************************************************************************ *************** 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 2.400 ******************************************************************* *********** 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 1.20000000 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 1.2000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.321873 0.000000 1.000000 0.000000 IC 15.321873 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32984.15 MHz ( 1.100233 cm-1) @ Nuclear repulsion energy : 33.750000000000 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 -26.387861 -1.867184 -0.781618 Huckel EHT eigenvalues for symmetry : 2 -0.820906 Huckel EHT eigenvalues for symmetry : 3 -0.820906 Huckel EHT eigenvalues for symmetry : 5 -26.388667 -1.420117 -0.524952 Huckel EHT eigenvalues for symmetry : 6 -0.639094 Huckel EHT eigenvalues for symmetry : 7 -0.639094 ********************************************************************** *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 -198.583652919 2.63D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999835 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.760061091 5.68D-01 -1.76D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996960 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.770120549 1.20D-01 -1.01D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999999 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.771074256 4.23D-02 -9.54D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998815 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.771158287 7.48D-03 -8.40D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999169 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.771161110 8.61D-04 -2.82D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999116 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.771161162 1.01D-04 -5.18D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999119 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.771161163 1.00D-05 -7.51D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999118 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.771161163 8.68D-07 -8.10D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.771161162729 8.68D-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 -26.41368341 -1.85314632 -0.80800537 0.45719516 0.64025418 1.40197434 1.95655372 2.01336915 2.44942639 4.07719469 4.32184883 5.06921154 5.19819115 5.22819772 6.63796076 10.63220908 11.31214844 11.89615213 11.90211923 14.64873627 14.68743541 14.88101446 15.05273782 2 B3u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557 4.34556971 5.12221930 5.53273759 11.20176110 11.69899068 14.31351706 14.74522321 15.10253626 15.65577297 31.16954891 33.86197851 3 B2u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557 4.34556971 5.12221930 5.53273759 11.20176110 11.69899068 14.31351706 14.74522321 15.10253626 15.65577297 31.16954891 33.86197851 4 B1g 1.40197434 4.07719469 5.19819115 11.31214844 11.89615213 14.88101446 15.05273782 31.18577859 5 B1u -26.41332616 -1.45383107 0.20997176 0.55294904 0.92884538 1.77424604 2.00101225 2.38496699 3.66834650 4.95839341 5.10396206 5.35187522 5.44576019 6.59385532 8.12209594 11.41044686 11.92993775 12.64435495 13.25787128 14.33789205 14.92410480 15.58053790 6 B2g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747 5.23910785 5.50517707 6.45661106 12.05265248 13.40168298 14.41419846 15.23471278 15.23512070 16.62389664 31.73601979 34.24485098 7 B3g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747 5.23910785 5.50517707 6.45661106 12.05265248 13.40168298 14.41419846 15.23471278 15.23512070 16.62389664 31.73601979 34.24485098 8 Au 1.77424604 5.10396206 5.44576019 11.92993775 12.64435495 14.92410480 15.58053790 31.40385470 E(LUMO) : 0.20997176 au (symmetry 5) - E(HOMO) : -0.63296992 au (symmetry 6) ------------------------------------------ gap : 0.84294167 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.598 0.320 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.771161162729 @ Nuclear repulsion: 33.750000000000 @ Electronic energy: -232.521161162729 @ Final gradient norm: 0.000000868243 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 -0.0071 0.0037 0.0874 0.0202 0.0000 0.2186 2 F :s 0.0047 0.6336 0.1995 0.0611 0.0465 0.0000 1.2452 3 F :s -0.0001 0.0030 -0.0144 -0.8731 -0.2341 0.0000 -2.2106 4 F :s -0.0015 -0.0016 0.0051 0.0570 0.0117 -0.0000 2.2958 5 F :s -0.0019 -0.0476 0.1398 3.0914 0.4699 -0.0000 3.5207 6 F :pz -0.0061 -0.1272 0.6415 -0.1116 0.1981 0.0000 -0.0183 7 F :pz 0.0030 -0.0093 -0.0039 0.1075 -0.5818 0.0000 -0.3798 8 F :pz 0.0038 0.0154 0.0161 -0.5366 2.6639 -0.0000 1.5200 9 F :pz 0.0014 0.0218 -0.0311 0.2790 -1.4055 0.0000 -0.4894 10 F :dxx -0.0006 0.0011 0.0008 -0.0317 -0.0061 -0.0039 -0.0738 11 F :dyy -0.0006 0.0011 0.0008 -0.0317 -0.0061 0.0039 -0.0738 12 F :dzz -0.0001 0.0026 -0.0031 -0.0327 -0.0116 0.0000 -0.0718 13 F :dxx 0.0011 -0.0021 0.0001 -0.0594 -0.0150 -0.0264 -0.1726 14 F :dyy 0.0011 -0.0021 0.0001 -0.0594 -0.0150 0.0264 -0.1726 15 F :dzz -0.0007 0.0016 -0.0043 -0.0608 -0.0133 -0.0000 -0.1183 16 F :dxx 0.0000 0.0008 -0.0074 -0.5756 -0.1625 -0.3399 -1.3511 17 F :dyy 0.0000 0.0008 -0.0074 -0.5756 -0.1625 0.3399 -1.3511 18 F :dzz 0.0001 0.0090 -0.0260 -0.5780 -0.1560 0.0000 -1.0091 19 F :fxxz -0.0001 0.0003 -0.0005 0.0027 -0.0145 -0.0002 -0.0072 20 F :fyyz -0.0001 0.0003 -0.0005 0.0027 -0.0145 0.0002 -0.0072 21 F :fzzz -0.0001 -0.0003 0.0007 0.0030 -0.0121 0.0000 -0.0069 22 F :fxxz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 0.0074 -0.1753 23 F :fyyz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 -0.0074 -0.1753 24 F :fzzz -0.0002 -0.0041 0.0017 0.0564 -0.2749 0.0000 -0.1654 25 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 0.0070 -0.0241 26 F :g500 -0.0003 0.0004 0.0000 -0.0213 -0.0049 -0.0000 -0.0481 27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 -0.0520 28 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 -0.0070 -0.0241 29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 -0.0520 30 F :g500 0.0000 0.0009 -0.0011 -0.0111 -0.0054 0.0000 -0.0314 Orbital 8 9 10 11 12 13 1 F :s -0.0842 -0.0273 -0.0000 0.0616 0.4014 0.0000 2 F :s -0.5747 -0.2352 -0.0000 -0.0907 0.8967 0.0000 3 F :s 0.7554 0.3682 -0.0000 -1.1573 -5.4177 -0.0000 4 F :s -1.1635 -1.0696 0.0000 2.2541 8.8283 -0.0000 5 F :s -0.8422 0.1610 -0.0000 0.2580 2.8366 -0.0000 6 F :pz -0.3321 0.5977 0.0000 0.6186 -0.2402 0.0000 7 F :pz -1.1507 1.4893 -0.0000 -0.4498 0.2366 0.0000 8 F :pz 5.1181 -5.7020 0.0000 1.5665 -1.3440 -0.0000 9 F :pz -0.9816 0.3510 0.0000 -0.1546 0.1335 0.0000 10 F :dxx 0.0246 0.0094 0.0025 -0.0582 -0.1610 0.0736 11 F :dyy 0.0246 0.0094 -0.0025 -0.0582 -0.1610 -0.0736 12 F :dzz 0.0257 0.0069 -0.0000 0.0258 -0.1877 -0.0000 13 F :dxx 0.0317 0.0061 -0.0096 -0.0761 -0.4071 0.0215 14 F :dyy 0.0317 0.0061 0.0096 -0.0761 -0.4071 -0.0215 15 F :dzz 0.1117 0.0632 -0.0000 -0.1200 -0.3806 -0.0000 16 F :dxx 0.1862 -0.0523 -0.0609 -0.0767 -1.4490 -0.2287 17 F :dyy 0.1862 -0.0523 0.0609 -0.0767 -1.4490 0.2287 18 F :dzz 0.7237 0.4443 -0.0000 -0.4918 -1.4083 -0.0000 19 F :fxxz -0.0246 0.0257 0.0315 -0.0175 0.0158 -0.0010 20 F :fyyz -0.0246 0.0257 -0.0315 -0.0175 0.0158 0.0010 21 F :fzzz -0.0242 0.0234 0.0000 -0.0142 0.0147 0.0000 22 F :fxxz -0.5526 0.6454 -0.3373 -0.1938 0.1677 0.0009 23 F :fyyz -0.5526 0.6454 0.3373 -0.1938 0.1677 -0.0009 24 F :fzzz -0.5375 0.6733 -0.0000 -0.3611 0.2502 0.0000 25 F :g500 0.0125 0.0087 0.0025 -0.0300 -0.0562 0.0475 26 F :g500 0.0249 0.0175 -0.0000 -0.0599 -0.1124 -0.0000 27 F :g500 0.0128 -0.0020 0.0080 0.0046 -0.1249 0.0521 28 F :g500 0.0125 0.0087 -0.0025 -0.0300 -0.0562 -0.0475 29 F :g500 0.0128 -0.0020 -0.0080 0.0046 -0.1249 -0.0521 30 F :g500 -0.0007 -0.0040 0.0000 0.0261 -0.0750 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715 2 F :px -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527 3 F :px 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893 4 F :px -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563 5 F :dxz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274 6 F :dxz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094 7 F :dxz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106 8 F :fxxx 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700 9 F :fxyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700 10 F :fxzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786 11 F :fxxx -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437 12 F :fxyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437 13 F :fxzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319 14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153 15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153 16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161 Orbital 8 9 10 11 1 F :px -0.0147 0.0900 0.0000 5.3110 2 F :px 0.0445 -0.1417 -0.0000 -2.5216 3 F :px -0.3331 0.5761 -0.0000 -5.7909 4 F :px 0.0114 -0.0724 -0.0000 -1.0824 5 F :dxz -0.1498 -0.0262 0.0000 -0.0247 6 F :dxz 0.0216 0.5607 -0.0000 0.3448 7 F :dxz 0.4372 -0.0384 -0.0000 -0.0001 8 F :fxxx 0.0028 -0.0192 -0.0022 0.0450 9 F :fxyy 0.0028 -0.0192 0.0067 0.0450 10 F :fxzz 0.0177 0.0289 0.0000 0.0399 11 F :fxxx 0.1240 -0.0742 -0.0041 0.5662 12 F :fxyy 0.1240 -0.0742 0.0124 0.5662 13 F :fxzz -0.1405 -0.1338 0.0000 0.5510 14 F :g500 -0.0873 0.0971 -0.1433 -0.0521 15 F :g500 -0.0873 0.0971 0.4300 -0.0521 16 F :g500 -0.1123 -0.2622 0.0000 -0.0298 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715 2 F :py -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527 3 F :py 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893 4 F :py -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563 5 F :dyz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274 6 F :dyz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094 7 F :dyz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106 8 F :fxxy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700 9 F :fyyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700 10 F :fyzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786 11 F :fxxy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437 12 F :fyyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437 13 F :fyzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319 14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153 15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153 16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161 Orbital 8 9 10 11 1 F :py -0.0147 0.0900 0.0000 5.3110 2 F :py 0.0445 -0.1417 -0.0000 -2.5216 3 F :py -0.3331 0.5761 -0.0000 -5.7909 4 F :py 0.0114 -0.0724 -0.0000 -1.0824 5 F :dyz -0.1498 -0.0262 0.0000 -0.0247 6 F :dyz 0.0216 0.5607 -0.0000 0.3448 7 F :dyz 0.4372 -0.0384 -0.0000 -0.0001 8 F :fxxy 0.0028 -0.0192 0.0067 0.0450 9 F :fyyy 0.0028 -0.0192 -0.0022 0.0450 10 F :fyzz 0.0177 0.0289 0.0000 0.0399 11 F :fxxy 0.1240 -0.0742 0.0124 0.5662 12 F :fyyy 0.1240 -0.0742 -0.0041 0.5662 13 F :fyzz -0.1405 -0.1338 0.0000 0.5510 14 F :g500 -0.0873 0.0971 0.4300 -0.0521 15 F :g500 -0.0873 0.0971 -0.1433 -0.0521 16 F :g500 -0.1123 -0.2622 0.0000 -0.0298 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0079 -0.0049 0.1472 -0.0097 -0.0000 -0.1775 -0.0402 2 F :dxy 0.0527 0.0191 0.0430 -0.0396 0.0000 3.8865 1.0199 3 F :dxy 0.6797 0.1219 -0.4575 -0.0131 0.0000 0.1075 -0.0005 4 F :fxyz 0.0004 -0.0629 -0.0020 0.0156 -0.0000 -0.2095 0.7803 5 F :fxyz -0.0148 0.6747 0.0018 0.0607 0.0000 0.0861 -0.3032 6 F :g500 -0.0140 -0.0050 0.0951 -0.0706 -0.2040 -0.4948 -0.1252 7 F :g500 -0.0140 -0.0050 0.0951 -0.0706 0.2040 -0.4948 -0.1252 8 F :g500 -0.0138 -0.0160 0.1042 0.4547 -0.0000 -0.4767 -0.1502 Orbital 8 1 F :dxy -3.7858 2 F :dxy 15.3366 3 F :dxy -0.4290 6 F :g500 -1.6353 7 F :g500 -1.6353 8 F :g500 -1.6441 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0039 0.0017 -0.0320 0.0953 0.0000 -0.0956 2 F :s 0.0045 0.7031 -0.2843 -0.0798 0.1425 0.0000 -0.5587 3 F :s -0.0002 0.0082 0.0020 0.2160 -1.2547 -0.0000 0.7274 4 F :s -0.0012 0.0060 0.0496 -0.1362 -1.1841 -0.0000 -0.7777 5 F :s -0.0013 0.0188 -0.9363 0.6405 10.6553 0.0000 0.5928 6 F :pz -0.0058 0.1302 0.6512 0.4798 0.0749 0.0000 -0.7246 7 F :pz 0.0034 -0.0009 0.0632 -0.2377 -0.1489 -0.0000 -0.5371 8 F :pz 0.0014 -0.0191 -0.3238 1.3331 0.7558 -0.0000 2.7237 9 F :pz 0.0011 -0.0174 0.8239 -1.7268 -3.2497 -0.0000 -1.2420 10 F :dxx -0.0005 0.0022 -0.0022 0.0094 -0.0370 -0.0025 0.0264 11 F :dyy -0.0005 0.0022 -0.0022 0.0094 -0.0370 0.0025 0.0264 12 F :dzz -0.0001 0.0003 -0.0005 0.0139 -0.0356 -0.0000 0.0366 13 F :dxx 0.0012 -0.0005 -0.0024 0.0184 -0.0845 -0.0384 0.0557 14 F :dyy 0.0012 -0.0005 -0.0024 0.0184 -0.0845 0.0384 0.0557 15 F :dzz -0.0009 -0.0007 0.0088 -0.0056 -0.1182 0.0000 0.0171 16 F :dxx 0.0000 0.0053 0.0226 0.0789 -1.1067 -0.4114 0.2395 17 F :dyy 0.0000 0.0053 0.0226 0.0789 -1.1067 0.4114 0.2395 18 F :dzz 0.0005 -0.0005 -0.0136 0.3235 -0.9488 -0.0000 1.1859 19 F :fxxz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 0.0006 -0.0302 20 F :fyyz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 -0.0006 -0.0302 21 F :fzzz -0.0001 0.0003 0.0026 -0.0077 -0.0023 -0.0000 -0.0194 22 F :fxxz 0.0001 0.0008 0.0377 -0.1346 -0.0677 -0.0066 -0.3186 23 F :fyyz 0.0001 0.0008 0.0377 -0.1346 -0.0677 0.0066 -0.3186 24 F :fzzz -0.0000 0.0015 0.0463 -0.1719 -0.0972 0.0000 -0.4241 25 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 0.0087 0.0106 26 F :g500 -0.0003 0.0009 -0.0007 0.0064 -0.0257 0.0000 0.0212 27 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 0.0079 0.0119 28 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 -0.0087 0.0106 29 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 -0.0079 0.0119 30 F :g500 0.0001 0.0001 -0.0003 0.0051 -0.0111 -0.0000 0.0116 Orbital 8 9 10 11 12 1 F :s -0.2120 0.0493 0.0539 0.0000 -0.3891 2 F :s -1.2234 0.2527 0.0377 0.0000 -0.8752 3 F :s 2.6554 -1.2438 -0.0322 -0.0000 6.4696 4 F :s -1.1995 0.3925 0.2517 0.0000 -9.2119 5 F :s -10.8593 -0.1927 -2.6870 0.0000 -8.3031 6 F :pz 0.1420 0.1861 -0.2243 0.0000 0.1483 7 F :pz 0.1660 -4.3442 0.2504 -0.0000 -0.0900 8 F :pz -0.8051 17.4919 -2.8600 -0.0000 0.3251 9 F :pz 2.5317 0.1220 1.4662 -0.0000 1.4739 10 F :dxx 0.0762 -0.0297 -0.0344 0.0439 0.1585 11 F :dyy 0.0762 -0.0297 -0.0344 -0.0439 0.1585 12 F :dzz 0.0637 0.0043 0.0063 -0.0000 0.1924 13 F :dxx 0.2012 -0.0497 -0.0441 0.0105 0.4688 14 F :dyy 0.2012 -0.0497 -0.0441 -0.0105 0.4688 15 F :dzz 0.2163 -0.2348 0.1690 -0.0000 0.6109 16 F :dxx 2.0056 -0.4296 0.3225 -0.0958 2.2553 17 F :dyy 2.0056 -0.4296 0.3225 0.0958 2.2553 18 F :dzz 1.2271 -2.8368 -0.8326 -0.0000 1.5699 19 F :fxxz 0.0072 -0.0224 0.0730 0.0244 0.0015 20 F :fyyz 0.0072 -0.0224 0.0730 -0.0244 0.0015 21 F :fzzz 0.0017 -0.0249 0.0486 0.0000 -0.0077 22 F :fxxz 0.0777 -1.5854 0.5254 -0.3300 -0.0520 23 F :fyyz 0.0777 -1.5854 0.5254 0.3300 -0.0520 24 F :fzzz 0.1434 -1.6435 0.7862 0.0000 0.0567 25 F :g500 0.0259 -0.0197 -0.0129 0.0288 0.0577 26 F :g500 0.0518 -0.0395 -0.0259 -0.0000 0.1154 27 F :g500 0.0606 -0.0058 0.0137 0.0217 0.1452 28 F :g500 0.0259 -0.0197 -0.0129 -0.0288 0.0577 29 F :g500 0.0606 -0.0058 0.0137 -0.0217 0.1452 30 F :g500 0.0245 0.0175 0.0010 -0.0000 0.0687 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832 2 F :px -0.0033 0.5726 -1.2971 1.4719 -0.0000 -1.5335 -0.5924 3 F :px -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229 4 F :px 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104 5 F :dxz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702 6 F :dxz 0.0000 0.0044 0.0668 0.0947 -0.0000 -0.0210 -0.0085 7 F :dxz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083 8 F :fxxx 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157 9 F :fxyy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157 10 F :fxzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233 11 F :fxxx 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574 12 F :fxyy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574 13 F :fxzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055 14 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124 15 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124 16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943 Orbital 8 9 10 11 1 F :px -0.0317 0.0000 1.5097 4.9497 2 F :px -0.6731 -0.0000 -0.6730 -2.2687 3 F :px 2.4107 -0.0000 -1.7901 -5.7451 4 F :px 0.0988 0.0000 -0.3704 -0.8759 5 F :dxz 0.0241 0.0000 -0.0458 0.0460 6 F :dxz -0.0577 -0.0000 1.0633 -1.1302 7 F :dxz -1.1759 0.0000 0.3223 -0.1205 8 F :fxxx 0.0115 0.0059 0.0536 0.0224 9 F :fxyy 0.0115 -0.0176 0.0536 0.0224 10 F :fxzz -0.0471 -0.0000 -0.1322 0.1026 11 F :fxxx -0.3952 0.0016 0.1744 0.5645 12 F :fxyy -0.3952 -0.0047 0.1744 0.5645 13 F :fxzz 0.5398 0.0000 0.0360 0.6042 14 F :g500 0.0175 -0.1452 -0.2862 0.1751 15 F :g500 0.0175 0.4356 -0.2862 0.1751 16 F :g500 0.0384 0.0000 0.0688 0.1001 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832 2 F :py -0.0033 0.5726 -1.2971 1.4719 0.0000 -1.5335 -0.5924 3 F :py -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229 4 F :py 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104 5 F :dyz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702 6 F :dyz 0.0000 0.0044 0.0668 0.0947 0.0000 -0.0210 -0.0085 7 F :dyz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083 8 F :fxxy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157 9 F :fyyy 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157 10 F :fyzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233 11 F :fxxy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574 12 F :fyyy 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574 13 F :fyzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055 14 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124 15 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124 16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943 Orbital 8 9 10 11 1 F :py -0.0317 0.0000 1.5097 4.9497 2 F :py -0.6731 -0.0000 -0.6730 -2.2687 3 F :py 2.4107 -0.0000 -1.7901 -5.7451 4 F :py 0.0988 -0.0000 -0.3704 -0.8759 5 F :dyz 0.0241 0.0000 -0.0458 0.0460 6 F :dyz -0.0577 -0.0000 1.0633 -1.1302 7 F :dyz -1.1759 -0.0000 0.3223 -0.1205 8 F :fxxy 0.0115 -0.0176 0.0536 0.0224 9 F :fyyy 0.0115 0.0059 0.0536 0.0224 10 F :fyzz -0.0471 0.0000 -0.1322 0.1026 11 F :fxxy -0.3952 -0.0047 0.1744 0.5645 12 F :fyyy -0.3952 0.0016 0.1744 0.5645 13 F :fyzz 0.5398 0.0000 0.0360 0.6042 14 F :g500 0.0175 0.4356 -0.2862 0.1751 15 F :g500 0.0175 -0.1452 -0.2862 0.1751 16 F :g500 0.0384 0.0000 0.0688 0.1001 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0050 0.0878 0.1342 -0.0000 0.0064 -0.1991 0.0336 2 F :dxy 0.0769 0.0211 -0.0017 0.0000 -0.0106 4.0639 -0.4930 3 F :dxy 0.8228 -0.1916 -0.5956 0.0000 0.0677 0.1352 -0.1134 4 F :fxyz -0.0012 0.0488 -0.0396 -0.0000 -0.1239 -0.0871 -0.8247 5 F :fxyz 0.0132 -0.6601 0.5247 0.0000 -0.0609 0.0322 0.4762 6 F :g500 -0.0174 0.0575 0.0852 -0.2042 -0.0807 -0.5126 0.0824 7 F :g500 -0.0174 0.0575 0.0852 0.2042 -0.0807 -0.5126 0.0824 8 F :g500 -0.0158 0.0433 0.0969 -0.0000 0.4696 -0.5271 -0.0372 Orbital 8 1 F :dxy -3.7926 2 F :dxy 15.3357 3 F :dxy -0.4805 6 F :g500 -1.6343 7 F :g500 -1.6343 8 F :g500 -1.6261 Total CPU time used in SIRIUS : 0.65 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 -26.4137 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4133 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 : -199.3291340966451060 Iter. 1: Coupled cluster CC2 energy : -199.3290987332263740 Iter. 2: Coupled cluster CC2 energy : -199.3343305820908995 Iter. 3: Coupled cluster CC2 energy : -199.3350766260882949 Iter. 4: Coupled cluster CC2 energy : -199.3349898348820375 Iter. 5: Coupled cluster CC2 energy : -199.3349846937619816 Iter. 6: Coupled cluster CC2 energy : -199.3349916305599265 Iter. 7: Coupled cluster CC2 energy : -199.3349914300594037 Iter. 8: Coupled cluster CC2 energy : -199.3349914372911655 CC2 energy converged to within 0.10D-07 is -199.334991437291 Final 2-norm of the CC vector function: 4.55794092D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7711611627 Total MP2 energy: -199.3291340966 Total CC2 energy: -199.3349914373 +--------------------------------------------+ ! 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. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8825814825 24.0162638161 2 0.9136430430 24.8614918735 3 0.9200884762 25.0368810331 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.452409954820638 @@ 1 2 -198.421348394303322 @@ 1 3 -198.414902961087904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0163 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 | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674417 | | 7 7 | 1 1 | 128 | | -0.674417 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.041853 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.041853 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.063827 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.063827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3015 % Double Excitation Contribution : 5.6985 % ||T1||/||T2|| : 4.0680 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 | | -0.328814 | | 2 2 | 1 1 | 55 | | -0.261702 | | 3 3 | 1 1 | 70 | | -0.261702 | | 6 6 | 1 1 | 113 | | 0.585653 | | 7 7 | 1 1 | 128 | | 0.585653 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.053464 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.073569 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.073569 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.058935 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.058935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9092 % Double Excitation Contribution : 4.0908 % ||T1||/||T2|| : 4.8420 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 | | 0.864460 | | 2 2 | 1 1 | 55 | | -0.270643 | | 3 3 | 1 1 | 70 | | -0.270643 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.041707 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.041707 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.048040 | | 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.046433 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.046027 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.046027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040452 -------------------------- 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. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8316085985 22.6292210867 2 0.8652926881 23.5458117891 3 0.8998530781 24.4862478399 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.503382838769397 @@ 1 2 -198.469698749222118 @@ 1 3 -198.435138359222123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9459 % Double Excitation Contribution (+/-): 0.4753 % / 0.5788 % ||T1||/||T2|| : 9.6885 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 | | 0.247212 | | 2 2 | 1 1 | 55 | | 0.319779 | | 3 3 | 1 1 | 70 | | 0.319779 | | 6 6 | 1 1 | 113 | | 0.585901 | | 7 7 | 1 1 | 128 | | 0.585901 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022243 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.020763 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024623 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.020763 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6597 % Double Excitation Contribution (+/-): 0.4429 % / 0.8973 % ||T1||/||T2|| : 8.5797 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 | | -0.255203 | | 3 3 | 1 1 | 70 | | 0.255203 | | 6 6 | 1 1 | 113 | | -0.651741 | | 7 7 | 1 1 | 128 | | 0.651741 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028569 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.026879 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.028453 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.026879 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.028453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8029 % Double Excitation Contribution (+/-): 0.4020 % / 0.7951 % ||T1||/||T2|| : 9.0851 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 | | 0.930202 | | 5 5 | 1 1 | 85 | | -0.226165 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.021942 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.021942 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031831 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.021954 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.021954 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021882 ******************************************************************************* -------------------------- 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 0.2655595748 7.2262436196 2 0.7276802593 19.8011871177 3 0.8415151680 22.8987925550 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.069431862523174 @@ 2 2 -198.607311177996962 @@ 2 3 -198.493476269288408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5157 % Double Excitation Contribution : 3.4843 % ||T1||/||T2|| : 5.2631 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 | | 0.947137 | | 5 6 | 2 1 | 82 | | 0.250099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.093429 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.054732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9845 % Double Excitation Contribution : 5.0155 % ||T1||/||T2|| : 4.3518 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 | | -0.231587 | | 5 6 | 2 1 | 82 | | 0.936269 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.045107 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.086132 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.058623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6582 % Double Excitation Contribution : 6.3418 % ||T1||/||T2|| : 3.8430 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 | | 0.956809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053440 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.133647 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.074748 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.058325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050366 ******************************************************************************* -------------------------- 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 0.2133326383 5.8050763845 2 0.7134448452 19.4138217964 3 0.8230971877 22.3976138154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.121658799019855 @@ 2 2 -198.621546592051715 @@ 2 3 -198.511894249638203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9512 % Double Excitation Contribution (+/-): 0.2800 % / 0.7688 % ||T1||/||T2|| : 9.7132 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 | | 0.953007 | | 5 6 | 2 1 | 82 | | 0.273015 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.040419 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025514 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2706 % Double Excitation Contribution (+/-): 0.5960 % / 1.1334 % ||T1||/||T2|| : 7.5382 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 | | -0.203767 | | 5 6 | 1 1 | 81 | | -0.251592 | | 5 6 | 2 1 | 82 | | 0.929493 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047529 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.041959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5000 % Double Excitation Contribution (+/-): 0.9369 % / 1.5631 % ||T1||/||T2|| : 6.2450 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 | | 0.952013 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060218 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.035665 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.067627 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.031623 ******************************************************************************* -------------------------- 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 0.2655595748 7.2262436196 2 0.7276802593 19.8011871177 3 0.8415151680 22.8987925550 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.069431862523174 @@ 3 2 -198.607311177996962 @@ 3 3 -198.493476269288408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5157 % Double Excitation Contribution : 3.4843 % ||T1||/||T2|| : 5.2631 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 | | 0.947137 | | 5 7 | 2 1 | 90 | | 0.250099 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.093429 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.054732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9845 % Double Excitation Contribution : 5.0155 % ||T1||/||T2|| : 4.3518 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 | | -0.231587 | | 5 7 | 2 1 | 90 | | 0.936269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.045107 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.086132 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.058623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6582 % Double Excitation Contribution : 6.3418 % ||T1||/||T2|| : 3.8430 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 | | 0.956809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053440 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.133647 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.074748 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.058325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050366 ******************************************************************************* -------------------------- 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 0.2133326383 5.8050763845 2 0.7134448452 19.4138217964 3 0.8230971877 22.3976138154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.121658799019826 @@ 3 2 -198.621546592051686 @@ 3 3 -198.511894249638203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9512 % Double Excitation Contribution (+/-): 0.2800 % / 0.7688 % ||T1||/||T2|| : 9.7132 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 | | 0.953007 | | 5 7 | 2 1 | 90 | | 0.273015 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.040419 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025514 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2706 % Double Excitation Contribution (+/-): 0.5960 % / 1.1334 % ||T1||/||T2|| : 7.5382 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 | | -0.203767 | | 5 7 | 1 1 | 89 | | -0.251592 | | 5 7 | 2 1 | 90 | | 0.929493 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047529 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.041959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5000 % Double Excitation Contribution (+/-): 0.9369 % / 1.5631 % ||T1||/||T2|| : 6.2450 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 | | 0.952013 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.035665 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060218 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.067627 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.031623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8825815402 24.0162653876 2 0.8827608874 24.0211456723 3 0.9420402868 25.6342201848 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.452409897069657 @@ 4 2 -198.452230549902367 @@ 4 3 -198.392951150511095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6410 % Double Excitation Contribution : 4.3590 % ||T1||/||T2|| : 4.6841 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 | | 0.673034 | | 7 6 | 1 1 | 55 | | 0.673186 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063697 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8818 % Double Excitation Contribution : 4.1182 % ||T1||/||T2|| : 4.8252 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 | | 0.671309 | | 7 6 | 1 1 | 55 | | -0.670917 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063038 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.063001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4683 % Double Excitation Contribution : 6.5317 % ||T1||/||T2|| : 3.7828 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 | | 0.668691 | | 3 2 | 1 1 | 17 | | 0.668567 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.097616 | | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.054230 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.097639 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.054238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193358 Printed all double excitations greater than 0.051114 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8652929890 23.5458199791 2 0.8832435487 24.0342795533 3 0.9365714857 25.4854065378 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.469698448246561 @@ 4 2 -198.451747888640000 @@ 4 3 -198.398419951579768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6597 % Double Excitation Contribution (+/-): 0.4429 % / 0.8973 % ||T1||/||T2|| : 8.5797 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 | | 0.255200 | | 3 2 | 1 1 | 17 | | 0.255199 | | 6 7 | 1 1 | 70 | | 0.651745 | | 7 6 | 1 1 | 55 | | 0.651740 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.026880 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.028454 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.026879 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.5310 % / 1.0648 % ||T1||/||T2|| : 7.8527 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 | | 0.679992 | | 7 6 | 1 1 | 55 | | -0.679978 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.030171 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.031949 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.030171 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.031949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2319 % Double Excitation Contribution (+/-): 1.0550 % / 1.7131 % ||T1||/||T2|| : 5.9268 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 | | 0.652255 | | 3 2 | 1 1 | 17 | | 0.652228 | | 6 7 | 1 1 | 70 | | -0.242634 | | 7 6 | 1 1 | 55 | | -0.242619 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.045852 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.045858 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.049924 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.049931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033275 ******************************************************************************* -------------------------- 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 0.6347578571 17.2726399312 2 0.7510174155 20.4362234423 3 0.8220813292 22.3699708996 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.700233580142282 @@ 5 2 -198.583974021762231 @@ 5 3 -198.512910108133127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5595 % Double Excitation Contribution : 3.4405 % ||T1||/||T2|| : 5.2977 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 | | 0.344348 | | 3 7 | 1 1 | 129 | | 0.344348 | | 5 1 | 1 2 | 29 | | 0.827625 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.045349 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.067719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4580 % Double Excitation Contribution : 4.5420 % ||T1||/||T2|| : 4.5844 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 | | 0.688520 | | 3 7 | 1 1 | 129 | | -0.688520 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.069027 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.069027 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.067522 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.067522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8318 % Double Excitation Contribution : 5.1682 % ||T1||/||T2|| : 4.2836 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 | | 0.575210 | | 3 7 | 1 1 | 129 | | 0.575210 | | 5 1 | 1 2 | 29 | | -0.460728 | | 5 1 | 2 2 | 30 | | 0.197136 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.074538 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.074538 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060712 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.049887 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.049887 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045467 ******************************************************************************* -------------------------- 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 0.4244260856 11.5492212853 2 0.7171227689 19.5139031891 3 0.7383409776 20.0912800202 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.910565351643697 @@ 5 2 -198.617868668433744 @@ 5 3 -198.596650459664289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.1461 % / 0.3898 % ||T1||/||T2|| : 13.6234 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 | | 0.944692 | | 5 1 | 2 2 | 30 | | 0.304848 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002980 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004360 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.008445 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007334 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005755 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004945 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006658 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003052 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003985 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003654 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.013295 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.006939 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.003913 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006095 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.004590 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006580 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003642 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006580 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003642 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.009699 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.006263 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003456 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003456 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007741 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.002982 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.003986 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.003783 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003170 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006658 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014314 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008717 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004749 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004803 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008380 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.005183 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005261 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.006619 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004061 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003322 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003594 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003144 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003279 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005261 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.006619 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004061 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003322 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003594 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003144 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003279 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003593 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003415 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004430 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005362 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003006 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003593 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003415 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004646 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003818 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003682 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003116 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003285 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003818 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003682 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003116 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003285 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003498 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006328 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003141 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003561 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003808 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004765 | | 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003299 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003884 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | -0.003246 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003102 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003851 | | 6 6 2 6 | 7 3 1 1 | 63 115 | (-) 16365 | 0.002983 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003335 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003178 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007136 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.009776 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003561 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003808 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004765 | | 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003299 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003884 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | -0.003246 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003102 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003851 | | 5 7 1 7 | 20 3 2 1 | 48 130 | (-) 18495 | 0.002983 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007136 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.009776 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003335 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003178 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003454 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003858 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.004356 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004982 | | 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003072 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.002974 | | 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003328 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005385 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006490 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003291 | | 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003109 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003454 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003858 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.004356 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004982 | | 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003072 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.002974 | | 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003328 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005385 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006490 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003291 | | 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.002928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5624 % Double Excitation Contribution (+/-): 0.6045 % / 0.8331 % ||T1||/||T2|| : 8.2800 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 | | 0.688792 | | 3 7 | 1 1 | 129 | | 0.688792 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.033664 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033664 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.030165 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.030165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3839 % Double Excitation Contribution (+/-): 0.5729 % / 1.0432 % ||T1||/||T2|| : 7.8023 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 | | -0.696701 | | 3 7 | 1 1 | 129 | | 0.696701 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.034194 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.034194 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.027527 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.027527 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.032267 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.032267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025425 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 82 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 0.4581257393 12.4662355090 2 0.6446510797 17.5418482122 3 0.8304842405 22.5986257494 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.876865697973471 @@ 6 2 -198.690340357549957 @@ 6 3 -198.504507196762148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1646 % Double Excitation Contribution : 4.8354 % ||T1||/||T2|| : 4.4363 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 | | 0.941417 | | 5 2 | 2 1 | 32 | | 0.244952 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.124554 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.068547 | | 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.046017 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.051748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2630 % Double Excitation Contribution : 4.7370 % ||T1||/||T2|| : 4.4845 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 | | 0.964105 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.057931 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.095057 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.054417 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050834 