************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:05:39 2020 Host name : nazare063.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.071650 0.000000 1.000000 0.000000 IC 14.071650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35914.69 MHz ( 1.197985 cm-1) @ Nuclear repulsion energy : 35.217391304348 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.42 seconds Total CPU time used in HERMIT: 2.61 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.389348 -1.901557 -0.775682 Huckel EHT eigenvalues for symmetry : 2 -0.830088 Huckel EHT eigenvalues for symmetry : 3 -0.830088 Huckel EHT eigenvalues for symmetry : 5 -26.390474 -1.405894 -0.507444 Huckel EHT eigenvalues for symmetry : 6 -0.629912 Huckel EHT eigenvalues for symmetry : 7 -0.629912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.540293411 2.84D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998726 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.745987656 6.23D-01 -2.06D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995453 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.758065016 1.34D-01 -1.21D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999087 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.759175826 4.56D-02 -1.11D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997726 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.759272153 7.50D-03 -9.63D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998114 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.759275009 8.87D-04 -2.86D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998061 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.759275063 1.05D-04 -5.41D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998064 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.759275063 1.02D-05 -7.77D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998064 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.759275063 9.18D-07 -7.96D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.759275063481 9.18D-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 -26.40749452 -1.89778758 -0.83073105 0.45818365 0.63454245 1.39066385 1.94317180 2.02349668 2.51598866 4.07606770 4.47491901 5.05924523 5.19342003 5.20945106 6.71110399 10.59342031 11.19881465 11.88297289 11.92814956 14.68109613 14.87276799 14.89873630 15.08994223 2 B3u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737 4.31536189 5.12372649 5.58521936 11.22466521 11.62269064 14.32438890 14.74499045 15.09591861 15.79509196 31.13811241 33.84392204 3 B2u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737 4.31536189 5.12372649 5.58521936 11.22466521 11.62269064 14.32438890 14.74499045 15.09591861 15.79509196 31.13811241 33.84392204 4 B1g 1.39066385 4.07606770 5.19342003 11.19881465 11.88297289 14.87276799 15.08994223 31.17651511 5 B1u -26.40707298 -1.43467599 0.26204956 0.57028344 0.94004617 1.79298449 1.99060827 2.40349517 3.80324888 4.86233161 5.17822197 5.35965250 5.47710399 6.76363383 8.31253402 11.44244084 11.93719585 12.90647443 13.28664825 14.41091696 14.93827909 15.63033113 6 B2g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542 5.23585568 5.55739880 6.59658459 12.13201871 13.62807547 14.39667270 15.24886073 15.46173257 16.76400099 31.78156469 34.27311989 7 B3g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542 5.23585568 5.55739880 6.59658459 12.13201871 13.62807547 14.39667270 15.24886073 15.46173257 16.76400099 31.78156469 34.27311989 8 Au 1.79298449 5.17822197 5.47710399 11.93719585 12.90647443 14.93827909 15.63033113 31.42189187 E(LUMO) : 0.26204956 au (symmetry 5) - E(HOMO) : -0.61722814 au (symmetry 7) ------------------------------------------ gap : 0.87927771 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.592 0.319 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.759275063481 @ Nuclear repulsion: 35.217391304348 @ Electronic energy: -233.976666367829 @ Final gradient norm: 0.000000918244 Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.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 0.7083 -0.0075 0.0036 0.0869 -0.0173 -0.0000 0.2046 2 F :s 0.0049 0.6283 0.2112 0.0605 -0.0375 -0.0000 1.1640 3 F :s -0.0001 0.0039 -0.0173 -0.8727 0.2244 -0.0000 -2.1113 4 F :s -0.0016 -0.0063 0.0103 0.0604 -0.0155 0.0000 2.1756 5 F :s -0.0019 -0.0552 0.1525 3.0840 -0.4421 0.0000 3.4068 6 F :pz -0.0066 -0.1471 0.6447 -0.1180 -0.1908 0.0000 -0.0497 7 F :pz 0.0033 -0.0107 -0.0037 0.1069 0.5723 -0.0000 -0.5115 8 F :pz 0.0040 0.0211 0.0108 -0.5434 -2.6056 0.0000 2.0668 9 F :pz 0.0015 0.0262 -0.0379 0.2689 1.4298 -0.0000 -0.6171 10 F :dxx -0.0005 0.0010 0.0009 -0.0316 0.0055 -0.0041 -0.0705 11 F :dyy -0.0005 0.0010 0.0009 -0.0316 0.0055 0.0041 -0.0705 12 F :dzz -0.0001 0.0027 -0.0031 -0.0321 0.0094 0.0000 -0.0644 13 F :dxx 0.0011 -0.0023 0.0004 -0.0587 0.0119 -0.0263 -0.1629 14 F :dyy 0.0011 -0.0023 0.0004 -0.0587 0.0119 0.0263 -0.1629 15 F :dzz -0.0007 0.0030 -0.0066 -0.0640 0.0243 -0.0000 -0.1271 16 F :dxx 0.0000 0.0009 -0.0084 -0.5762 0.1604 -0.3357 -1.3174 17 F :dyy 0.0000 0.0009 -0.0084 -0.5762 0.1604 0.3357 -1.3174 18 F :dzz 0.0001 0.0096 -0.0270 -0.5783 0.1478 -0.0000 -0.9386 19 F :fxxz -0.0001 0.0004 -0.0005 0.0029 0.0140 0.0000 -0.0093 20 F :fyyz -0.0001 0.0004 -0.0005 0.0029 0.0140 -0.0000 -0.0093 21 F :fzzz -0.0001 -0.0004 0.0009 0.0033 0.0111 0.0000 -0.0078 22 F :fxxz -0.0002 -0.0010 -0.0032 0.0529 0.2784 0.0063 -0.2349 23 F :fyyz -0.0002 -0.0010 -0.0032 0.0529 0.2784 -0.0063 -0.2349 24 F :fzzz -0.0002 -0.0046 0.0019 0.0573 0.2690 -0.0000 -0.2234 25 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 0.0069 -0.0228 26 F :g500 -0.0003 0.0005 -0.0001 -0.0213 0.0047 -0.0000 -0.0456 27 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 0.0069 -0.0501 28 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 -0.0069 -0.0228 29 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 -0.0069 -0.0501 30 F :g500 0.0000 0.0009 -0.0010 -0.0108 0.0043 0.0000 -0.0288 Orbital 8 9 10 11 12 13 1 F :s -0.1081 0.0304 -0.0000 -0.0533 0.4034 -0.0000 2 F :s -0.6938 0.2429 0.0000 0.1304 0.8964 -0.0000 3 F :s 0.9743 -0.4385 0.0000 1.0664 -5.5439 -0.0000 4 F :s -1.3839 1.3503 -0.0000 -2.1920 9.0971 0.0000 5 F :s -1.1928 -0.1810 0.0000 -0.1417 2.9034 0.0000 6 F :pz -0.3774 -0.5199 -0.0000 -0.6487 -0.1770 0.0000 7 F :pz -1.1695 -1.4953 0.0000 0.4123 0.0227 -0.0000 8 F :pz 5.2013 5.5543 -0.0000 -1.2871 -0.3355 0.0000 9 F :pz -0.9643 -0.2699 -0.0000 0.0914 0.0158 -0.0000 10 F :dxx 0.0320 -0.0120 0.0045 0.0587 -0.1623 0.0735 11 F :dyy 0.0320 -0.0120 -0.0045 0.0587 -0.1623 -0.0735 12 F :dzz 0.0356 -0.0046 -0.0000 -0.0344 -0.1881 0.0000 13 F :dxx 0.0534 -0.0052 -0.0094 0.0751 -0.4095 0.0204 14 F :dyy 0.0534 -0.0052 0.0094 0.0751 -0.4095 -0.0204 15 F :dzz 0.1054 -0.0897 0.0000 0.0976 -0.4235 -0.0000 16 F :dxx 0.3249 0.0712 -0.0711 0.0187 -1.4893 -0.2258 17 F :dyy 0.3249 0.0712 0.0711 0.0187 -1.4893 0.2258 18 F :dzz 0.8089 -0.5508 0.0000 0.4976 -1.4525 -0.0000 19 F :fxxz -0.0251 -0.0236 0.0301 0.0131 0.0072 -0.0023 20 F :fyyz -0.0251 -0.0236 -0.0301 0.0131 0.0072 0.0023 21 F :fzzz -0.0233 -0.0215 0.0000 0.0134 0.0088 0.0000 22 F :fxxz -0.5581 -0.6418 -0.3322 0.1786 0.0138 0.0135 23 F :fyyz -0.5581 -0.6418 0.3322 0.1786 0.0138 -0.0135 24 F :fzzz -0.5494 -0.6622 0.0000 0.3115 0.1131 -0.0000 25 F :g500 0.0145 -0.0106 0.0041 0.0304 -0.0570 0.0474 26 F :g500 0.0290 -0.0211 0.0000 0.0607 -0.1140 -0.0000 27 F :g500 0.0180 0.0025 0.0088 -0.0094 -0.1268 0.0533 28 F :g500 0.0145 -0.0106 -0.0041 0.0304 -0.0570 -0.0474 29 F :g500 0.0180 0.0025 -0.0088 -0.0094 -0.1268 -0.0533 30 F :g500 0.0044 0.0066 -0.0000 -0.0292 -0.0758 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664 2 F :px -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526 3 F :px 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812 4 F :px -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531 5 F :dxz -0.0030 0.0019 0.0093 0.0006 0.0647 -0.0000 0.0304 6 F :dxz -0.0039 -0.0001 0.0673 0.0190 -0.0147 -0.0000 0.0081 7 F :dxz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161 8 F :fxxx -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701 9 F :fxyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701 10 F :fxzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780 11 F :fxxx -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441 12 F :fxyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441 13 F :fxzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243 14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165 15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165 16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193 Orbital 8 9 10 11 1 F :px -0.0119 -0.1004 -0.0000 5.3174 2 F :px 0.0637 -0.0376 0.0000 -2.5285 3 F :px -0.3335 0.8002 0.0000 -5.7788 4 F :px 0.0033 -0.0375 0.0000 -1.0861 5 F :dxz -0.1481 -0.0290 0.0000 -0.0227 6 F :dxz 0.0412 0.6074 -0.0000 0.3213 7 F :dxz 0.4363 -0.0551 -0.0000 -0.0013 8 F :fxxx 0.0007 -0.0317 -0.0025 0.0409 9 F :fxyy 0.0007 -0.0317 0.0075 0.0409 10 F :fxzz 0.0216 0.0483 0.0000 0.0558 11 F :fxxx 0.1359 -0.0954 -0.0054 0.5667 12 F :fxyy 0.1359 -0.0954 0.0162 0.5667 13 F :fxzz -0.1793 -0.1586 -0.0000 0.5410 14 F :g500 -0.0861 0.0916 -0.1428 -0.0441 15 F :g500 -0.0861 0.0916 0.4284 -0.0441 16 F :g500 -0.1140 -0.2609 0.0000 -0.0322 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664 2 F :py -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526 3 F :py 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812 4 F :py -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531 5 F :dyz -0.0030 0.0019 0.0093 0.0006 0.0647 0.0000 0.0304 6 F :dyz -0.0039 -0.0001 0.0673 0.0190 -0.0147 0.0000 0.0081 7 F :dyz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161 8 F :fxxy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701 9 F :fyyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701 10 F :fyzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780 11 F :fxxy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441 12 F :fyyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441 13 F :fyzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243 14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165 15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165 16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193 Orbital 8 9 10 11 1 F :py -0.0119 -0.1004 -0.0000 5.3174 2 F :py 0.0637 -0.0376 0.0000 -2.5285 3 F :py -0.3335 0.8002 0.0000 -5.7788 4 F :py 0.0033 -0.0375 0.0000 -1.0861 5 F :dyz -0.1481 -0.0290 0.0000 -0.0227 6 F :dyz 0.0412 0.6074 -0.0000 0.3213 7 F :dyz 0.4363 -0.0551 -0.0000 -0.0013 8 F :fxxy 0.0007 -0.0317 0.0075 0.0409 9 F :fyyy 0.0007 -0.0317 -0.0025 0.0409 10 F :fyzz 0.0216 0.0483 0.0000 0.0558 11 F :fxxy 0.1359 -0.0954 0.0162 0.5667 12 F :fyyy 0.1359 -0.0954 -0.0054 0.5667 13 F :fyzz -0.1793 -0.1586 -0.0000 0.5410 14 F :g500 -0.0861 0.0916 0.4284 -0.0441 15 F :g500 -0.0861 0.0916 -0.1428 -0.0441 16 F :g500 -0.1140 -0.2609 0.0000 -0.0322 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0081 -0.0091 0.1471 -0.0076 0.0000 -0.1781 -0.0414 2 F :dxy 0.0526 0.0189 0.0407 -0.0913 -0.0000 3.8854 1.0329 3 F :dxy 0.6715 0.1422 -0.4517 -0.0073 -0.0000 0.1065 -0.0013 4 F :fxyz -0.0001 -0.0602 -0.0045 0.0020 0.0000 -0.2109 0.7815 5 F :fxyz -0.0126 0.6643 0.0270 0.0731 0.0000 0.0850 -0.3035 6 F :g500 -0.0137 -0.0083 0.0949 -0.0648 -0.2039 -0.4953 -0.1286 7 F :g500 -0.0137 -0.0083 0.0949 -0.0648 0.2039 -0.4953 -0.1286 8 F :g500 -0.0139 -0.0175 0.1066 0.4551 0.0000 -0.4717 -0.1434 Orbital 8 1 F :dxy -3.7854 2 F :dxy 15.3347 3 F :dxy -0.4279 6 F :g500 -1.6353 7 F :g500 -1.6353 8 F :g500 -1.6440 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0038 0.0025 -0.0307 0.0968 -0.0000 -0.0915 2 F :s 0.0047 0.6999 -0.3019 -0.1210 0.1402 -0.0000 -0.5202 3 F :s -0.0001 0.0076 0.0229 0.1488 -1.3196 -0.0000 0.5298 4 F :s -0.0011 0.0082 0.0395 -0.0380 -1.2186 0.0000 -0.2721 5 F :s -0.0013 0.0247 -1.3697 0.9756 11.6043 0.0000 1.1201 6 F :pz -0.0063 0.1462 0.6010 0.5450 0.0739 -0.0000 -0.7483 7 F :pz 0.0037 -0.0011 0.0701 -0.1894 -0.1046 0.0000 -0.4038 8 F :pz 0.0012 -0.0221 -0.3414 1.0498 0.5068 0.0000 1.8998 9 F :pz 0.0012 -0.0200 1.0901 -1.7532 -3.4573 0.0000 -1.3510 10 F :dxx -0.0005 0.0023 -0.0022 0.0074 -0.0384 -0.0023 0.0218 11 F :dyy -0.0005 0.0023 -0.0022 0.0074 -0.0384 0.0023 0.0218 12 F :dzz -0.0001 0.0003 -0.0018 0.0158 -0.0348 -0.0000 0.0425 13 F :dxx 0.0011 -0.0003 -0.0027 0.0161 -0.0882 -0.0390 0.0510 14 F :dyy 0.0011 -0.0003 -0.0027 0.0161 -0.0882 0.0390 0.0510 15 F :dzz -0.0009 -0.0010 0.0177 -0.0216 -0.1277 -0.0000 -0.0365 16 F :dxx 0.0000 0.0054 0.0424 0.0416 -1.1614 -0.4190 0.1572 17 F :dyy 0.0000 0.0054 0.0424 0.0416 -1.1614 0.4190 0.1572 18 F :dzz 0.0006 -0.0008 -0.0349 0.3552 -0.9622 0.0000 1.3086 19 F :fxxz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 0.0003 -0.0289 20 F :fyyz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 -0.0003 -0.0289 21 F :fzzz -0.0001 0.0003 0.0028 -0.0065 -0.0014 0.0000 -0.0163 22 F :fxxz 0.0001 0.0009 0.0420 -0.1107 -0.0448 -0.0052 -0.2571 23 F :fyyz 0.0001 0.0009 0.0420 -0.1107 -0.0448 0.0052 -0.2571 24 F :fzzz -0.0000 0.0017 0.0578 -0.1597 -0.0837 -0.0000 -0.3974 25 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 0.0089 0.0074 26 F :g500 -0.0003 0.0009 -0.0001 0.0041 -0.0275 -0.0000 0.0147 27 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 0.0078 0.0119 28 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 -0.0089 0.0074 29 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 -0.0078 0.0119 30 F :g500 0.0000 0.0001 -0.0013 0.0069 -0.0100 0.0000 0.0171 Orbital 8 9 10 11 12 1 F :s -0.2151 0.0499 0.0258 0.0000 0.3915 2 F :s -1.2463 0.2475 -0.0046 0.0000 0.8677 3 F :s 2.7971 -1.1903 0.8943 0.0000 -6.6304 4 F :s -1.3628 -0.4932 -1.5717 -0.0000 9.5385 5 F :s -11.7186 -0.3033 -3.9893 0.0000 8.7246 6 F :pz 0.1213 0.2500 -0.2169 0.0000 -0.1669 7 F :pz 0.0955 -4.7636 0.0525 -0.0000 0.1944 8 F :pz -0.3428 19.5040 -1.3864 0.0000 -1.1797 9 F :pz 2.6925 0.1794 1.7266 -0.0000 -1.4953 10 F :dxx 0.0788 -0.0275 -0.0116 -0.0534 -0.1641 11 F :dyy 0.0788 -0.0275 -0.0116 0.0534 -0.1641 12 F :dzz 0.0617 -0.0014 -0.0003 0.0000 -0.1857 13 F :dxx 0.2075 -0.0590 0.0006 -0.0101 -0.4828 14 F :dyy 0.2075 -0.0590 0.0006 0.0101 -0.4828 15 F :dzz 0.2430 -0.1823 0.3411 0.0000 -0.6202 16 F :dxx 2.0870 -0.4931 0.6077 0.1289 -2.2966 17 F :dyy 2.0870 -0.4931 0.6077 -0.1289 -2.2966 18 F :dzz 1.2369 -3.1695 -0.9297 -0.0000 -1.5739 19 F :fxxz 0.0053 -0.0220 0.0688 -0.0216 0.0071 20 F :fyyz 0.0053 -0.0220 0.0688 0.0216 0.0071 21 F :fzzz -0.0002 -0.0274 0.0401 -0.0000 0.0133 22 F :fxxz 0.0380 -1.7085 0.3920 0.2975 0.1514 23 F :fyyz 0.0380 -1.7085 0.3920 -0.2975 0.1514 24 F :fzzz 0.1236 -1.7756 0.7668 -0.0000 0.0267 25 F :g500 0.0279 -0.0179 -0.0000 -0.0347 -0.0614 26 F :g500 0.0559 -0.0358 -0.0001 0.0000 -0.1227 27 F :g500 0.0604 -0.0049 0.0214 -0.0276 -0.1419 28 F :g500 0.0279 -0.0179 -0.0000 0.0347 -0.0614 29 F :g500 0.0604 -0.0049 0.0214 0.0276 -0.1419 30 F :g500 0.0217 0.0136 -0.0112 0.0000 -0.0634 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304 2 F :px -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229 3 F :px -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912 4 F :px 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540 5 F :dxz 0.0002 0.0020 0.0017 0.0093 -0.0000 0.0510 0.1679 6 F :dxz 0.0002 0.0053 0.0593 -0.0977 0.0000 0.0303 -0.0025 7 F :dxz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094 8 F :fxxx 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179 9 F :fxyy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179 10 F :fxzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351 11 F :fxxx 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943 12 F :fxyy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943 13 F :fxzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986 14 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120 15 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120 16 F :g500 0.0002 0.0005 -0.0092 0.0198 -0.0000 0.0260 0.0909 Orbital 8 9 10 11 1 F :px -0.0471 0.0000 1.5642 4.9530 2 F :px -0.6744 -0.0000 -0.6650 -2.2838 3 F :px 2.4283 -0.0000 -1.8867 -5.7101 4 F :px 0.1168 -0.0000 -0.4054 -0.8650 5 F :dxz -0.0122 0.0000 -0.0767 0.0481 6 F :dxz -0.0329 -0.0000 1.6333 -1.2166 7 F :dxz -1.2461 -0.0000 0.3913 -0.1562 8 F :fxxx 0.0143 0.0072 0.0450 0.0279 9 F :fxyy 0.0143 -0.0216 0.0450 0.0279 10 F :fxzz -0.0487 -0.0000 -0.1236 0.0866 11 F :fxxx -0.3808 0.0024 0.1832 0.5582 12 F :fxyy -0.3808 -0.0072 0.1832 0.5582 13 F :fxzz 0.6194 0.0000 0.0077 0.6266 14 F :g500 -0.0030 -0.1457 -0.3485 0.1834 15 F :g500 -0.0030 0.4372 -0.3485 0.1834 16 F :g500 0.0157 0.0000 -0.0057 0.1111 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304 2 F :py -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229 3 F :py -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912 4 F :py 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540 5 F :dyz 0.0002 0.0020 0.0017 0.0093 0.0000 0.0510 0.1679 6 F :dyz 0.0002 0.0053 0.0593 -0.0977 -0.0000 0.0303 -0.0025 7 F :dyz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094 8 F :fxxy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179 9 F :fyyy 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179 10 F :fyzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351 11 F :fxxy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943 12 F :fyyy 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943 13 F :fyzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986 14 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120 15 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120 16 F :g500 0.0002 0.0005 -0.0092 0.0198 0.0000 0.0260 0.0909 Orbital 8 9 10 11 1 F :py -0.0471 0.0000 1.5642 4.9530 2 F :py -0.6744 -0.0000 -0.6650 -2.2838 3 F :py 2.4283 -0.0000 -1.8867 -5.7101 4 F :py 0.1168 -0.0000 -0.4054 -0.8650 5 F :dyz -0.0122 0.0000 -0.0767 0.0481 6 F :dyz -0.0329 -0.0000 1.6333 -1.2166 7 F :dyz -1.2461 -0.0000 0.3913 -0.1562 8 F :fxxy 0.0143 -0.0216 0.0450 0.0279 9 F :fyyy 0.0143 0.0072 0.0450 0.0279 10 F :fyzz -0.0487 0.0000 -0.1236 0.0866 11 F :fxxy -0.3808 -0.0072 0.1832 0.5582 12 F :fyyy -0.3808 0.0024 0.1832 0.5582 13 F :fyzz 0.6194 0.0000 0.0077 0.6266 14 F :g500 -0.0030 0.4372 -0.3485 0.1834 15 F :g500 -0.0030 -0.1457 -0.3485 0.1834 16 F :g500 0.0157 0.0000 -0.0057 0.1111 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0046 0.1069 0.1202 -0.0000 0.0033 -0.2018 0.0249 2 F :dxy 0.0780 0.0201 -0.0053 -0.0000 0.0920 4.0834 -0.3461 3 F :dxy 0.8380 -0.2578 -0.5932 -0.0000 0.0816 0.1376 -0.1299 4 F :fxyz -0.0007 0.0433 -0.0483 0.0000 -0.1491 -0.0558 -0.8263 5 F :fxyz 0.0104 -0.5950 0.6371 -0.0000 -0.0792 0.0223 0.5067 6 F :g500 -0.0177 0.0695 0.0765 -0.2043 -0.0937 -0.5129 0.0675 7 F :g500 -0.0177 0.0695 0.0765 0.2043 -0.0937 -0.5129 0.0675 8 F :g500 -0.0157 0.0551 0.0886 -0.0000 0.4618 -0.5423 -0.0787 Orbital 8 1 F :dxy -3.7932 2 F :dxy 15.3367 3 F :dxy -0.4827 6 F :g500 -1.6343 7 F :g500 -1.6343 8 F :g500 -1.6248 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4075 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4071 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3114994055848967 Iter. 1: Coupled cluster CC2 energy : -199.3114648003923435 Iter. 2: Coupled cluster CC2 energy : -199.3160329477171615 Iter. 3: Coupled cluster CC2 energy : -199.3166126482321658 Iter. 4: Coupled cluster CC2 energy : -199.3165299877214807 Iter. 5: Coupled cluster CC2 energy : -199.3165276850150178 Iter. 6: Coupled cluster CC2 energy : -199.3165331737680788 Iter. 7: Coupled cluster CC2 energy : -199.3165330331147800 Iter. 8: Coupled cluster CC2 energy : -199.3165330414306311 CC2 energy converged to within 0.10D-07 is -199.316533041431 Final 2-norm of the CC vector function: 3.83575075D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7592750635 Total MP2 energy: -199.3114994056 Total CC2 energy: -199.3165330414 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8750906868 23.8124288966 2 0.9134783793 24.8570111459 3 0.9340937309 25.4179833989 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.441442354648416 @@ 1 2 -198.403054662157274 @@ 1 3 -198.382439310558453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1918 % Double Excitation Contribution : 3.8082 % ||T1||/||T2|| : 5.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.680513 | | 7 7 | 1 1 | 128 | | 0.680513 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.040752 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.040752 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.053170 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.042278 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.053170 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.042278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.268479 | | 2 2 | 1 1 | 55 | | -0.220226 | | 3 3 | 1 1 | 70 | | -0.220226 | | 6 6 | 1 1 | 113 | | 0.619447 | | 7 7 | 1 1 | 128 | | 0.619447 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.058592 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.062318 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.046080 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.062318 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.046080 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.046080 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.046080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2297 % Double Excitation Contribution : 3.7703 % ||T1||/||T2|| : 5.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.894536 | | 2 2 | 1 1 | 55 | | -0.235429 | | 3 3 | 1 1 | 70 | | -0.235429 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.043245 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.043245 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.039637 | | 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.045123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038835 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8279208950 22.5288735680 2 0.8589570076 23.3734091537 3 0.9109455493 24.7880893376 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.488612146477180 @@ 1 2 -198.457576033827479 @@ 1 3 -198.405587492084891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9466 % Double Excitation Contribution (+/-): 0.4756 % / 0.5778 % ||T1||/||T2|| : 9.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.228278 | | 2 2 | 1 1 | 55 | | 0.268997 | | 3 3 | 1 1 | 70 | | 0.268997 | | 6 6 | 1 1 | 113 | | 0.617008 | | 7 7 | 1 1 | 128 | | 0.617008 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024198 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.022084 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6737 % Double Excitation Contribution (+/-): 0.4377 % / 0.8886 % ||T1||/||T2|| : 8.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.204009 | | 3 3 | 1 1 | 70 | | 0.204009 | | 6 6 | 1 1 | 113 | | -0.669655 | | 7 7 | 1 1 | 128 | | 0.669655 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030235 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.023587 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.024613 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.023587 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7824 % Double Excitation Contribution (+/-): 0.4183 % / 0.7994 % ||T1||/||T2|| : 9.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.943811 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.030450 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.022991 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.022991 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024455 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.022120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022069 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3109025363 8.4600883675 2 0.7201610884 19.5965800704 3 0.8634248616 23.4949856453 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.005630505116386 @@ 2 2 -198.596371952997885 @@ 2 3 -198.453108179834146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8050 % Double Excitation Contribution : 3.1950 % ||T1||/||T2|| : 5.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.929309 | | 5 6 | 2 1 | 82 | | 0.313133 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.074456 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.056867 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.036177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3083 % Double Excitation Contribution : 4.6917 % ||T1||/||T2|| : 4.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.294226 | | 5 6 | 2 1 | 82 | | 0.920326 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.044442 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.067789 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0561 % Double Excitation Contribution : 5.9439 % ||T1||/||T2|| : 3.9779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.957953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053530 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.112475 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.081732 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.057612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2565003047 6.9797283423 2 0.7058408314 19.2069060553 3 0.8441153507 22.9695471252 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.060032736687560 @@ 2 2 -198.610692209995818 @@ 2 3 -198.472417690737046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0139 % Double Excitation Contribution (+/-): 0.2735 % / 0.7126 % ||T1||/||T2|| : 10.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.930542 | | 5 6 | 2 1 | 82 | | 0.341524 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032821 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.026606 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.020669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3685 % Double Excitation Contribution (+/-): 0.5544 % / 1.0771 % ||T1||/||T2|| : 7.7649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.320348 | | 5 6 | 2 1 | 82 | | 0.913887 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.042524 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7463 % Double Excitation Contribution (+/-): 0.8248 % / 1.4289 % ||T1||/||T2|| : 6.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.955015 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.050199 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.038495 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.056408 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.041066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030025 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3109025363 8.4600883675 2 0.7201610884 19.5965800704 3 0.8634248616 23.4949856453 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.005630505116386 @@ 3 2 -198.596371952997885 @@ 3 3 -198.453108179834175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8050 % Double Excitation Contribution : 3.1950 % ||T1||/||T2|| : 5.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.929309 | | 5 7 | 2 1 | 90 | | 0.313133 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.074456 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.056867 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.036177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3083 % Double Excitation Contribution : 4.6917 % ||T1||/||T2|| : 4.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.294226 | | 5 7 | 2 1 | 90 | | 0.920326 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.044442 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.067789 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0561 % Double Excitation Contribution : 5.9439 % ||T1||/||T2|| : 3.9779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.957953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053530 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.112475 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.081732 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.057612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048760 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2565003047 6.9797283423 2 0.7058408314 19.2069060553 3 0.8441153507 22.9695471252 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.060032736687560 @@ 3 2 -198.610692209995790 @@ 3 3 -198.472417690737075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0139 % Double Excitation Contribution (+/-): 0.2735 % / 0.7126 % ||T1||/||T2|| : 10.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.930542 | | 5 7 | 2 1 | 90 | | 0.341524 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032821 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.026606 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.020669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3685 % Double Excitation Contribution (+/-): 0.5544 % / 1.0771 % ||T1||/||T2|| : 7.7649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.320348 | | 5 7 | 2 1 | 90 | | 0.913887 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.042524 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7463 % Double Excitation Contribution (+/-): 0.8248 % / 1.4289 % ||T1||/||T2|| : 6.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.955015 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.038495 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.050199 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.056408 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.041066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030025 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8750908468 23.8124332514 2 0.8752588061 23.8170036563 3 0.9621835793 26.1823470561 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.441442194613785 @@ 4 2 -198.441274235316740 @@ 4 3 -198.354349462158154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8096 % Double Excitation Contribution : 4.1904 % ||T1||/||T2|| : 4.7817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.679119 | | 7 6 | 1 1 | 55 | | 0.679200 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.053062 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042190 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.053068 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.042196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0272 % Double Excitation Contribution : 3.9728 % ||T1||/||T2|| : 4.9164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.677949 | | 7 6 | 1 1 | 55 | | 0.678088 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.052638 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.041917 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.052649 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.041925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9702 % Double Excitation Contribution : 6.0298 % ||T1||/||T2|| : 3.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.675106 | | 3 2 | 1 1 | 17 | | 0.675167 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.081967 | | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.059352 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.081955 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.059348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049111 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8589572201 23.3734149362 2 0.8757654747 23.8307908091 3 0.9558102312 26.0089194337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.457575821324980 @@ 4 2 -198.440767566759718 @@ 4 3 -198.360722810203612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6737 % Double Excitation Contribution (+/-): 0.4377 % / 0.8886 % ||T1||/||T2|| : 8.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.204015 | | 3 2 | 1 1 | 17 | | 0.204017 | | 6 7 | 1 1 | 70 | | 0.669650 | | 7 6 | 1 1 | 55 | | 0.669656 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.023588 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.024613 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.023588 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.024614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4720 % Double Excitation Contribution (+/-): 0.5027 % / 1.0252 % ||T1||/||T2|| : 8.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.686770 | | 7 6 | 1 1 | 55 | | 0.686777 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.025545 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.026687 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.025545 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.9061 % / 1.5428 % ||T1||/||T2|| : 6.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.670158 | | 3 2 | 1 1 | 17 | | 0.670232 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.038780 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.038771 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.042067 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.042058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6706134297 18.2483196919 2 0.7384888770 20.0953045668 3 0.8194845612 22.2993092482 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.645919611731188 @@ 5 2 -198.578044164432185 @@ 5 3 -198.497048480257348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4408 % Double Excitation Contribution : 3.5592 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.421407 | | 3 7 | 1 1 | 129 | | 0.421407 | | 5 1 | 1 2 | 29 | | 0.747216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.039973 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.039973 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.047082 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.053409 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.038276 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7634 % Double Excitation Contribution : 4.2366 % ||T1||/||T2|| : 4.7543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689600 | | 3 7 | 1 1 | 129 | | -0.689600 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.056281 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.056281 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.044013 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.044013 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.065650 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3951 % Double Excitation Contribution : 4.6049 % ||T1||/||T2|| : 4.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.528034 | | 3 7 | 1 1 | 129 | | -0.528034 | | 5 1 | 1 2 | 29 | | 0.584238 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.060419 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.060419 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.044926 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.044490 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054417 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.044678 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.044678 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.054417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042918 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4986187042 13.5681051350 2 0.7050630634 19.1857419114 3 0.7260527618 19.7569006570 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.817914337202978 @@ 5 2 -198.611469977995654 @@ 5 3 -198.590480279670260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4409 % Double Excitation Contribution (+/-): 0.1558 % / 0.4033 % ||T1||/||T2|| : 13.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.917837 | | 5 1 | 2 2 | 30 | | 0.375623 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003895 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007917 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007431 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004700 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004471 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006234 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003079 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003821 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011707 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.006835 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.003163 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.003163 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004125 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006751 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005562 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007222 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003899 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007222 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003899 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.011077 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.005871 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003639 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003639 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007164 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003491 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004033 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003232 | | 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003125 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006234 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013634 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009896 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004934 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005678 | | 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003125 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008613 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006019 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005695 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007260 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003176 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004649 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003504 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003785 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003315 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003476 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005695 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007260 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003176 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004649 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003504 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003785 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003315 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003476 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003430 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003102 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004146 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005594 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003017 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003430 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003102 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005227 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004226 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003532 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.002999 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004226 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003532 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.002999 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003279 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006931 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003277 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003385 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.003240 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004217 | | 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003292 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003924 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | 0.003267 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.003470 | | 6 6 2 6 | 7 3 1 1 | 63 115 | (-) 16365 | -0.003071 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003736 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007414 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010314 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003652 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003385 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.003240 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004217 | | 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003292 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003924 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | 0.003267 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.003470 | | 5 7 1 7 | 20 3 2 1 | 48 130 | (-) 18495 | -0.003071 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007414 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010314 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003652 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003736 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003427 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003621 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.004176 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005116 | | 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003218 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.003053 | | 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003642 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005518 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006872 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003445 | | 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003449 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003427 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003621 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.004176 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005116 | | 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003218 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.003053 | | 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003642 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005518 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006872 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003445 | | 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6688 % Double Excitation Contribution (+/-): 0.5521 % / 0.7791 % ||T1||/||T2|| : 8.6092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689941 | | 3 7 | 1 1 | 129 | | 0.689941 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.027729 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027729 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.024850 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.024850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5099 % Double Excitation Contribution (+/-): 0.5170 % / 0.9731 % ||T1||/||T2|| : 8.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.697334 | | 3 7 | 1 1 | 129 | | 0.697334 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.027906 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027906 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.026735 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.026735 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.026673 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.026673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024414 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5345399046 14.5455707185 2 0.6335746924 17.2404443796 3 0.8168988542 22.2289485817 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.781993136871023 @@ 6 2 -198.682958349067377 @@ 6 3 -198.499634187251530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5062 % Double Excitation Contribution : 4.4938 % ||T1||/||T2|| : 4.6101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.922961 | | 5 2 | 2 1 | 32 | | 0.308685 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.102929 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.073508 | | 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.046582 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5810 % Double Excitation Contribution : 4.4190 % ||T1||/||T2|| : 4.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.964355 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.061191 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.077203 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.052083 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.051966 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.042322 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6673 % Double Excitation Contribution : 4.3327 % ||T1||/||T2|| : 4.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.956904 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059719 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.073786 | | 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.045869 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.051991 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.044106 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048029 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.041947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195619 Printed all double excitations greater than 0.041630 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4903361582 13.3427255919 2 0.6208353916 16.8937903724 3 0.8132802694 22.1304818802 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.826196883263435 @@ 6 2 -198.695697649813184 @@ 6 3 -198.503252772059199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7847 % Double Excitation Contribution (+/-): 0.2972 % / 0.9181 % ||T1||/||T2|| : 9.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.931997 | | 5 2 | 2 1 | 32 | | 0.332298 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.042185 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.033558 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.024251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4455 % Double Excitation Contribution (+/-): 0.5518 % / 1.0027 % ||T1||/||T2|| : 7.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.978678 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030175 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.038468 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.027711 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.037281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4400 % Double Excitation Contribution (+/-): 0.5311 % / 1.0289 % ||T1||/||T2|| : 7.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.967629 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.029633 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.036705 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.025671 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5345399046 14.5455707185 2 0.6335746924 17.2404443796 3 0.8168988542 22.2289485817 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.781993136871023 @@ 7 2 -198.682958349067349 @@ 7 3 -198.499634187251530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5062 % Double Excitation Contribution : 4.4938 % ||T1||/||T2|| : 4.6101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.922961 | | 5 3 | 2 1 | 40 | | 0.308685 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.102929 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.073508 | | 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.046582 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5810 % Double Excitation Contribution : 4.4190 % ||T1||/||T2|| : 4.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.964355 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.061191 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.077203 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.052083 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.051966 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048335 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.042322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6673 % Double Excitation Contribution : 4.3327 % ||T1||/||T2|| : 4.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.956904 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059719 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.073786 | | 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.045869 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.044106 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.051991 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.041947 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195619 Printed all double excitations greater than 0.041630 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4903361582 13.3427255919 2 0.6208353916 16.8937903724 3 0.8132802694 22.1304818802 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.826196883263464 @@ 7 2 -198.695697649813184 @@ 7 3 -198.503252772059199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7847 % Double Excitation Contribution (+/-): 0.2972 % / 0.9181 % ||T1||/||T2|| : 9.