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4537 % Double Excitation Contribution : 4.5463 % ||T1||/||T2|| : 4.5821 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 | | 0.951394 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.056006 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.089030 | | 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.048004 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.049741 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042644 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 82 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 0.4165375578 11.3345635225 2 0.6319982072 17.1975460361 3 0.8265215626 22.4907957976 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.918453879517159 @@ 6 2 -198.702993230093284 @@ 6 3 -198.508469874697568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.2955 % / 0.9773 % ||T1||/||T2|| : 8.8072 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 | | 0.953824 | | 5 2 | 2 1 | 32 | | 0.264588 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.050843 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.031343 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.025212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.6113 % / 1.0788 % ||T1||/||T2|| : 7.6269 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 | | 0.978178 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.028563 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.047172 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3602 % Double Excitation Contribution (+/-): 0.5631 % / 1.0767 % ||T1||/||T2|| : 7.7448 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 | | 0.958018 | | 5 2 | 2 1 | 32 | | 0.217470 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.027543 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.043839 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.044224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025611 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 90 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 0.4581257393 12.4662355090 2 0.6446510797 17.5418482122 3 0.8304842405 22.5986257494 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.876865697973471 @@ 7 2 -198.690340357549928 @@ 7 3 -198.504507196762120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1646 % Double Excitation Contribution : 4.8354 % ||T1||/||T2|| : 4.4363 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 | | 0.941417 | | 5 3 | 2 1 | 40 | | 0.244952 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.124554 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.068547 | | 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.046017 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.051748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2630 % Double Excitation Contribution : 4.7370 % ||T1||/||T2|| : 4.4845 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 | | 0.964105 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.057931 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.095057 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.054417 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050834 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4537 % Double Excitation Contribution : 4.5463 % ||T1||/||T2|| : 4.5821 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 | | 0.951394 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.056006 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.089030 | | 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.048004 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.049741 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042644 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 90 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 0.4165375578 11.3345635225 2 0.6319982072 17.1975460361 3 0.8265215626 22.4907957976 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.918453879517159 @@ 7 2 -198.702993230093256 @@ 7 3 -198.508469874697539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.2955 % / 0.9773 % ||T1||/||T2|| : 8.8072 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 | | 0.953824 | | 5 3 | 2 1 | 40 | | 0.264588 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.050843 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.031343 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.025212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.6113 % / 1.0788 % ||T1||/||T2|| : 7.6269 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 | | 0.978178 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.028563 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.047172 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3602 % Double Excitation Contribution (+/-): 0.5631 % / 1.0767 % ||T1||/||T2|| : 7.7448 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 | | 0.958018 | | 5 3 | 2 1 | 40 | | 0.217470 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.027543 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.043839 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.044224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025611 ******************************************************************************* -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7510186645 20.4362574277 2 0.7530864527 20.4925248088 3 1.0733416915 29.2071131573 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.583972772821340 @@ 8 2 -198.581904984551215 @@ 8 3 -198.261649745744307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4582 % Double Excitation Contribution : 4.5418 % ||T1||/||T2|| : 4.5845 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 | | 0.688555 | | 3 6 | 1 1 | 55 | | 0.688484 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.069019 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.069027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6084 % Double Excitation Contribution : 4.3916 % ||T1||/||T2|| : 4.6659 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 | | -0.688833 | | 3 6 | 1 1 | 55 | | 0.688847 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.069062 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.069060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7112 % Double Excitation Contribution : 6.2888 % ||T1||/||T2|| : 3.8602 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 | | 0.682913 | | 7 2 | 1 1 | 17 | | 0.682934 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.053561 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.053561 | | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.094623 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.094619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050155 ******************************************************************************* -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7383432846 20.0913427948 2 0.7534125616 20.5013986831 3 1.0660393122 29.0084053069 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.596648152738680 @@ 8 2 -198.581578875661819 @@ 8 3 -198.268952125102771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3839 % Double Excitation Contribution (+/-): 0.5729 % / 1.0432 % ||T1||/||T2|| : 7.8025 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 | | 0.696725 | | 3 6 | 1 1 | 55 | | 0.696678 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.034191 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.034193 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032264 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2567 % Double Excitation Contribution (+/-): 0.6116 % / 1.1316 % ||T1||/||T2|| : 7.5076 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 | | -0.698321 | | 3 6 | 1 1 | 55 | | 0.698339 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.035016 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.035015 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033045 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.033044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4831 % Double Excitation Contribution (+/-): 0.9332 % / 1.5837 % ||T1||/||T2|| : 6.2235 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 | | 0.695177 | | 7 2 | 1 1 | 17 | | 0.695195 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.044217 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.048235 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.044215 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.048233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031729 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 : -199.3349914372911655 Iter. 1: Coupled cluster CCSD energy : -199.3208527331226207 Iter. 2: Coupled cluster CCSD energy : -199.3284963500866809 Iter. 3: Coupled cluster CCSD energy : -199.3299403626638195 Iter. 4: Coupled cluster CCSD energy : -199.3300013327722695 Iter. 5: Coupled cluster CCSD energy : -199.3300261554234964 Iter. 6: Coupled cluster CCSD energy : -199.3300154294766457 Iter. 7: Coupled cluster CCSD energy : -199.3300126680836399 Iter. 8: Coupled cluster CCSD energy : -199.3300124086591438 Iter. 9: Coupled cluster CCSD energy : -199.3300120595802412 Iter. 10: Coupled cluster CCSD energy : -199.3300120326321405 Iter. 11: Coupled cluster CCSD energy : -199.3300119952481566 Iter. 12: Coupled cluster CCSD energy : -199.3300119916758888 CCSD energy converged to within 0.10D-07 is -199.330011991676 Final 2-norm of the CC vector function: 1.13718701D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7711611627 Total RSTAR energy: -199.3349914373 Total CCSD energy: -199.3300119917 +--------------------------------------------+ ! 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 0.7175611834 19.5258330562 2 0.7267469955 19.7757917179 3 0.8911299397 24.2488791694 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.612450808254465 @@ 1 2 -198.603264996180201 @@ 1 3 -198.438882052004658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1432 % Double Excitation Contribution : 98.8568 % ||T1||/||T2|| : 0.1075 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 | | -0.070784 | | 7 7 | 1 1 | 128 | | 0.070784 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.568192 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.294170 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.568192 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.294170 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.243230 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.243230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.021384 Printed all double excitations greater than 0.198853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5446 % Double Excitation Contribution : 97.4554 % ||T1||/||T2|| : 0.1616 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 | | -0.114970 | | 6 6 | 1 1 | 113 | | 0.067456 | | 7 7 | 1 1 | 128 | | 0.067456 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558788 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.287234 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.558788 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.287234 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.251960 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.251960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.031903 Printed all double excitations greater than 0.197439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1729 % Double Excitation Contribution : 3.8271 % ||T1||/||T2|| : 5.0130 