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.931997 | | 5 3 | 2 1 | 40 | | 0.332298 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.042185 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.033558 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.024251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4455 % Double Excitation Contribution (+/-): 0.5518 % / 1.0027 % ||T1||/||T2|| : 7.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.978678 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030175 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.038468 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.037281 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.027711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4400 % Double Excitation Contribution (+/-): 0.5311 % / 1.0289 % ||T1||/||T2|| : 7.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.967629 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.029633 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.036705 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037514 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.025671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7384894024 20.0953188642 2 0.7407438486 20.1566654657 3 1.0987605571 29.8987956742 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.578043639013259 @@ 8 2 -198.575789192822157 @@ 8 3 -198.217772484324314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7634 % Double Excitation Contribution : 4.2366 % ||T1||/||T2|| : 4.7544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689578 | | 3 6 | 1 1 | 55 | | 0.689622 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044017 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044014 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.056282 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.056278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9057 % Double Excitation Contribution : 4.0943 % ||T1||/||T2|| : 4.8399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689913 | | 3 6 | 1 1 | 55 | | -0.689880 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044032 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044034 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.056311 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.056314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0666 % Double Excitation Contribution : 5.9334 % ||T1||/||T2|| : 3.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.684064 | | 7 2 | 1 1 | 17 | | 0.684106 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.058689 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.058684 | | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.079863 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.079858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193976 Printed all double excitations greater than 0.048717 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7260543373 19.7569435301 2 0.7411521340 20.1677754754 3 1.0915969257 29.7038633478 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.590478704113082 @@ 8 2 -198.575380907464279 @@ 8 3 -198.224936115724205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5099 % Double Excitation Contribution (+/-): 0.5170 % / 0.9731 % ||T1||/||T2|| : 8.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.697314 | | 3 6 | 1 1 | 55 | | 0.697354 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.027906 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027905 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.026673 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.026672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3974 % Double Excitation Contribution (+/-): 0.5502 % / 1.0524 % ||T1||/||T2|| : 7.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698827 | | 3 6 | 1 1 | 55 | | -0.698812 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.028529 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.028530 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027263 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6774 % Double Excitation Contribution (+/-): 0.8406 % / 1.4820 % ||T1||/||T2|| : 6.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.695806 | | 7 2 | 1 1 | 17 | | 0.695766 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.037493 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.040644 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.037496 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.040647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030480 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3165330414306311 Iter. 1: Coupled cluster CCSD energy : -199.3048170124822036 Iter. 2: Coupled cluster CCSD energy : -199.3118701394134291 Iter. 3: Coupled cluster CCSD energy : -199.3129658118764098 Iter. 4: Coupled cluster CCSD energy : -199.3130025033385664 Iter. 5: Coupled cluster CCSD energy : -199.3130235785185675 Iter. 6: Coupled cluster CCSD energy : -199.3130143792807019 Iter. 7: Coupled cluster CCSD energy : -199.3130126405200429 Iter. 8: Coupled cluster CCSD energy : -199.3130124437913651 Iter. 9: Coupled cluster CCSD energy : -199.3130122434689042 Iter. 10: Coupled cluster CCSD energy : -199.3130122258125141 Iter. 11: Coupled cluster CCSD energy : -199.3130122053028970 Iter. 12: Coupled cluster CCSD energy : -199.3130122033543898 CCSD energy converged to within 0.10D-07 is -199.313012203354 Final 2-norm of the CC vector function: 6.26203625D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3165330414 Total CCSD energy: -199.3130122034 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8122233323 22.1017211590 2 0.8219914038 22.3675239058 3 0.8850969372 24.0847128199 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.500788871074178 @@ 1 2 -198.491020799564097 @@ 1 3 -198.427915266202348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6125 % Double Excitation Contribution : 94.3875 % ||T1||/||T2|| : 0.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.165761 | | 7 7 | 1 1 | 128 | | -0.165761 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.523343 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.356531 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.523343 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.356531 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.200596 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.200596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.047382 Printed all double excitations greater than 0.194306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5776 % Double Excitation Contribution : 93.4224 % ||T1||/||T2|| : 0.2653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.156737 | | 6 6 | 1 1 | 113 | | -0.129186 | | 7 7 | 1 1 | 128 | | -0.129186 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.517126 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.349014 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.517126 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.349014 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.207582 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.207582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.051294 Printed all double excitations greater than 0.193311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0980 % Double Excitation Contribution : 4.9020 % ||T1||/||T2|| : 4.4045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.198999 | | 3 3 | 1 1 | 70 | | 0.198999 | | 6 6 | 1 1 | 113 | | -0.658678 | | 7 7 | 1 1 | 128 | | 0.658678 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.068932 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.068932 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.048245 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.048245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044281 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8300760196 22.5875174917 2 0.8648209650 23.5329755519 3 0.9117761734 24.8106917665 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.482936183796966 @@ 1 2 -198.448191238337927 @@ 1 3 -198.401236030003986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0474 % Double Excitation Contribution (+/-): 0.3911 % / 0.5614 % ||T1||/||T2|| : 10.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.246147 | | 2 2 | 1 1 | 55 | | 0.303244 | | 3 3 | 1 1 | 70 | | 0.303244 | | 6 6 | 1 1 | 113 | | 0.596087 | | 7 7 | 1 1 | 128 | | 0.596087 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.021817 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.021192 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.021192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.2933 % / 0.8358 % ||T1||/||T2|| : 9.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.255379 | | 3 3 | 1 1 | 70 | | 0.255379 | | 6 6 | 1 1 | 113 | | -0.652173 | | 7 7 | 1 1 | 128 | | 0.652173 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028496 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.022958 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8438 % Double Excitation Contribution (+/-): 0.2983 % / 0.8580 % ||T1||/||T2|| : 9.2459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.938186 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025311 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.023497 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096719915 8.4266035408 2 0.7310834206 19.8937918478 3 0.8758939736 23.8342874415 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.003340211815981 @@ 2 2 -198.581928782741215 @@ 2 3 -198.437118229803730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0545 % Double Excitation Contribution : 3.9455 % ||T1||/||T2|| : 4.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.922478 | | 5 6 | 2 1 | 82 | | 0.320957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.095057 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.063051 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.040376 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.043053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4656 % Double Excitation Contribution : 4.5344 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.307110 | | 5 6 | 2 1 | 82 | | 0.910917 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.052825 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.062180 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.062756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6233 % Double Excitation Contribution : 6.3767 % ||T1||/||T2|| : 3.8317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.948917 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.131892 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.089398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050504 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536143995 6.9011988653 2 0.7146595324 19.4468751149 3 0.8553536637 23.2753571785 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.059397803877459 @@ 2 2 -198.598352670974890 @@ 2 3 -198.457658539646843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8971 % Double Excitation Contribution (+/-): 0.2177 % / 0.8852 % ||T1||/||T2|| : 9.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.926399 | | 5 6 | 2 1 | 82 | | 0.350422 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.038418 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.029122 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.025030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5582 % Double Excitation Contribution (+/-): 0.3861 % / 1.0557 % ||T1||/||T2|| : 8.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.223165 | | 5 6 | 1 1 | 81 | | -0.331852 | | 5 6 | 2 1 | 82 | | 0.899438 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.034703 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.034416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8091 % Double Excitation Contribution (+/-): 0.6264 % / 1.5645 % ||T1||/||T2|| : 6.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.939520 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.046069 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.033037 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.067551 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.045964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029603 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096719915 8.4266035408 2 0.7310834206 19.8937918478 3 0.8758939736 23.8342874415 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.003340211815953 @@ 3 2 -198.581928782741215 @@ 3 3 -198.437118229803730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0545 % Double Excitation Contribution : 3.9455 % ||T1||/||T2|| : 4.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.922478 | | 5 7 | 2 1 | 90 | | 0.320957 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.095057 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.063051 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.040376 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.043053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4656 % Double Excitation Contribution : 4.5344 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.307110 | | 5 7 | 2 1 | 90 | | 0.910917 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.052825 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.062180 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.062756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6233 % Double Excitation Contribution : 6.3767 % ||T1||/||T2|| : 3.8317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.948917 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.131892 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.089398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050504 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536143995 6.9011988653 2 0.7146595324 19.4468751149 3 0.8553536637 23.2753571785 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.059397803877431 @@ 3 2 -198.598352670974890 @@ 3 3 -198.457658539646843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8971 % Double Excitation Contribution (+/-): 0.2177 % / 0.8852 % ||T1||/||T2|| : 9.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.926399 | | 5 7 | 2 1 | 90 | | 0.350422 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.038418 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.029122 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.025030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5582 % Double Excitation Contribution (+/-): 0.3861 % / 1.0557 % ||T1||/||T2|| : 8.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.223165 | | 5 7 | 1 1 | 89 | | -0.331852 | | 5 7 | 2 1 | 90 | | 0.899438 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.034703 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.034416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8091 % Double Excitation Contribution (+/-): 0.6264 % / 1.5645 % ||T1||/||T2|| : 6.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.939520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.033037 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.046069 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.067551 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.045964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029603 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8122232606 22.1017192073 2 0.8834755360 24.0405922513 3 0.8850968606 24.0847107380 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.500788942797470 @@ 4 2 -198.429536667312959 @@ 4 3 -198.427915342712510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4401 % Double Excitation Contribution : 96.5599 % ||T1||/||T2|| : 0.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.129774 | | 7 6 | 1 1 | 55 | | -0.129774 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.819467 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.279133 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.279133 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.314101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.037095 Printed all double excitations greater than 0.196530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3529 % Double Excitation Contribution : 3.6471 % ||T1||/||T2|| : 5.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.664222 | | 7 6 | 1 1 | 55 | | 0.664222 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.048535 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.038316 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.048535 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.038316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6703 % Double Excitation Contribution : 6.3297 % ||T1||/||T2|| : 3.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.197493 | | 3 2 | 1 1 | 17 | | 0.197493 | | 6 7 | 1 1 | 70 | | 0.653717 | | 7 6 | 1 1 | 55 | | 0.653717 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.136825 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.062863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050318 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7902809057 21.5046373599 2 0.8648219313 23.5330018463 3 0.8850864308 24.0844269287 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.522731297614570 @@ 4 2 -198.448190272034424 @@ 4 3 -198.427925772512737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4227 % Double Excitation Contribution (+/-): 0.2986 % / 91.2787 % ||T1||/||T2|| : 0.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.202353 | | 7 6 | 1 1 | 55 | | -0.202353 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.812462 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.275093 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.275093 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.263374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.058044 Printed all double excitations greater than 0.191392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2934 % / 0.8357 % ||T1||/||T2|| : 9.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.255392 | | 3 2 | 1 1 | 17 | | 0.255392 | | 6 7 | 1 1 | 70 | | 0.652168 | | 7 6 | 1 1 | 55 | | 0.652168 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.022952 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.022952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3540 % Double Excitation Contribution (+/-): 0.3197 % / 1.3262 % ||T1||/||T2|| : 7.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.207965 | | 3 2 | 1 1 | 17 | | 0.207965 | | 6 7 | 1 1 | 70 | | -0.667874 | | 7 6 | 1 1 | 55 | | 0.667874 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.055073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025659 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6728958570 18.3104276978 2 0.7472956711 20.3349496250 3 0.8327905048 22.6613823934 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.640116346367023 @@ 5 2 -198.565716532245887 @@ 5 3 -198.480221698523508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0127 % Double Excitation Contribution : 3.9873 % ||T1||/||T2|| : 4.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.395501 | | 3 7 | 1 1 | 129 | | 0.395501 | | 5 1 | 1 2 | 29 | | 0.768810 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.054125 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.070213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9666 % Double Excitation Contribution : 4.0334 % ||T1||/||T2|| : 4.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689109 | | 3 7 | 1 1 | 129 | | -0.689109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.054759 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.054759 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.041983 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.041983 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.059158 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4465 % Double Excitation Contribution : 4.5535 % ||T1||/||T2|| : 4.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.550111 | | 3 7 | 1 1 | 129 | | -0.550111 | | 5 1 | 1 2 | 29 | | 0.539207 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.058022 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.058022 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.046620 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.054495 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047781 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042678 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4879340836 13.2773618181 2 0.7100268416 19.3208131864 3 0.7332218109 19.9519804064 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.825078119750941 @@ 5 2 -198.602985361744743 @@ 5 3 -198.579790392496761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1391 % / 0.5130 % ||T1||/||T2|| : 12.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.914253 | | 5 1 | 2 2 | 30 | | 0.381999 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006405 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008689 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009117 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004726 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004464 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006465 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004115 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003944 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005044 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003892 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011072 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005573 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004748 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004748 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004063 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006578 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004755 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006941 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004017 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006941 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004017 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012959 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007917 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004291 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003716 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003716 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008794 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004860 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004762 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003494 | | 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003326 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006465 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012077 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008122 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004034 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007072 | | 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003326 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008479 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006903 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003409 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005674 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007447 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003249 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005003 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003435 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003976 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003575 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003409 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005674 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007447 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003249 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005003 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003435 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003976 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003575 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003673 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003619 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003748 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005231 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003270 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003673 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003619 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007727 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003995 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003878 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003310 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003995 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003878 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003310 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003267 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007234 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003337 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003502 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004070 | | 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003267 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003634 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.003293 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003443 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007574 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003289 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011507 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.004845 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003502 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004070 | | 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003267 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003634 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.003293 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007574 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003289 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011507 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.004845 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003443 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006843 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003781 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004460 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003411 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007730 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003535 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004636 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004348 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004535 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004961 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004924 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007220 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004068 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003588 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006843 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003781 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004460 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003411 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007730 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003535 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004636 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004348 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004535 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004961 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004924 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007220 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004068 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7775 % Double Excitation Contribution (+/-): 0.4184 % / 0.8041 % ||T1||/||T2|| : 8.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687592 | | 3 7 | 1 1 | 129 | | 0.687592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.027962 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027962 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.022292 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6344 % Double Excitation Contribution (+/-): 0.3682 % / 0.9974 % ||T1||/||T2|| : 8.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.696177 | | 3 7 | 1 1 | 129 | | 0.696177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.027761 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023372 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5239856526 14.2583749146 2 0.6433540932 17.5065554136 3 0.8259533048 22.4753327160 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.789026550711611 @@ 6 2 -198.669658110136652 @@ 6 3 -198.487058898570808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3904 % Double Excitation Contribution : 7.6096 % ||T1||/||T2|| : 3.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.903505 | | 5 2 | 2 1 | 32 | | 0.317770 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.164288 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.069880 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.094740 | | 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.061642 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.064713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7404 % Double Excitation Contribution : 4.2596 % ||T1||/||T2|| : 4.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.963442 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.058258 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.074958 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044732 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.053992 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7765 % Double Excitation Contribution : 4.2235 % ||T1||/||T2|| : 4.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.952829 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.055387 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.068685 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.052512 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.041120 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4850350580 13.1984753195 2 0.6291656609 17.1204685301 3 0.8202651176 22.3205492696 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.827977145317817 @@ 6 2 -198.683846542466483 @@ 6 3 -198.492747085735630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4225 % Double Excitation Contribution (+/-): 0.2146 % / 1.3630 % ||T1||/||T2|| : 7.8988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.925906 | | 5 2 | 2 1 | 32 | | 0.342947 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.061115 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.042308 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6379 % Double Excitation Contribution (+/-): 0.3948 % / 0.9672 % ||T1||/||T2|| : 8.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976358 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.028941 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.038105 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.032303 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5552 % Double Excitation Contribution (+/-): 0.3783 % / 1.0666 % ||T1||/||T2|| : 8.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.962239 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.027439 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.034477 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.031858 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.024704 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024040 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5239856526 14.2583749146 2 0.6433540932 17.5065554136 3 0.8259533048 22.4753327160 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.789026550711611 @@ 7 2 -198.669658110136623 @@ 7 3 -198.487058898570780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3904 % Double Excitation Contribution : 7.6096 % ||T1||/||T2|| : 3.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.903505 | | 5 3 | 2 1 | 40 | | 0.317770 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.164288 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.069880 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.094740 | | 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.061642 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.064713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7404 % Double Excitation Contribution : 4.2596 % ||T1||/||T2|| : 4.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.963442 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.058258 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.074958 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044732 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.053992 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7765 % Double Excitation Contribution : 4.2235 % ||T1||/||T2|| : 4.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.952829 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.055387 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.068685 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.041120 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.052512 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4850350580 13.1984753195 2 0.6291656609 17.1204685301 3 0.8202651176 22.3205492696 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.827977145317817 @@ 7 2 -198.683846542466455 @@ 7 3 -198.492747085735630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4225 % Double Excitation Contribution (+/-): 0.2146 % / 1.3630 % ||T1||/||T2|| : 7.8988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.925906 | | 5 3 | 2 1 | 40 | | 0.342947 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.061115 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.042308 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6379 % Double Excitation Contribution (+/-): 0.3948 % / 0.9672 % ||T1||/||T2|| : 8.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976358 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.028941 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.038105 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.032303 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5552 % Double Excitation Contribution (+/-): 0.3783 % / 1.0666 % ||T1||/||T2|| : 8.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.962239 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.027439 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.034477 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.031858 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.024704 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024040 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7472953617 20.3349412056 2 0.7491738512 20.3860575041 3 0.9135278703 24.8583578647 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.565716841650698 @@ 8 2 -198.563838352189151 @@ 8 3 -198.399484333073985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9665 % Double Excitation Contribution : 4.0335 % ||T1||/||T2|| : 4.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689110 | | 3 6 | 1 1 | 55 | | 0.689110 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.041983 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.041983 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.054759 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.054759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7995 % Double Excitation Contribution : 4.2005 % ||T1||/||T2|| : 4.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688358 | | 3 6 | 1 1 | 55 | | -0.688358 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.041914 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.041914 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.054971 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.054971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8817 % Double Excitation Contribution : 99.1183 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.047766 | | 3 6 | 1 1 | 55 | | -0.047766 | | 6 3 | 1 1 | 32 | | 0.044581 | | 7 2 | 1 1 | 17 | | -0.044581 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.633650 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.207424 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.208428 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.633650 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.208428 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.207424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.018780 Printed all double excitations greater than 0.199116 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7332219207 19.9519833966 2 0.7497782888 20.4025050885 3 0.9170510468 24.9542283750 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.579790282609082 @@ 8 2 -198.563233914564989 @@ 8 3 -198.395961156540693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6344 % Double Excitation Contribution (+/-): 0.3683 % / 0.9974 % ||T1||/||T2|| : 8.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696177 | | 3 6 | 1 1 | 55 | | 0.696177 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.027759 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6145 % Double Excitation Contribution (+/-): 0.3895 % / 0.9961 % ||T1||/||T2|| : 8.4364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698226 | | 3 6 | 1 1 | 55 | | -0.698226 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.027837 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2107 % Double Excitation Contribution (+/-): 0.2662 % / 96.5231 % ||T1||/||T2|| : 0.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.078548 | | 3 6 | 1 1 | 55 | | 0.078548 | | 6 3 | 1 1 | 32 | | 0.096181 | | 7 2 | 1 1 | 17 | | 0.096181 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.625812 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.203710 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.205027 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.625812 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.205027 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.203710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.035837 Printed all double excitations greater than 0.196763 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3130122033543898 Iter. 1: Coupled cluster CC3 energy : -199.3304806736974513 Iter. 2: Coupled cluster CC3 energy : -199.3297400779222812 Iter. 3: Coupled cluster CC3 energy : -199.3302414438382186 Iter. 4: Coupled cluster CC3 energy : -199.3302856406360775 Iter. 5: Coupled cluster CC3 energy : -199.3302709487669802 Iter. 6: Coupled cluster CC3 energy : -199.3302706322856466 Iter. 7: Coupled cluster CC3 energy : -199.3302714969402984 Iter. 8: Coupled cluster CC3 energy : -199.3302708197181232 Iter. 9: Coupled cluster CC3 energy : -199.3302709173325695 Iter. 10: Coupled cluster CC3 energy : -199.3302708836669694 Iter. 11: Coupled cluster CC3 energy : -199.3302708971226878 Iter. 12: Coupled cluster CC3 energy : -199.3302708977418263 CC3 energy converged to within 0.10D-07 is -199.330270897742 Final 2-norm of the CC vector function: 5.97005319D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3130122034 Total CC3 energy: -199.3302708977 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.885097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6366285300 17.3235435281 2 0.6563455837 17.8600718538 3 0.8844644475 24.0675018996 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.693642367771275 @@ 1 2 -198.673925313997785 @@ 1 3 -198.445806450291656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5324 % Double Excitation Contribution : 99.4676 % ||T1||/||T2|| : 0.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.047954 | | 7 7 | 1 1 | 128 | | -0.047954 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.552755 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.371806 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.552755 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.371806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.014594 Printed all double excitations greater than 0.199467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6020 % Double Excitation Contribution : 98.3980 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.097264 | | 5 5 | 2 1 | 86 | | 0.030955 | | 6 6 | 1 1 | 113 | | -0.047028 | | 7 7 | 1 1 | 128 | | -0.047028 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540095 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.363829 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540095 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.363829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.025314 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2878 % Double Excitation Contribution : 4.7122 % ||T1||/||T2|| : 4.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.662071 | | 7 7 | 1 1 | 128 | | 0.662071 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.051408 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.051408 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044612 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044612 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.057236 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.043769 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.057236 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.043769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043415 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636648 17.324074 2 0.656363 17.860550 3 0.884463 24.067467 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.445807718828718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5325 % Double Excitation Contribution : 99.4675 % ||T1||/||T2|| : 0.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.047959 | | 7 7 | 1 1 | 128 | | -0.047959 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.552754 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.371806 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.552754 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.371806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.014595 Printed all double excitations greater than 0.199467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6020 % Double Excitation Contribution : 98.3980 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.097264 | | 5 5 | 2 1 | 86 | | 0.030955 | | 6 6 | 1 1 | 113 | | -0.047028 | | 7 7 | 1 1 | 128 | | -0.047028 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540095 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.363829 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540095 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.363829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.025314 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2878 % Double Excitation Contribution : 4.7122 % ||T1||/||T2|| : 4.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.662071 | | 7 7 | 1 1 | 128 | | 0.662071 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.051408 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.051408 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044612 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044612 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.057236 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.043769 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.057236 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.043769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043415 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= 0.656363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643804 17.518809 2 0.662878 18.037821 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= 0.662878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643610 17.513511 2 0.662704 18.033095 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= 0.662704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643615 17.513643 2 0.662709 18.033219 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.667562274669962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5694 % Double Excitation Contribution : 99.4306 % ||T1||/||T2|| : 0.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.049749 | | 7 7 | 1 1 | 128 | | -0.049749 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.550585 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.372794 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.550585 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.372794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.015092 Printed all double excitations greater than 0.199430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6550 % Double Excitation Contribution : 98.3450 % ||T1||/||T2|| : 0.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.098122 | | 5 5 | 2 1 | 86 | | 0.031272 | | 6 6 | 1 1 | 113 | | -0.048592 | | 7 7 | 1 1 | 128 | | -0.048592 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.538234 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.364662 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.538234 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.364662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.025729 Printed all double excitations greater than 0.198338 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644181 17.529053 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644165 17.528629 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.686105616071615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5719 % Double Excitation Contribution : 99.4281 % ||T1||/||T2|| : 0.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.049865 | | 7 7 | 1 1 | 128 | | -0.049865 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.550420 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.372864 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.550420 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.372864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.015125 Printed all double excitations greater than 0.199427 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.911776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8324303811 22.6515829277 2 0.8663872425 23.5755961313 3 0.9100344637 24.7632974359 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.497840516659352 @@ 1 2 -198.463883655204341 @@ 1 3 -198.420236434046217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.5161 % / 0.7007 % ||T1||/||T2|| : 9.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.252913 | | 2 2 | 1 1 | 55 | | 0.303585 | | 3 3 | 1 1 | 70 | | 0.303585 | | 6 6 | 1 1 | 113 | | 0.593283 | | 7 7 | 1 1 | 128 | | 0.593283 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027012 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024466 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5421 % Double Excitation Contribution (+/-): 0.3785 % / 1.0793 % ||T1||/||T2|| : 8.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.255539 | | 3 3 | 1 1 | 70 | | 0.255539 | | 6 6 | 1 1 | 113 | | -0.650776 | | 7 7 | 1 1 | 128 | | 0.650776 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035107 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026808 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4953 % Double Excitation Contribution (+/-): 0.3893 % / 1.1154 % ||T1||/||T2|| : 8.0905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.935043 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025072 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025072 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029042 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025947 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025947 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.027933 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.028236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024534 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832425 22.651448 2 0.866382 23.575440 3 0.910031 24.763208 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.420239730288841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.5161 % / 0.7007 % ||T1||/||T2|| : 9.