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 | | 0.253038 | | 3 3 | 1 1 | 70 | | -0.253038 | | 6 6 | 1 1 | 113 | | 0.643945 | | 7 7 | 1 1 | 128 | | -0.643945 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.046087 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.046087 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.055037 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.055037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039126 -------------------------- 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 0.8326157522 22.6566271337 2 0.8703951787 23.6846576229 3 0.8991488099 24.4670837268 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.497396239427076 @@ 1 2 -198.459616812947615 @@ 1 3 -198.430863181824350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0065 % Double Excitation Contribution (+/-): 0.3870 % / 0.6066 % ||T1||/||T2|| : 9.9825 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 | | 0.266168 | | 2 2 | 1 1 | 55 | | 0.354523 | | 3 3 | 1 1 | 70 | | 0.354523 | | 6 6 | 1 1 | 113 | | 0.559122 | | 7 7 | 1 1 | 128 | | 0.559122 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019978 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023144 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8555 % Double Excitation Contribution (+/-): 0.2856 % / 0.8589 % ||T1||/||T2|| : 9.2937 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 | | -0.320325 | | 3 3 | 1 1 | 70 | | 0.320325 | | 6 6 | 1 1 | 113 | | -0.622661 | | 7 7 | 1 1 | 128 | | 0.622661 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026578 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.025460 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.025460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8098 % Double Excitation Contribution (+/-): 0.2807 % / 0.9095 % ||T1||/||T2|| : 9.1114 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 | | 0.917317 | | 5 5 | 1 1 | 85 | | -0.258732 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025409 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.029372 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021820 ******************************************************************************* -------------------------- 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 0.2636242929 7.1735819222 2 0.7400470768 20.1377053415 3 0.8566759383 23.3113380997 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.066387698737685 @@ 2 2 -198.589964914831427 @@ 2 3 -198.473336053403955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5312 % Double Excitation Contribution : 4.4688 % ||T1||/||T2|| : 4.6236 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 | | 0.940112 | | 5 6 | 2 1 | 82 | | 0.256592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.122126 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.061068 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.044989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2544 % Double Excitation Contribution : 4.7456 % ||T1||/||T2|| : 4.4802 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 | | -0.243071 | | 5 6 | 2 1 | 82 | | 0.925502 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.049907 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.076717 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.060758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1446 % Double Excitation Contribution : 6.8554 % ||T1||/||T2|| : 3.6861 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 | | 0.944301 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.152671 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.080321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193023 Printed all double excitations greater than 0.052366 ******************************************************************************* -------------------------- 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 0.2101916779 5.7196065040 2 0.7229195526 19.6716416998 3 0.8375752044 22.7915806927 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.119820313813875 @@ 2 2 -198.607092439033835 @@ 2 3 -198.492436787236159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2149 % / 0.9722 % ||T1||/||T2|| : 9.1235 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 | | 0.949812 | | 5 6 | 2 1 | 82 | | 0.280892 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.048695 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.028124 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.026753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5058 % Double Excitation Contribution (+/-): 0.3945 % / 1.0997 % ||T1||/||T2|| : 8.1194 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 | | -0.267912 | | 5 6 | 1 1 | 81 | | -0.261481 | | 5 6 | 2 1 | 82 | | 0.910083 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036961 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6028 % Double Excitation Contribution (+/-): 0.6818 % / 1.7153 % ||T1||/||T2|| : 6.3809 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 | | 0.929382 | | 5 6 | 2 1 | 82 | | 0.235879 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.052321 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.078780 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.041541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030966 ******************************************************************************* -------------------------- 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 0.2636242929 7.1735819222 2 0.7400470768 20.1377053415 3 0.8566759383 23.3113380997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.066387698737685 @@ 3 2 -198.589964914831398 @@ 3 3 -198.473336053403926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5312 % Double Excitation Contribution : 4.4688 % ||T1||/||T2|| : 4.6236 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 | | 0.940112 | | 5 7 | 2 1 | 90 | | 0.256592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.122126 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.061068 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.044989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2544 % Double Excitation Contribution : 4.7456 % ||T1||/||T2|| : 4.4802 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 | | -0.243071 | | 5 7 | 2 1 | 90 | | 0.925502 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.049907 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.076717 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.060758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1446 % Double Excitation Contribution : 6.8554 % ||T1||/||T2|| : 3.6861 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 | | 0.944301 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.152671 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.080321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193023 Printed all double excitations greater than 0.052366 ******************************************************************************* -------------------------- 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 0.2101916779 5.7196065040 2 0.7229195526 19.6716416998 3 0.8375752044 22.7915806927 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.119820313813875 @@ 3 2 -198.607092439033835 @@ 3 3 -198.492436787236159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2149 % / 0.9722 % ||T1||/||T2|| : 9.1235 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 | | 0.949812 | | 5 7 | 2 1 | 90 | | 0.280892 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.048695 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.028124 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.026753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5058 % Double Excitation Contribution (+/-): 0.3945 % / 1.0997 % ||T1||/||T2|| : 8.1194 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 | | -0.267912 | | 5 7 | 1 1 | 89 | | -0.261481 | | 5 7 | 2 1 | 90 | | 0.910083 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036961 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6028 % Double Excitation Contribution (+/-): 0.6818 % / 1.7153 % ||T1||/||T2|| : 6.3809 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 | | 0.929382 | | 5 7 | 2 1 | 90 | | 0.235879 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.052321 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.078780 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.041541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030966 ******************************************************************************* -------------------------- 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 0.7175612231 19.5258341365 2 0.8909316691 24.2434839517 3 0.8911299655 24.2488798715 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.612450768555874 @@ 4 2 -198.439080322611488 @@ 4 3 -198.438882026202492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6475 % Double Excitation Contribution : 99.3525 % ||T1||/||T2|| : 0.0807 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 | | -0.053273 | | 7 6 | 1 1 | 55 | | -0.053273 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855269 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.221397 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.221397 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.366123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.016094 Printed all double excitations greater than 0.199351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2851 % Double Excitation Contribution : 3.7149 % ||T1||/||T2|| : 5.0910 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 | | 0.252641 | | 3 2 | 1 1 | 17 | | -0.252641 | | 6 7 | 1 1 | 70 | | 0.644207 | | 7 6 | 1 1 | 55 | | -0.644207 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.055050 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.055050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6251 % Double Excitation Contribution : 4.3749 % ||T1||/||T2|| : 4.6752 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 | | 0.252300 | | 3 2 | 1 1 | 17 | | 0.252299 | | 6 7 | 1 1 | 70 | | 0.642115 | | 7 6 | 1 1 | 55 | | 0.642115 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.049329 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.054881 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.054881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041832 ******************************************************************************* -------------------------- 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 0.6983072068 19.0019057020 2 0.8703974397 23.6847191462 3 0.8912789904 24.2529350465 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.631704784831555 @@ 4 2 -198.459614552007196 @@ 4 3 -198.438733001259749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2008 % Double Excitation Contribution (+/-): 0.2176 % / 97.5816 % ||T1||/||T2|| : 0.1500 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 | | -0.099091 | | 7 6 | 1 1 | 55 | | 0.099091 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.865713 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.223630 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.223630 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.316624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.029670 Printed all double excitations greater than 0.197787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2857 % / 0.8587 % ||T1||/||T2|| : 9.2942 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 | | 0.320316 | | 3 2 | 1 1 | 17 | | 0.320316 | | 6 7 | 1 1 | 70 | | 0.622665 | | 7 6 | 1 1 | 55 | | 0.622665 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.025452 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.3091 % / 1.0575 % ||T1||/||T2|| : 8.4956 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 | | 0.265692 | | 3 2 | 1 1 | 17 | | -0.265692 | | 6 7 | 1 1 | 70 | | 0.648042 | | 7 6 | 1 1 | 55 | | -0.648042 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.027532 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.027532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023380 ******************************************************************************* -------------------------- 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 0.6346384938 17.2693918889 2 0.7611936884 20.7131339131 3 0.8396223482 22.8472863070 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.695373497888113 @@ 5 2 -198.568818303280665 @@ 5 3 -198.490389643517858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8279 % Double Excitation Contribution : 4.1721 % ||T1||/||T2|| : 4.7925 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 | | 0.324806 | | 3 7 | 1 1 | 129 | | 0.324806 | | 5 1 | 1 2 | 29 | | 0.836467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.051183 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.089205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7306 % Double Excitation Contribution : 4.2694 % ||T1||/||T2|| : 4.7352 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 | | 0.687890 | | 3 7 | 1 1 | 129 | | -0.687890 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.066023 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.066023 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060079 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0763 % Double Excitation Contribution : 4.9237 % ||T1||/||T2|| : 4.3943 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 | | 0.586215 | | 3 7 | 1 1 | 129 | | 0.586215 | | 5 1 | 1 2 | 29 | | -0.425362 | | 5 1 | 2 2 | 30 | | 0.222122 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.069972 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.069972 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.055789 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051557 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.051557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044379 ******************************************************************************* -------------------------- 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 0.4124758785 11.2240396062 2 0.7219852009 19.6462166952 3 0.7451150726 20.2756125213 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.917536113213629 @@ 5 2 -198.608026790789268 @@ 5 3 -198.584896919071554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3773 % Double Excitation Contribution (+/-): 0.1317 % / 0.4911 % ||T1||/||T2|| : 12.6328 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 | | 0.942263 | | 5 1 | 2 2 | 30 | | 0.309821 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003276 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007144 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009328 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009145 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006038 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005045 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007038 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.003757 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004109 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003186 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004351 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.011964 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005294 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004512 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004512 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.003906 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005788 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003853 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006193 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003755 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006193 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003755 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.011612 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008514 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003572 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003501 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003501 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009543 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004178 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004655 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004141 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003363 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007038 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012461 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007067 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003845 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005982 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008371 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.005979 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003853 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005204 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.006733 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004323 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003249 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003766 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003374 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003853 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005204 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.006733 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004323 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003249 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003766 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003374 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003940 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003198 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003947 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004014 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004999 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003204 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003940 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003198 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003947 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006930 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003644 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004056 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003450 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003317 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003644 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004056 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003450 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003317 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003543 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006637 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003166 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003591 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003183 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004641 | | 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003296 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003587 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003687 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003658 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007298 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011016 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003634 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003591 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003183 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004641 | | 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003296 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003587 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003687 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007298 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011016 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003634 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003658 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007014 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.003959 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.003642 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003726 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003208 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008249 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003503 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004448 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003690 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004891 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004478 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004862 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006911 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003903 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007014 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.003959 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.003642 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003726 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003208 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008249 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003503 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004448 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003690 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004891 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004478 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004862 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006911 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3757 % Double Excitation Contribution (+/-): 0.4441 % / 1.1801 % ||T1||/||T2|| : 7.7825 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 | | 0.684788 | | 3 7 | 1 1 | 129 | | 0.684788 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.033379 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033379 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.026339 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.040209 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.026339 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.040209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7631 % Double Excitation Contribution (+/-): 0.3950 % / 1.8419 % ||T1||/||T2|| : 6.6110 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 | | -0.692689 | | 3 7 | 1 1 | 129 | | 0.692689 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.033442 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033442 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.060772 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029912 ******************************************************************************* -------------------------- 