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.252907 | | 2 2 | 1 1 | 55 | | 0.303586 | | 3 3 | 1 1 | 70 | | 0.303586 | | 6 6 | 1 1 | 113 | | 0.593284 | | 7 7 | 1 1 | 128 | | 0.593284 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027012 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024466 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5421 % Double Excitation Contribution (+/-): 0.3785 % / 1.0793 % ||T1||/||T2|| : 8.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.255539 | | 3 3 | 1 1 | 70 | | 0.255539 | | 6 6 | 1 1 | 113 | | -0.650776 | | 7 7 | 1 1 | 128 | | 0.650776 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035107 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026808 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4953 % Double Excitation Contribution (+/-): 0.3893 % / 1.1154 % ||T1||/||T2|| : 8.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.935045 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025072 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025072 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029042 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025947 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025947 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.027933 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.028236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024534 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= 0.866382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832373 22.650018 2 0.866333 23.574115 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.463938073952278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7862 % Double Excitation Contribution (+/-): 0.5145 % / 0.6993 % ||T1||/||T2|| : 9.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.252895 | | 2 2 | 1 1 | 55 | | 0.303549 | | 3 3 | 1 1 | 70 | | 0.303549 | | 6 6 | 1 1 | 113 | | 0.593322 | | 7 7 | 1 1 | 128 | | 0.593322 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026943 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024437 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5466 % Double Excitation Contribution (+/-): 0.3774 % / 1.0761 % ||T1||/||T2|| : 8.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.255482 | | 3 3 | 1 1 | 70 | | 0.255482 | | 6 6 | 1 1 | 113 | | -0.650817 | | 7 7 | 1 1 | 128 | | 0.650817 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035008 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026766 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024112 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832334 22.648960 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.497936911777856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7890 % Double Excitation Contribution (+/-): 0.5129 % / 0.6981 % ||T1||/||T2|| : 9.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.252871 | | 2 2 | 1 1 | 55 | | 0.303530 | | 3 3 | 1 1 | 70 | | 0.303530 | | 6 6 | 1 1 | 113 | | 0.593349 | | 7 7 | 1 1 | 128 | | 0.593349 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026872 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024408 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.875894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077763890 8.3750215718 2 0.7297501951 19.8575129351 3 0.8713944893 23.7118502460 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.022494508744785 @@ 2 2 -198.600520702682019 @@ 2 3 -198.458876408469905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1123 % Double Excitation Contribution : 4.8877 % ||T1||/||T2|| : 4.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.916970 | | 5 6 | 2 1 | 82 | | 0.322178 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112934 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072744 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048123 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7328 % Double Excitation Contribution : 6.2672 % ||T1||/||T2|| : 3.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.309484 | | 5 6 | 2 1 | 82 | | 0.901332 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.056714 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.070237 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073780 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071337 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.050508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193631 Printed all double excitations greater than 0.050069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3602 % Double Excitation Contribution : 9.6398 % ||T1||/||T2|| : 3.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.935533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.062234 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.178302 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.111206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062096 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.871394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307781 8.375141 2 0.729749 19.857485 3 0.871394 23.711850 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.458876403871187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1124 % Double Excitation Contribution : 4.8876 % ||T1||/||T2|| : 4.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.916973 | | 5 6 | 2 1 | 82 | | 0.322169 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112933 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072743 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048124 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7352 % Double Excitation Contribution : 6.2648 % ||T1||/||T2|| : 3.8681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.309471 | | 5 6 | 2 1 | 82 | | 0.901350 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.056693 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.070216 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073768 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071330 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.050493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193634 Printed all double excitations greater than 0.050059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3642 % Double Excitation Contribution : 9.6358 % ||T1||/||T2|| : 3.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.935554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.062213 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.178264 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.111189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190120 Printed all double excitations greater than 0.062083 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307960 8.380014 2 0.729687 19.855798 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.600583723501273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1400 % Double Excitation Contribution : 4.8600 % ||T1||/||T2|| : 4.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.917210 | | 5 6 | 2 1 | 82 | | 0.321928 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112452 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072509 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.047947 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8180 % Double Excitation Contribution : 6.1820 % ||T1||/||T2|| : 3.8956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.309061 | | 5 6 | 2 1 | 82 | | 0.901966 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.055851 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.069336 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073408 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071101 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.049935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049727 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308457 8.393534 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308456 8.393523 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.021814599434890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.917805 | | 5 6 | 2 1 | 82 | | 0.321334 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.111204 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071892 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.047478 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.855354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525865422 6.8732294454 2 0.7139141622 19.4265925608 3 0.8515540736 23.1719650716 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.077684355565310 @@ 2 2 -198.616356735531269 @@ 2 3 -198.478716824167549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6479 % Double Excitation Contribution (+/-): 0.2548 % / 1.0973 % ||T1||/||T2|| : 8.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.924042 | | 5 6 | 2 1 | 82 | | 0.353091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045789 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033412 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.5462 % / 1.4760 % ||T1||/||T2|| : 6.9608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.219502 | | 5 6 | 1 1 | 81 | | -0.337012 | | 5 6 | 2 1 | 82 | | 0.895073 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.029195 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040927 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6234 % Double Excitation Contribution (+/-): 0.9494 % / 2.4271 % ||T1||/||T2|| : 5.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.939251 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060754 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039818 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.091965 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.057546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036751 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.851554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252586 6.873211 2 0.713898 19.426158 3 0.851531 23.171343 Converged root to diff. 0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.478739699530308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6479 % Double Excitation Contribution (+/-): 0.2548 % / 1.0973 % ||T1||/||T2|| : 8.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.924046 | | 5 6 | 2 1 | 82 | | 0.353081 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045789 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033413 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.5462 % / 1.4760 % ||T1||/||T2|| : 6.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.219463 | | 5 6 | 1 1 | 81 | | -0.336995 | | 5 6 | 2 1 | 82 | | 0.895088 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.029195 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040928 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6235 % Double Excitation Contribution (+/-): 0.9494 % / 2.4271 % ||T1||/||T2|| : 5.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.939260 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060754 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039817 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.091964 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.057545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036750 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= 0.713898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252747 6.877601 2 0.713832 19.424344 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.616439371548296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6555 % Double Excitation Contribution (+/-): 0.2536 % / 1.0908 % ||T1||/||T2|| : 8.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.924188 | | 5 6 | 2 1 | 82 | | 0.352821 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045594 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033313 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0052 % Double Excitation Contribution (+/-): 0.5384 % / 1.4564 % ||T1||/||T2|| : 7.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.219306 | | 5 6 | 1 1 | 81 | | -0.336531 | | 5 6 | 2 1 | 82 | | 0.895466 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.028773 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040679 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028248 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253250 6.891289 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253250 6.891290 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.077020641245042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6775 % Double Excitation Contribution (+/-): 0.2505 % / 1.0720 % ||T1||/||T2|| : 8.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.924588 | | 5 6 | 2 1 | 82 | | 0.352097 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.044981 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033008 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023000 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.875894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077763890 8.3750215718 2 0.7297501951 19.8575129351 3 0.8713944893 23.7118502460 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.022494508744785 @@ 3 2 -198.600520702682019 @@ 3 3 -198.458876408469905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1123 % Double Excitation Contribution : 4.8877 % ||T1||/||T2|| : 4.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.916970 | | 5 7 | 2 1 | 90 | | 0.322178 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112934 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072744 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048123 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7328 % Double Excitation Contribution : 6.2672 % ||T1||/||T2|| : 3.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.309484 | | 5 7 | 2 1 | 90 | | 0.901332 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.056714 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.070237 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073780 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071337 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.050508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193631 Printed all double excitations greater than 0.050069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3602 % Double Excitation Contribution : 9.6398 % ||T1||/||T2|| : 3.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.935533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.062234 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.178302 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.111206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062096 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.871394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307781 8.375141 2 0.729749 19.857485 3 0.871394 23.711850 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.458876403871159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1124 % Double Excitation Contribution : 4.8876 % ||T1||/||T2|| : 4.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.916973 | | 5 7 | 2 1 | 90 | | 0.322169 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112933 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072743 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048124 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7352 % Double Excitation Contribution : 6.2648 % ||T1||/||T2|| : 3.8681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.309471 | | 5 7 | 2 1 | 90 | | 0.901350 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.056693 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.070216 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073768 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071330 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.050493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193634 Printed all double excitations greater than 0.050059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3642 % Double Excitation Contribution : 9.6358 % ||T1||/||T2|| : 3.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.935554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.062213 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.178264 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.111189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190120 Printed all double excitations greater than 0.062083 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307960 8.380014 2 0.729687 19.855798 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.600583723501273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1400 % Double Excitation Contribution : 4.8600 % ||T1||/||T2|| : 4.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.917210 | | 5 7 | 2 1 | 90 | | 0.321928 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112452 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072509 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.047947 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8180 % Double Excitation Contribution : 6.1820 % ||T1||/||T2|| : 3.8956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.309061 | | 5 7 | 2 1 | 90 | | 0.901966 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.055851 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.069336 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073408 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071101 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.049935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049727 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308457 8.393534 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308456 8.393523 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.021814599434862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.917805 | | 5 7 | 2 1 | 90 | | 0.321334 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.111204 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071892 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.047478 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.855354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525865422 6.8732294454 2 0.7139141622 19.4265925608 3 0.8515540736 23.1719650716 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.077684355565310 @@ 3 2 -198.616356735531269 @@ 3 3 -198.478716824167549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6479 % Double Excitation Contribution (+/-): 0.2548 % / 1.0973 % ||T1||/||T2|| : 8.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.924042 | | 5 7 | 2 1 | 90 | | 0.353091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045789 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033412 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.5462 % / 1.4760 % ||T1||/||T2|| : 6.9608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.219502 | | 5 7 | 1 1 | 89 | | -0.337012 | | 5 7 | 2 1 | 90 | | 0.895073 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.029195 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040927 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6234 % Double Excitation Contribution (+/-): 0.9494 % / 2.4271 % ||T1||/||T2|| : 5.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.939251 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039818 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060754 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.091965 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.057546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036751 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.851554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252586 6.873211 2 0.713898 19.426158 3 0.851531 23.171343 Converged root to diff. 0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.478739699530308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6479 % Double Excitation Contribution (+/-): 0.2548 % / 1.0973 % ||T1||/||T2|| : 8.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.924046 | | 5 7 | 2 1 | 90 | | 0.353081 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045789 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033413 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.5462 % / 1.4760 % ||T1||/||T2|| : 6.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.219463 | | 5 7 | 1 1 | 89 | | -0.336995 | | 5 7 | 2 1 | 90 | | 0.895088 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.029195 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040928 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6235 % Double Excitation Contribution (+/-): 0.9494 % / 2.4271 % ||T1||/||T2|| : 5.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.939260 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039817 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060754 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.091964 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.057545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036750 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= 0.713898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252747 6.877601 2 0.713832 19.424344 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.616439371548296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6555 % Double Excitation Contribution (+/-): 0.2536 % / 1.0908 % ||T1||/||T2|| : 8.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.924188 | | 5 7 | 2 1 | 90 | | 0.352821 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045594 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033313 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0052 % Double Excitation Contribution (+/-): 0.5384 % / 1.4564 % ||T1||/||T2|| : 7.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.219306 | | 5 7 | 1 1 | 89 | | -0.336531 | | 5 7 | 2 1 | 90 | | 0.895466 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.028773 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040679 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028248 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253250 6.891289 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253250 6.891290 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.077020641245014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6775 % Double Excitation Contribution (+/-): 0.2505 % / 1.0720 % ||T1||/||T2|| : 8.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.924588 | | 5 7 | 2 1 | 90 | | 0.352097 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.044981 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033008 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.885097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6366289084 17.3235538247 2 0.8844643903 24.0675003450 3 0.8846667104 24.0730057555 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.693641989378079 @@ 4 2 -198.445806507421167 @@ 4 3 -198.445604187304809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3189 % Double Excitation Contribution : 99.6811 % ||T1||/||T2|| : 0.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.037111 | | 7 6 | 1 1 | 55 | | -0.037111 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855531 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287733 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287733 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.011294 Printed all double excitations greater than 0.199681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6112 % Double Excitation Contribution : 5.3888 % ||T1||/||T2|| : 4.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.659715 | | 7 6 | 1 1 | 55 | | 0.659715 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053891 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3119 % Double Excitation Contribution : 4.6881 % ||T1||/||T2|| : 4.5090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.661148 | | 7 6 | 1 1 | 55 | | 0.661148 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.056966 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.043397 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.056966 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.043397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043304 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636643 17.323942 2 0.884464 24.067481 3 0.884666 24.072983 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.445605006550068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3189 % Double Excitation Contribution : 99.6811 % ||T1||/||T2|| : 0.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.037113 | | 7 6 | 1 1 | 55 | | -0.037113 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855530 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287734 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287734 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.011294 Printed all double excitations greater than 0.199681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6112 % Double Excitation Contribution : 5.3888 % ||T1||/||T2|| : 4.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.659715 | | 7 6 | 1 1 | 55 | | 0.659715 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053894 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3119 % Double Excitation Contribution : 4.6881 % ||T1||/||T2|| : 4.5090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.661148 | | 7 6 | 1 1 | 55 | | 0.661148 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.056966 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.043397 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.056966 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.043397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043304 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= 0.884464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636650 17.324126 2 0.884463 24.067473 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.445807527111441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3189 % Double Excitation Contribution : 99.6811 % ||T1||/||T2|| : 0.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.037115 | | 7 6 | 1 1 | 55 | | -0.037115 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855530 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287734 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287734 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.011295 Printed all double excitations greater than 0.199681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6112 % Double Excitation Contribution : 5.3888 % ||T1||/||T2|| : 4.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.659715 | | 7 6 | 1 1 | 55 | | 0.659715 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053895 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046428 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644387 17.534650 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644159 17.528446 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644165 17.528629 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.686105603013829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3434 % Double Excitation Contribution : 99.6566 % ||T1||/||T2|| : 0.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.038640 | | 7 6 | 1 1 | 55 | | -0.038640 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.852677 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.288809 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.288809 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.261593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.011720 Printed all double excitations greater than 0.199656 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.885086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6062228083 16.4961617526 2 0.8663553362 23.5747279148 3 0.8850287717 24.0828579439 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.724048089473570 @@ 4 2 -198.463915561576158 @@ 4 3 -198.445242126031047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0205 % Double Excitation Contribution (+/-): 0.2591 % / 98.7204 % ||T1||/||T2|| : 0.1015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.066125 | | 7 6 | 1 1 | 55 | | -0.066125 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869314 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288504 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.020204 Printed all double excitations greater than 0.198977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5448 % Double Excitation Contribution (+/-): 0.3779 % / 1.0773 % ||T1||/||T2|| : 8.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.255512 | | 3 2 | 1 1 | 17 | | 0.255512 | | 6 7 | 1 1 | 70 | | 0.650798 | | 7 6 | 1 1 | 55 | | 0.650798 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026783 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2224 % Double Excitation Contribution (+/-): 0.4350 % / 1.3426 % ||T1||/||T2|| : 7.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.200806 | | 3 2 | 1 1 | 17 | | 0.200806 | | 6 7 | 1 1 | 70 | | -0.669465 | | 7 6 | 1 1 | 55 | | 0.669465 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.027147 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.028709 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026665 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= 0.885029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606225 16.496219 2 0.866355 23.574723 3 0.885029 24.082853 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.445242321888372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0206 % Double Excitation Contribution (+/-): 0.2591 % / 98.7204 % ||T1||/||T2|| : 0.1015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.066126 | | 7 6 | 1 1 | 55 | | -0.066126 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869314 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288504 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.020205 Printed all double excitations greater than 0.198977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5448 % Double Excitation Contribution (+/-): 0.3779 % / 1.0773 % ||T1||/||T2|| : 8.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.255512 | | 3 2 | 1 1 | 17 | | 0.255512 | | 6 7 | 1 1 | 70 | | 0.650798 | | 7 6 | 1 1 | 55 | | 0.650798 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026783 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2224 % Double Excitation Contribution (+/-): 0.4350 % / 1.3426 % ||T1||/||T2|| : 7.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.200806 | | 3 2 | 1 1 | 17 | | 0.200806 | | 6 7 | 1 1 | 70 | | -0.669465 | | 7 6 | 1 1 | 55 | | 0.669465 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.027147 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.028709 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026665 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= 0.866355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606909 16.514832 2 0.866335 23.574178 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.463935777339742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0265 % Double Excitation Contribution (+/-): 0.2590 % / 98.7145 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.066343 | | 7 6 | 1 1 | 55 | | -0.066343 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869042 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288624 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.020264 Printed all double excitations greater than 0.198971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5465 % Double Excitation Contribution (+/-): 0.3774 % / 1.0761 % ||T1||/||T2|| : 8.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.255483 | | 3 2 | 1 1 | 17 | | 0.255483 | | 6 7 | 1 1 | 70 | | 0.650816 | | 7 6 | 1 1 | 55 | | 0.650816 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026767 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024112 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615760 16.755673 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615477 16.747976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615486 16.748219 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.714785138836788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1122 % Double Excitation Contribution (+/-): 0.2567 % / 98.6311 % ||T1||/||T2|| : 0.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.069351 | | 7 6 | 1 1 | 55 | | -0.069351 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.865698 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.290006 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.290006 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.202163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.021092 Printed all double excitations greater than 0.198885 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.832791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6706778209 18.2500718652 2 0.7482456017 20.3607985521 3 0.8288080381 22.5530139606 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.659593076858329 @@ 5 2 -198.582025296012119 @@ 5 3 -198.501462859658147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0939 % Double Excitation Contribution : 4.9061 % ||T1||/||T2|| : 4.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.364474 | | 3 7 | 1 1 | 129 | | 0.364474 | | 5 1 | 1 2 | 29 | | 0.793061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062302 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.081079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6792 % Double Excitation Contribution : 5.3208 % ||T1||/||T2|| : 4.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684381 | | 3 7 | 1 1 | 129 | | -0.684381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064763 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064763 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047716 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047716 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070645 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194606 Printed all double excitations greater than 0.046134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6820 % Double Excitation Contribution : 6.3180 % ||T1||/||T2|| : 3.8507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.551004 | | 3 7 | 1 1 | 129 | | -0.551004 | | 5 1 | 1 2 | 29 | | 0.525429 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.068726 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.068726 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.052029 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062735 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.059268 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.193579 Printed all double excitations greater than 0.050271 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.828808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670683 18.250212 2 0.748243 20.360723 3 0.828807 22.552996 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.501463519094216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0940 % Double Excitation Contribution : 4.9060 % ||T1||/||T2|| : 4.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.364520 | | 3 7 | 1 1 | 129 | | 0.364520 | | 5 1 | 1 2 | 29 | | 0.793019 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062299 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.081076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6807 % Double Excitation Contribution : 5.3193 % ||T1||/||T2|| : 4.2189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684388 | | 3 7 | 1 1 | 129 | | -0.684388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064753 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064753 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047710 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047710 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070628 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6839 % Double Excitation Contribution : 6.3161 % ||T1||/||T2|| : 3.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.551005 | | 3 7 | 1 1 | 129 | | -0.551005 | | 5 1 | 1 2 | 29 | | 0.525444 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.068714 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.068714 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.052026 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062732 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.059251 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.193581 Printed all double excitations greater than 0.050264 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= 0.748243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670812 18.253726 2 0.748158 20.358414 Converged root to diff. 0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.582112937023936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1136 % Double Excitation Contribution : 4.8864 % ||T1||/||T2|| : 4.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.365578 | | 3 7 | 1 1 | 129 | | 0.365578 | | 5 1 | 1 2 | 29 | | 0.792216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062144 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7156 % Double Excitation Contribution : 5.2844 % ||T1||/||T2|| : 4.2336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684519 | | 3 7 | 1 1 | 129 | | -0.684519 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064532 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064532 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047603 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047603 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070298 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045976 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670932 18.256987 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670932 18.256983 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.659339088619561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1307 % Double Excitation Contribution : 4.8693 % ||T1||/||T2|| : 4.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.366551 | | 3 7 | 1 1 | 129 | | 0.366551 | | 5 1 | 1 2 | 29 | | 0.791465 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062002 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.733222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4888243974 13.3015884896 2 0.7109295234 19.3453764076 3 0.7321226680 19.9220712073 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.841446500315357 @@ 5 2 -198.619341374337864 @@ 5 3 -198.598148229760199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2514 % Double Excitation Contribution (+/-): 0.1552 % / 0.5934 % ||T1||/||T2|| : 11.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.914354 | | 5 1 | 2 2 | 30 | | 0.381194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009076 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003838 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003838 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005473 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007207 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005473 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007207 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7768 % Double Excitation Contribution (+/-): 0.5567 % / 1.6665 % ||T1||/||T2|| : 6.6317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684417 | | 3 7 | 1 1 | 129 | | 0.684417 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032660 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032660 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051690 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2422 % Double Excitation Contribution (+/-): 0.4903 % / 3.2676 % ||T1||/||T2|| : 5.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.688052 | | 3 7 | 1 1 | 129 | | 0.688052 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.089536 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038770 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488825 13.301615 2 0.710926 19.345274 3 0.732119 19.921971 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.598151901382664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2514 % Double Excitation Contribution (+/-): 0.1552 % / 0.5934 % ||T1||/||T2|| : 11.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.914354 | | 5 1 | 2 2 | 30 | | 0.381194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009076 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003838 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003838 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005473 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007207 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005473 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007207 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7768 % Double Excitation Contribution (+/-): 0.5567 % / 1.6665 % ||T1||/||T2|| : 6.6317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684417 | | 3 7 | 1 1 | 129 | | 0.684417 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032660 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032660 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051690 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2422 % Double Excitation Contribution (+/-): 0.4903 % / 3.2676 % ||T1||/||T2|| : 5.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.688052 | | 3 7 | 1 1 | 129 | | 0.688052 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.089536 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038770 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= 0.710926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488844 13.302120 2 0.710907 19.344774 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.619363530488187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2514 % Double Excitation Contribution (+/-): 0.1552 % / 0.5934 % ||T1||/||T2|| : 11.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.914352 | | 5 1 | 2 2 | 30 | | 0.381196 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009075 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003839 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003839 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005472 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007209 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005472 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007209 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7796 % Double Excitation Contribution (+/-): 0.5558 % / 1.6646 % ||T1||/||T2|| : 6.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684432 | | 3 7 | 1 1 | 129 | | 0.684432 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032637 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032637 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051665 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029802 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489156 13.310600 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489155 13.310594 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.841115562307266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2558 % Double Excitation Contribution (+/-): 0.1545 % / 0.5897 % ||T1||/||T2|| : 11.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.914418 | | 5 1 | 2 2 | 30 | | 0.381061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006974 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009495 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009582 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004998 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004611 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006935 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004454 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004216 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005268 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004067 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011705 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005892 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004885 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004885 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004228 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006858 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004924 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007939 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004177 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007939 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004177 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014171 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008453 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004510 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003915 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003915 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009130 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005027 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004821 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003589 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006935 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013852 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008859 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004168 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007759 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009052 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007332 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003530 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006559 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008547 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005263 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003664 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004215 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003705 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003530 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006559 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008547 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005263 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003664 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004215 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003705 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003886 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003750 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003512 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003886 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008402 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004186 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003917 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004186 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003917 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007522 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003817 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004096 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003771 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003510 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008322 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003544 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012432 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005204 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003817 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004096 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003771 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008322 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003544 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012432 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005204 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003510 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008004 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003934 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005109 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003741 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008950 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003771 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005425 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004930 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007109 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006491 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005441 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007791 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004333 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004374 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003718 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003718 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008004 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003934 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005109 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003741 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008950 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003771 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005425 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004930 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007109 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006491 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005441 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007791 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004333 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003718 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004374 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.003451 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.825953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5160323066 14.0419533594 2 0.6435591633 17.5121356549 3 0.8261048357 22.4794560814 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.814238591150598 @@ 6 2 -198.686711734422857 @@ 6 3 -198.504166062062666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5454 % Double Excitation Contribution : 11.4546 % ||T1||/||T2|| : 2.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.883213 | | 5 2 | 2 1 | 32 | | 0.314657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.220473 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092938 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.118114 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.079560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188197 Printed all double excitations greater than 0.067689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3721 % Double Excitation Contribution : 5.6279 % ||T1||/||T2|| : 4.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957285 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066517 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.089385 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053793 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065546 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050597 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.056593 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1298 % Double Excitation Contribution : 5.8702 % ||T1||/||T2|| : 4.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.946140 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054779 | | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062728 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.080985 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050491 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.062965 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.051254 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.055390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048457 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516032 14.041945 2 0.643560 17.512145 3 0.826105 22.479464 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.504165766282966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5454 % Double Excitation Contribution : 11.4546 % ||T1||/||T2|| : 2.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.883213 | | 5 2 | 2 1 | 32 | | 0.314657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.220473 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092938 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.118114 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.079560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188197 Printed all double excitations greater than 0.067689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3721 % Double Excitation Contribution : 5.6279 % ||T1||/||T2|| : 4.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957285 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066517 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.089385 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053793 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065546 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050597 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.056593 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1298 % Double Excitation Contribution : 5.8702 % ||T1||/||T2|| : 4.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.946140 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054779 | | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062728 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.080985 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050491 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.062965 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.051254 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.055390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048457 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= 0.643560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516437 14.052968 2 0.643352 17.506493 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= 0.643352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516437 14.052978 2 0.643351 17.506481 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.686919532458887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7057 % Double Excitation Contribution : 11.2943 % ||T1||/||T2|| : 2.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.884142 | | 5 2 | 2 1 | 32 | | 0.314591 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.218313 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092194 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.117372 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188367 Printed all double excitations greater than 0.067214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4505 % Double Excitation Contribution : 5.5495 % ||T1||/||T2|| : 4.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957663 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066163 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.088663 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053207 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064831 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049920 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.055921 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.048478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194371 Printed all double excitations greater than 0.047115 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516707 14.060317 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516707 14.060304 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 -198.813564208653872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8082 % Double Excitation Contribution : 11.1918 % ||T1||/||T2|| : 2.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.884733 | | 5 2 | 2 1 | 32 | | 0.314556 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.216927 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.091714 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116882 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188476 Printed all double excitations greater than 0.066908 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.820265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4806277951 13.0785475942 2 0.6302037527 17.1487164446 3 0.8208731949 22.3370958933 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.849643102649765 @@ 6 2 -198.700067145066100 @@ 6 3 -198.509397702871667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7123 % Double Excitation Contribution (+/-): 0.2516 % / 2.0360 % ||T1||/||T2|| : 6.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.921165 | | 5 2 | 2 1 | 32 | | 0.346012 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.084479 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053187 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.5348 % / 1.2905 % ||T1||/||T2|| : 7.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974555 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.033101 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045232 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038558 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028739 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9069 % Double Excitation Contribution (+/-): 0.5206 % / 1.5725 % ||T1||/||T2|| : 6.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.960917 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.032008 | | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031160 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.040426 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037466 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030116 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.820873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480628 13.078559 2 0.630207 17.148792 3 0.820876 22.337165 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.509395174833315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7123 % Double Excitation Contribution (+/-): 0.2516 % / 2.0360 % ||T1||/||T2|| : 6.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.921165 | | 5 2 | 2 1 | 32 | | 0.346012 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.084479 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053187 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.5348 % / 1.2905 % ||T1||/||T2|| : 7.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974555 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.033101 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045232 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038558 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028739 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9069 % Double Excitation Contribution (+/-): 0.5206 % / 1.5725 % ||T1||/||T2|| : 6.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.960917 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.032008 | | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031160 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.040426 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037466 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030116 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 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= 0.630207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480941 13.087057 2 0.629952 17.141862 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= 0.629952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480940 13.087053 2 0.629951 17.141835 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.700320046904494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7462 % Double Excitation Contribution (+/-): 0.2497 % / 2.0041 % ||T1||/||T2|| : 6.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.921478 | | 5 2 | 2 1 | 32 | | 0.345636 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.083472 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.052805 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.5265 % / 1.2711 % ||T1||/||T2|| : 7.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974678 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.032915 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.044866 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038214 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028381 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481175 13.093434 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481175 13.093438 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.849095907827603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7707 % Double Excitation Contribution (+/-): 0.2484 % / 1.9809 % ||T1||/||T2|| : 6.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.921704 | | 5 2 | 2 1 | 32 | | 0.345368 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.082723 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.052518 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029862 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.825953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5160323066 14.0419533594 2 0.6435591633 17.5121356549 3 0.8261048357 22.4794560814 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.814238591150598 @@ 7 2 -198.686711734422829 @@ 7 3 -198.504166062062637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5454 % Double Excitation Contribution : 11.4546 % ||T1||/||T2|| : 2.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.883213 | | 5 3 | 2 1 | 40 | | 0.314657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.220473 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092938 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.118114 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.079560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188197 Printed all double excitations greater than 0.067689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3721 % Double Excitation Contribution : 5.6279 % ||T1||/||T2|| : 4.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957285 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066517 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.089385 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053793 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065546 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049140 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.056593 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1298 % Double Excitation Contribution : 5.8702 % ||T1||/||T2|| : 4.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.946140 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054779 | | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062728 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.080985 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050491 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.051254 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.062965 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.055390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048457 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516032 14.041945 2 0.643560 17.512145 3 0.826105 22.479464 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.504165766282938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5454 % Double Excitation Contribution : 11.4546 % ||T1||/||T2|| : 2.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.883213 | | 5 3 | 2 1 | 40 | | 0.314657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.220473 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092938 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.118114 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.079560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188197 Printed all double excitations greater than 0.067689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3721 % Double Excitation Contribution : 5.6279 % ||T1||/||T2|| : 4.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957285 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066517 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.089385 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053793 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065546 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049140 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.056593 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1298 % Double Excitation Contribution : 5.8702 % ||T1||/||T2|| : 4.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.946140 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054779 | | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062728 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.080985 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050491 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.051254 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.062965 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.055390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048457 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= 0.643560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516437 14.052968 2 0.643352 17.506493 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= 0.643352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516437 14.052978 2 0.643351 17.506481 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.686919532458859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7057 % Double Excitation Contribution : 11.2943 % ||T1||/||T2|| : 2.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.884142 | | 5 3 | 2 1 | 40 | | 0.314591 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.218313 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092194 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.117372 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188367 Printed all double excitations greater than 0.067214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4505 % Double Excitation Contribution : 5.5495 % ||T1||/||T2|| : 4.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957663 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066163 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.088663 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053207 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064831 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.048478 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.055921 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194371 Printed all double excitations greater than 0.047115 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516707 14.060317 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516707 14.060304 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 -198.813564208653872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8082 % Double Excitation Contribution : 11.1918 % ||T1||/||T2|| : 2.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.884733 | | 5 3 | 2 1 | 40 | | 0.314556 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.216927 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.091714 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116882 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188476 Printed all double excitations greater than 0.066908 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.820265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4806277951 13.0785475942 2 0.6302037527 17.1487164446 3 0.8208731949 22.3370958933 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.849643102649765 @@ 7 2 -198.700067145066100 @@ 7 3 -198.509397702871667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7123 % Double Excitation Contribution (+/-): 0.2516 % / 2.0360 % ||T1||/||T2|| : 6.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.921165 | | 5 3 | 2 1 | 40 | | 0.346012 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.084479 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053187 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.5348 % / 1.2905 % ||T1||/||T2|| : 7.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974555 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.033101 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045232 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038558 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028739 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9069 % Double Excitation Contribution (+/-): 0.5206 % / 1.5725 % ||T1||/||T2|| : 6.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.960917 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.032008 | | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031160 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.040426 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037466 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030116 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.820873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480628 13.078559 2 0.630207 17.148792 3 0.820876 22.337165 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.509395174833315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7123 % Double Excitation Contribution (+/-): 0.2516 % / 2.0360 % ||T1||/||T2|| : 6.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.921165 | | 5 3 | 2 1 | 40 | | 0.346012 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.084479 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053187 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.5348 % / 1.2905 % ||T1||/||T2|| : 7.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974555 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.033101 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045232 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038558 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028739 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9069 % Double Excitation Contribution (+/-): 0.5206 % / 1.5725 % ||T1||/||T2|| : 6.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.960917 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.032008 | | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031160 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.040426 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037466 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030116 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 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= 0.630207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480941 13.087057 2 0.629952 17.141862 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= 0.629952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480940 13.087053 2 0.629951 17.141835 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.700320046904466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7462 % Double Excitation Contribution (+/-): 0.2497 % / 2.0041 % ||T1||/||T2|| : 6.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.921478 | | 5 3 | 2 1 | 40 | | 0.345636 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.083472 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.052805 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.5265 % / 1.2711 % ||T1||/||T2|| : 7.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974678 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.032915 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.044866 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038214 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028381 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481175 13.093434 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481175 13.093438 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.849095907827603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7707 % Double Excitation Contribution (+/-): 0.2484 % / 1.9809 % ||T1||/||T2|| : 6.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.921704 | | 5 3 | 2 1 | 40 | | 0.345368 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.082723 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.052518 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029862 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.913528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7437388813 20.2381644514 2 0.7483396760 20.3633584439 3 0.7665085445 20.8577585035 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.586532016424229 @@ 8 2 -198.581931221716530 @@ 8 3 -198.563762353281021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9262 % Double Excitation Contribution : 34.0738 % ||T1||/||T2|| : 1.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.571552 | | 3 6 | 1 1 | 55 | | -0.571552 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.346362 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.120954 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.122843 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.346362 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.122843 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.120954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.162390 Printed all double excitations greater than 0.116746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6420 % Double Excitation Contribution : 5.3580 % ||T1||/||T2|| : 4.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.684242 | | 3 6 | 1 1 | 55 | | 0.684242 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047826 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047826 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064992 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9647 % Double Excitation Contribution : 67.0353 % ||T1||/||T2|| : 0.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.401921 | | 3 6 | 1 1 | 55 | | -0.401921 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.513634 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.169592 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.170810 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.513634 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.170810 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.169592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.114830 Printed all double excitations greater than 0.163750 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744595 20.261468 2 0.748177 20.358926 3 0.768913 20.923191 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744585 20.261196 2 0.748178 20.358960 3 0.768874 20.922116 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.561397258263497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7562 % Double Excitation Contribution : 28.2438 % ||T1||/||T2|| : 1.5939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.596218 | | 3 6 | 1 1 | 55 | | -0.596218 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.309333 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.108860 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.110613 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.309333 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.110613 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.108860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.169418 Printed all double excitations greater than 0.106290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7068 % Double Excitation Contribution : 5.2932 % ||T1||/||T2|| : 4.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.684486 | | 3 6 | 1 1 | 55 | | 0.684486 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047630 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047630 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064586 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194635 Printed all double excitations greater than 0.046014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9880 % Double Excitation Contribution : 73.0120 % ||T1||/||T2|| : 0.6080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.363307 | | 3 6 | 1 1 | 55 | | -0.363307 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.537308 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.178285 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.179566 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.537308 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.179566 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.178285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.103900 Printed all double excitations greater than 0.170894 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= 0.748178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744685 20.263901 2 0.748157 20.358379 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.582114209719663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4754 % Double Excitation Contribution : 27.5246 % ||T1||/||T2|| : 1.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.599190 | | 3 6 | 1 1 | 55 | | -0.599190 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.304473 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.107258 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.108986 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.304473 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.108986 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.107258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.170265 Printed all double excitations greater than 0.104928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7149 % Double Excitation Contribution : 5.2851 % ||T1||/||T2|| : 4.2333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.684518 | | 3 6 | 1 1 | 55 | | 0.684518 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047605 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047605 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064535 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194643 Printed all double excitations greater than 0.045979 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744697 20.264234 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.585573960669336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4754 % Double Excitation Contribution : 27.5246 % ||T1||/||T2|| : 1.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.599190 | | 3 6 | 1 1 | 55 | | -0.599190 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.304473 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.107258 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.108986 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.304473 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.108986 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.107258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.170265 Printed all double excitations greater than 0.104928 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.917051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7319731534 19.9180027081 2 0.7508266089 20.4310313290 3 0.7667661177 20.8647674278 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.598297744359996 @@ 8 2 -198.579444288871343 @@ 8 3 -198.563504780046884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6561 % Double Excitation Contribution (+/-): 0.4973 % / 3.8466 % ||T1||/||T2|| : 4.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.686009 | | 3 6 | 1 1 | 55 | | 0.686009 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.101250 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.101250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0926 % Double Excitation Contribution (+/-): 0.5463 % / 1.3612 % ||T1||/||T2|| : 7.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696269 | | 3 6 | 1 1 | 55 | | -0.696269 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.033174 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.033174 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027762 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8938 % Double Excitation Contribution (+/-): 0.2785 % / 67.8278 % ||T1||/||T2|| : 0.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.389668 | | 3 6 | 1 1 | 55 | | 0.389668 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.521018 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.173245 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.174726 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.521018 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.174726 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.173245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.112949 Printed all double excitations greater than 0.165053 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732103 19.921523 2 0.750667 20.426687 3 0.769928 20.950815 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732108 19.921676 2 0.750680 20.427031 3 0.769864 20.949062 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.560407001880947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1424 % Double Excitation Contribution (+/-): 0.4914 % / 3.3662 % ||T1||/||T2|| : 4.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687704 | | 3 6 | 1 1 | 55 | | 0.687704 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.091628 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.091628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1208 % Double Excitation Contribution (+/-): 0.5377 % / 1.3415 % ||T1||/||T2|| : 7.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696378 | | 3 6 | 1 1 | 55 | | -0.696378 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.032949 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.032949 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027565 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0373 % Double Excitation Contribution (+/-): 0.2678 % / 71.6949 % ||T1||/||T2|| : 0.6242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.364456 | | 3 6 | 1 1 | 55 | | 0.364456 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.535613 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.178633 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.180129 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.535613 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.180129 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.178633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.105900 Printed all double excitations greater than 0.169662 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= 0.750680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732106 19.921605 2 0.750649 20.426208 Converged root to diff. 0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.579621533303225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1950 % Double Excitation Contribution (+/-): 0.4910 % / 3.3140 % ||T1||/||T2|| : 5.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687889 | | 3 6 | 1 1 | 55 | | 0.687889 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.090525 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.090525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1229 % Double Excitation Contribution (+/-): 0.5371 % / 1.3400 % ||T1||/||T2|| : 7.2300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696389 | | 3 6 | 1 1 | 55 | | -0.696389 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.032933 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.032933 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027548 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027402 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732122 19.922061 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.598148609913665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2444 % Double Excitation Contribution (+/-): 0.4902 % / 3.2654 % ||T1||/||T2|| : 5.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688058 | | 3 6 | 1 1 | 55 | | 0.688058 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.089484 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.089484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038759 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7592750635 Total MP2 energy: -199.3114994056 Total CC2 energy: -199.3165330414 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8750907 | 23.81243 | 192060.204 | 96.19 | | ^1Ag | 2 | 0.9134784 | 24.85701 | 200485.329 | 94.80 | | ^1Ag | 3 | 0.9340937 | 25.41798 | 205009.875 | 96.23 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8279209 | 22.52887 | 181707.632 | 98.95 | | ^3Ag | 2 | 0.8589570 | 23.37341 | 188519.271 | 98.67 | | ^3Ag | 3 | 0.9109455 | 24.78809 | 199929.437 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3109025 | 8.46009 | 68235.219 | 96.81 | | ^1B3u | 2 | 0.7201611 | 19.59658 | 158057.088 | 95.31 | | ^1B3u | 3 | 0.8634249 | 23.49499 | 189499.851 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2565003 | 6.97973 | 56295.309 | 99.01 | | ^3B3u | 2 | 0.7058408 | 19.20691 | 154914.155 | 98.37 | | ^3B3u | 3 | 0.8441154 | 22.96955 | 185261.904 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3109025 | 8.46009 | 68235.219 | 96.81 | | ^1B2u | 2 | 0.7201611 | 19.59658 | 158057.088 | 95.31 | | ^1B2u | 3 | 0.8634249 | 23.49499 | 189499.851 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2565003 | 6.97973 | 56295.309 | 99.01 | | ^3B2u | 2 | 0.7058408 | 19.20691 | 154914.155 | 98.37 | | ^3B2u | 3 | 0.8441154 | 22.96955 | 185261.904 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8750908 | 23.81243 | 192060.239 | 95.81 | | ^1B1g | 2 | 0.8752588 | 23.81700 | 192097.102 | 96.03 | | ^1B1g | 3 | 0.9621836 | 26.18235 | 211174.884 | 93.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8589572 | 23.37341 | 188519.318 | 98.67 | | ^3B1g | 2 | 0.8757655 | 23.83079 | 192208.303 | 98.47 | | ^3B1g | 3 | 0.9558102 | 26.00892 | 209776.096 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6706134 | 18.24832 | 147182.634 | 96.44 | | ^1B1u | 2 | 0.7384889 | 20.09530 | 162079.573 | 95.76 | | ^1B1u | 3 | 0.8194846 | 22.29931 | 179856.070 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4986187 | 13.56811 | 109434.155 | 99.44 | | ^3B1u | 2 | 0.7050631 | 19.18574 | 154743.455 | 98.67 | | ^3B1u | 3 | 0.7260528 | 19.75690 | 159350.161 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5345399 | 14.54557 | 117317.947 | 95.51 | | ^1B2g | 2 | 0.6335747 | 17.24044 | 139053.571 | 95.58 | | ^1B2g | 3 | 0.8168989 | 22.22895 | 179288.573 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4903362 | 13.34273 | 107616.347 | 98.78 | | ^3B2g | 2 | 0.6208354 | 16.89379 | 136257.617 | 98.45 | | ^3B2g | 3 | 0.8132803 | 22.13048 | 178494.386 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5345399 | 14.54557 | 117317.947 | 95.51 | | ^1B3g | 2 | 0.6335747 | 17.24044 | 139053.571 | 95.58 | | ^1B3g | 3 | 0.8168989 | 22.22895 | 179288.573 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4903362 | 13.34273 | 107616.347 | 98.78 | | ^3B3g | 2 | 0.6208354 | 16.89379 | 136257.617 | 98.45 | | ^3B3g | 3 | 0.8132803 | 22.13048 | 178494.386 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7384894 | 20.09532 | 162079.688 | 95.76 | | ^1Au | 2 | 0.7407438 | 20.15667 | 162574.482 | 95.91 | | ^1Au | 3 | 1.0987606 | 29.89880 | 241150.066 | 94.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7260543 | 19.75694 | 159350.507 | 98.51 | | ^3Au | 2 | 0.7411521 | 20.16778 | 162664.090 | 98.40 | | ^3Au | 3 | 1.0915969 | 29.70386 | 239577.831 | 97.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4414423546 2 ^1Ag -198.4030546622 3 ^1Ag -198.3824393106 1 ^3Ag -198.4886121465 2 ^3Ag -198.4575760338 3 ^3Ag -198.4055874921 1 ^1B3u -199.0056305051 2 ^1B3u -198.5963719530 3 ^1B3u -198.4531081798 1 ^3B3u -199.0600327367 2 ^3B3u -198.6106922100 3 ^3B3u -198.4724176907 1 ^1B2u -199.0056305051 2 ^1B2u -198.5963719530 3 ^1B2u -198.4531081798 1 ^3B2u -199.0600327367 2 ^3B2u -198.6106922100 3 ^3B2u -198.4724176907 1 ^1B1g -198.4414421946 2 ^1B1g -198.4412742353 3 ^1B1g -198.3543494622 1 ^3B1g -198.4575758213 2 ^3B1g -198.4407675668 3 ^3B1g -198.3607228102 1 ^1B1u -198.6459196117 2 ^1B1u -198.5780441644 3 ^1B1u -198.4970484803 1 ^3B1u -198.8179143372 2 ^3B1u -198.6114699780 3 ^3B1u -198.5904802797 1 ^1B2g -198.7819931369 2 ^1B2g -198.6829583491 3 ^1B2g -198.4996341873 1 ^3B2g -198.8261968833 2 ^3B2g -198.6956976498 3 ^3B2g -198.5032527721 1 ^1B3g -198.7819931369 2 ^1B3g -198.6829583491 3 ^1B3g -198.4996341873 1 ^3B3g -198.8261968833 2 ^3B3g -198.6956976498 3 ^3B3g -198.5032527721 1 ^1Au -198.5780436390 2 ^1Au -198.5757891928 3 ^1Au -198.2177724843 1 ^3Au -198.5904787041 2 ^3Au -198.5753809075 3 ^3Au -198.2249361157 Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3165330414 Total CCSD energy: -199.3130122034 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8122233 | 22.10172 | 178262.415 | 5.61 | | ^1Ag | 2 | 0.8219914 | 22.36752 | 180406.259 | 6.58 | | ^1Ag | 3 | 0.8850969 | 24.08471 | 194256.322 | 95.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8300760 | 22.58752 | 182180.627 | 99.05 | | ^3Ag | 2 | 0.8648210 | 23.53298 | 189806.261 | 98.87 | | ^3Ag | 3 | 0.9117762 | 24.81069 | 200111.738 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3096720 | 8.42660 | 67965.146 | 96.05 | | ^1B3u | 2 | 0.7310834 | 19.89379 | 160454.263 | 95.47 | | ^1B3u | 3 | 0.8758940 | 23.83429 | 192236.505 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2536144 | 6.90120 | 55661.926 | 98.90 | | ^3B3u | 2 | 0.7146595 | 19.44688 | 156849.636 | 98.56 | | ^3B3u | 3 | 0.8553537 | 23.27536 | 187728.428 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3096720 | 8.42660 | 67965.146 | 96.05 | | ^1B2u | 2 | 0.7310834 | 19.89379 | 160454.263 | 95.47 | | ^1B2u | 3 | 0.8758940 | 23.83429 | 192236.505 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2536144 | 6.90120 | 55661.926 | 98.90 | | ^3B2u | 2 | 0.7146595 | 19.44688 | 156849.636 | 98.56 | | ^3B2u | 3 | 0.8553537 | 23.27536 | 187728.428 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8122233 | 22.10172 | 178262.399 | 3.44 | | ^1B1g | 2 | 0.8834755 | 24.04059 | 193900.466 | 96.35 | | ^1B1g | 3 | 0.8850969 | 24.08471 | 194256.305 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7902809 | 21.50464 | 173446.609 | 8.42 | | ^3B1g | 2 | 0.8648219 | 23.53300 | 189806.473 | 98.87 | | ^3B1g | 3 | 0.8850864 | 24.08443 | 194254.016 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6728959 | 18.31043 | 147683.569 | 96.01 | | ^1B1u | 2 | 0.7472957 | 20.33495 | 164012.440 | 95.97 | | ^1B1u | 3 | 0.8327905 | 22.66138 | 182776.387 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4879341 | 13.27736 | 107089.152 | 99.35 | | ^3B1u | 2 | 0.7100268 | 19.32081 | 155832.878 | 98.78 | | ^3B1u | 3 | 0.7332218 | 19.95198 | 160923.585 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5239857 | 14.25837 | 115001.557 | 92.39 | | ^1B2g | 2 | 0.6433541 | 17.50656 | 141199.901 | 95.74 | | ^1B2g | 3 | 0.8259533 | 22.47533 | 181275.795 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4850351 | 13.19848 | 106452.890 | 98.42 | | ^3B2g | 2 | 0.6291657 | 17.12047 | 138085.900 | 98.64 | | ^3B2g | 3 | 0.8202651 | 22.32055 | 180027.383 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5239857 | 14.25837 | 115001.557 | 92.39 | | ^1B3g | 2 | 0.6433541 | 17.50656 | 141199.901 | 95.74 | | ^1B3g | 3 | 0.8259533 | 22.47533 | 181275.795 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4850351 | 13.19848 | 106452.890 | 98.42 | | ^3B3g | 2 | 0.6291657 | 17.12047 | 138085.900 | 98.64 | | ^3B3g | 3 | 0.8202651 | 22.32055 | 180027.383 | 98.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7472954 | 20.33494 | 164012.373 | 95.97 | | ^1Au | 2 | 0.7491739 | 20.38606 | 164424.653 | 95.80 | | ^1Au | 3 | 0.9135279 | 24.85836 | 200496.191 | 0.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7332219 | 19.95198 | 160923.609 | 98.63 | | ^3Au | 2 | 0.7497783 | 20.40251 | 164557.312 | 98.61 | | ^3Au | 3 | 0.9170510 | 24.95423 | 201269.439 | 3.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5007888711 2 ^1Ag -198.4910207996 3 ^1Ag -198.4279152662 1 ^3Ag -198.4829361838 2 ^3Ag -198.4481912383 3 ^3Ag -198.4012360300 1 ^1B3u -199.0033402118 2 ^1B3u -198.5819287827 3 ^1B3u -198.4371182298 1 ^3B3u -199.0593978039 2 ^3B3u -198.5983526710 3 ^3B3u -198.4576585396 1 ^1B2u -199.0033402118 2 ^1B2u -198.5819287827 3 ^1B2u -198.4371182298 1 ^3B2u -199.0593978039 2 ^3B2u -198.5983526710 3 ^3B2u -198.4576585396 1 ^1B1g -198.5007889428 2 ^1B1g -198.4295366673 3 ^1B1g -198.4279153427 1 ^3B1g -198.5227312976 2 ^3B1g -198.4481902720 3 ^3B1g -198.4279257725 1 ^1B1u -198.6401163464 2 ^1B1u -198.5657165322 3 ^1B1u -198.4802216985 1 ^3B1u -198.8250781198 2 ^3B1u -198.6029853617 3 ^3B1u -198.5797903925 1 ^1B2g -198.7890265507 2 ^1B2g -198.6696581101 3 ^1B2g -198.4870588986 1 ^3B2g -198.8279771453 2 ^3B2g -198.6838465425 3 ^3B2g -198.4927470857 1 ^1B3g -198.7890265507 2 ^1B3g -198.6696581101 3 ^1B3g -198.4870588986 1 ^3B3g -198.8279771453 2 ^3B3g -198.6838465425 3 ^3B3g -198.4927470857 1 ^1Au -198.5657168417 2 ^1Au -198.5638383522 3 ^1Au -198.3994843331 1 ^3Au -198.5797902826 2 ^3Au -198.5632339146 3 ^3Au -198.3959611565 Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3130122034 Total CC3 energy: -199.3302708977 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6441653 | 17.52863 | 141377.936 | 0.57 | | ^1Ag | 2 | 0.6627086 | 18.03322 | 145447.729 | 1.65 | | ^1Ag | 3 | 0.8844632 | 24.06747 | 194117.228 | 95.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8323340 | 22.64896 | 182676.193 | 98.79 | | ^3Ag | 2 | 0.8663328 | 23.57412 | 190138.075 | 98.55 | | ^3Ag | 3 | 0.9100312 | 24.76321 | 199728.753 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3084563 | 8.39352 | 67698.332 | 95.21 | | ^1B3u | 2 | 0.7296872 | 19.85580 | 160147.822 | 93.82 | | ^1B3u | 3 | 0.8713945 | 23.71185 | 191248.984 | 90.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2532503 | 6.89129 | 55582.006 | 98.68 | | ^3B3u | 2 | 0.7138315 | 19.42434 | 156667.910 | 98.01 | | ^3B3u | 3 | 0.8515312 | 23.17134 | 186889.494 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3084563 | 8.39352 | 67698.332 | 95.21 | | ^1B2u | 2 | 0.7296872 | 19.85580 | 160147.822 | 93.82 | | ^1B2u | 3 | 0.8713945 | 23.71185 | 191248.984 | 90.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2532503 | 6.89129 | 55582.006 | 98.68 | | ^3B2u | 2 | 0.7138315 | 19.42434 | 156667.910 | 98.01 | | ^3B2u | 3 | 0.8515312 | 23.17134 | 186889.494 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6441653 | 17.52863 | 141377.939 | 0.34 | | ^1B1g | 2 | 0.8844634 | 24.06747 | 194117.270 | 94.61 | | ^1B1g | 3 | 0.8846659 | 24.07298 | 194161.719 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6154858 | 16.74822 | 135083.509 | 1.11 | | ^3B1g | 2 | 0.8663351 | 23.57418 | 190138.579 | 98.55 | | ^3B1g | 3 | 0.8850286 | 24.08285 | 194241.319 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6709318 | 18.25698 | 147252.510 | 95.13 | | ^1B1u | 2 | 0.7481580 | 20.35841 | 164201.691 | 94.72 | | ^1B1u | 3 | 0.8288074 | 22.55300 | 181902.192 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4891553 | 13.31059 | 107357.186 | 99.26 | | ^3B1u | 2 | 0.7109074 | 19.34477 | 156026.131 | 97.78 | | ^3B1u | 3 | 0.7321190 | 19.92197 | 160681.545 | 96.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5167067 | 14.06030 | 113404.009 | 88.81 | | ^1B2g | 2 | 0.6433514 | 17.50648 | 141199.302 | 94.45 | | ^1B2g | 3 | 0.8261051 | 22.47946 | 181309.118 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4811750 | 13.09344 | 105605.703 | 97.77 | | ^3B2g | 2 | 0.6299509 | 17.14183 | 138258.229 | 98.20 | | ^3B2g | 3 | 0.8208757 | 22.33716 | 180161.395 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5167067 | 14.06030 | 113404.009 | 88.81 | | ^1B3g | 2 | 0.6433514 | 17.50648 | 141199.302 | 94.45 | | ^1B3g | 3 | 0.8261051 | 22.47946 | 181309.118 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4811750 | 13.09344 | 105605.703 | 97.77 | | ^3B3g | 2 | 0.6299509 | 17.14183 | 138258.229 | 98.20 | | ^3B3g | 3 | 0.8208757 | 22.33716 | 180161.395 | 97.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7446969 | 20.26423 | 163442.084 | 72.48 | | ^1Au | 2 | 0.7481567 | 20.35838 | 164201.412 | 94.71 | | ^1Au | 3 | 0.7688736 | 20.92212 | 168748.257 | 26.99 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7321223 | 19.92206 | 160682.268 | 96.24 | | ^3Au | 2 | 0.7506494 | 20.42621 | 164748.491 | 98.12 | | ^3Au | 3 | 0.7698639 | 20.94906 | 168965.593 | 28.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6861056161 2 ^1Ag -198.6675622747 3 ^1Ag -198.4458077188 1 ^3Ag -198.4979369118 2 ^3Ag -198.4639380740 3 ^3Ag -198.4202397303 1 ^1B3u -199.0218145994 2 ^1B3u -198.6005837235 3 ^1B3u -198.4588764039 1 ^3B3u -199.0770206412 2 ^3B3u -198.6164393715 3 ^3B3u -198.4787396995 1 ^1B2u -199.0218145994 2 ^1B2u -198.6005837235 3 ^1B2u -198.4588764039 1 ^3B2u -199.0770206412 2 ^3B2u -198.6164393715 3 ^3B2u -198.4787396995 1 ^1B1g -198.6861056030 2 ^1B1g -198.4458075271 3 ^1B1g -198.4456050066 1 ^3B1g -198.7147851388 2 ^3B1g -198.4639357773 3 ^3B1g -198.4452423219 1 ^1B1u -198.6593390886 2 ^1B1u -198.5821129370 3 ^1B1u -198.5014635191 1 ^3B1u -198.8411155623 2 ^3B1u -198.6193635305 3 ^3B1u -198.5981519014 1 ^1B2g -198.8135642087 2 ^1B2g -198.6869195325 3 ^1B2g -198.5041657663 1 ^3B2g -198.8490959078 2 ^3B2g -198.7003200469 3 ^3B2g -198.5093951748 1 ^1B3g -198.8135642087 2 ^1B3g -198.6869195325 3 ^1B3g -198.5041657663 1 ^3B3g -198.8490959078 2 ^3B3g -198.7003200469 3 ^3B3g -198.5093951748 1 ^1Au -198.5855739607 2 ^1Au -198.5821142097 3 ^1Au -198.5613972583 1 ^3Au -198.5981486099 2 ^3Au -198.5796215333 3 ^3Au -198.5604070019 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 82148.458 20631.778 Date and time (Linux) : Thu Jan 23 01:49:32 2020 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 hours 49 minutes 12 seconds Total wall time used in DALTON: 5 hours 43 minutes 53 seconds Date and time (Linux) : Thu Jan 23 01:49:32 2020 Host name : nazare063.cluster