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 0.4459572020 12.1351127653 2 0.6561974891 17.8560419941 3 0.8399955798 22.8574424570 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.884054789656915 @@ 6 2 -198.673814502554478 @@ 6 3 -198.490016411863195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4627 % Double Excitation Contribution : 8.5373 % ||T1||/||T2|| : 3.2731 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 | | 0.919791 | | 5 2 | 2 1 | 32 | | 0.252250 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.201421 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.066613 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.087707 | | 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.063096 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.191272 Printed all double excitations greater than 0.058437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6108 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 | | 0.962677 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054646 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.090327 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.045600 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.052853 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4016 % Double Excitation Contribution : 4.5984 % ||T1||/||T2|| : 4.5549 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 | | 0.943546 | | 5 2 | 2 1 | 32 | | 0.210939 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.047523 | | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.050962 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.079532 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.050403 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042888 ******************************************************************************* -------------------------- 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 0.4107271996 11.1764556342 2 0.6416743384 17.4608469596 3 0.8330609570 22.6687417709 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.919284792062655 @@ 6 2 -198.688337653287277 @@ 6 3 -198.496951034688323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2939 % Double Excitation Contribution (+/-): 0.2019 % / 1.5042 % ||T1||/||T2|| : 7.5903 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 | | 0.948686 | | 5 2 | 2 1 | 32 | | 0.274201 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.075905 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039512 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5507 % Double Excitation Contribution (+/-): 0.4196 % / 1.0297 % ||T1||/||T2|| : 8.2462 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 | | 0.975165 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027093 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045742 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.037525 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2928 % Double Excitation Contribution (+/-): 0.3907 % / 1.3166 % ||T1||/||T2|| : 7.5877 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 | | 0.948857 | | 5 2 | 2 1 | 32 | | 0.251559 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.037623 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.026261 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.039329 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.035996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026132 ******************************************************************************* -------------------------- 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 0.4459572020 12.1351127653 2 0.6561974891 17.8560419941 3 0.8399955798 22.8574424570 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.884054789656915 @@ 7 2 -198.673814502554478 @@ 7 3 -198.490016411863166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4627 % Double Excitation Contribution : 8.5373 % ||T1||/||T2|| : 3.2731 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 | | 0.919791 | | 5 3 | 2 1 | 40 | | 0.252250 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.201421 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.066613 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.087707 | | 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.063096 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.191272 Printed all double excitations greater than 0.058437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6108 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 | | 0.962677 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054646 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.090327 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.045600 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.052853 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4016 % Double Excitation Contribution : 4.5984 % ||T1||/||T2|| : 4.5549 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 | | 0.943546 | | 5 3 | 2 1 | 40 | | 0.210939 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.047523 | | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.050962 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.079532 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.050403 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042888 ******************************************************************************* -------------------------- 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 0.4107271996 11.1764556342 2 0.6416743384 17.4608469596 3 0.8330609570 22.6687417709 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.919284792062655 @@ 7 2 -198.688337653287277 @@ 7 3 -198.496951034688323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2939 % Double Excitation Contribution (+/-): 0.2019 % / 1.5042 % ||T1||/||T2|| : 7.5903 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 | | 0.948686 | | 5 3 | 2 1 | 40 | | 0.274201 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.075905 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039512 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5507 % Double Excitation Contribution (+/-): 0.4196 % / 1.0297 % ||T1||/||T2|| : 8.2462 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 | | 0.975165 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027093 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045742 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.037525 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2928 % Double Excitation Contribution (+/-): 0.3907 % / 1.3166 % ||T1||/||T2|| : 7.5877 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 | | 0.948857 | | 5 3 | 2 1 | 40 | | 0.251559 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.037623 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.026261 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.039329 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.035996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026132 ******************************************************************************* -------------------------- 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 0.7602192158 20.6866171645 2 0.7611938105 20.7131372359 3 0.7982874402 21.7225062451 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.569792775891585 @@ 8 2 -198.568818181171252 @@ 8 3 -198.531724551480949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6813 % Double Excitation Contribution : 11.3187 % ||T1||/||T2|| : 2.7991 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 | | -0.662323 | | 3 6 | 1 1 | 55 | | 0.662323 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.179841 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.179841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.188341 Printed all double excitations greater than 0.067287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7305 % Double Excitation Contribution : 4.2695 % ||T1||/||T2|| : 4.7352 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 | | 0.687890 | | 3 6 | 1 1 | 55 | | 0.687890 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.066023 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.066023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3037 % Double Excitation Contribution : 89.6963 % ||T1||/||T2|| : 0.3389 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 | | -0.221704 | | 3 6 | 1 1 | 55 | | 0.221704 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.627571 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.627571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.064199 Printed all double excitations greater than 0.189416 ******************************************************************************* -------------------------- 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 0.7451156214 20.2756274558 2 0.7633481617 20.7717601133 3 0.8004493557 21.7813349581 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.584896370236009 @@ 8 2 -198.566663830000294 @@ 8 3 -198.529562635991937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7631 % Double Excitation Contribution (+/-): 0.3950 % / 1.8419 % ||T1||/||T2|| : 6.6109 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 | | 0.692688 | | 3 6 | 1 1 | 55 | | 0.692688 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.033444 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.033444 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.060776 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.060776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.4142 % / 1.0597 % ||T1||/||T2|| : 8.1762 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 | | -0.697490 | | 3 6 | 1 1 | 55 | | 0.697490 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.033587 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.033587 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.027080 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.027080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9686 % Double Excitation Contribution (+/-): 0.1989 % / 83.8324 % ||T1||/||T2|| : 0.4359 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 | | 0.267680 | | 3 6 | 1 1 | 55 | | 0.267680 | | 6 3 | 1 1 | 32 | | 0.085975 | | 7 2 | 1 1 | 17 | | 0.085975 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.607561 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.607561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.079922 Printed all double excitations greater than 0.183337 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 : -199.3300119916758888 Iter. 1: Coupled cluster CC3 energy : -199.3486168867986805 Iter. 2: Coupled cluster CC3 energy : -199.3477032766792831 Iter. 3: Coupled cluster CC3 energy : -199.3483479236550693 Iter. 4: Coupled cluster CC3 energy : -199.3484036156151831 Iter. 5: Coupled cluster CC3 energy : -199.3483881254845187 Iter. 6: Coupled cluster CC3 energy : -199.3483861791808920 Iter. 7: Coupled cluster CC3 energy : -199.3483878960570621 Iter. 8: Coupled cluster CC3 energy : -199.3483867812351207 Iter. 9: Coupled cluster CC3 energy : -199.3483869542999685 Iter. 10: Coupled cluster CC3 energy : -199.3483868881889123 Iter. 11: Coupled cluster CC3 energy : -199.3483869180022907 Iter. 12: Coupled cluster CC3 energy : -199.3483869194423050 CC3 energy converged to within 0.10D-07 is -199.348386919442 Final 2-norm of the CC vector function: 1.10765710D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7711611627 Total RSTAR energy: -199.3300119917 Total CC3 energy: -199.3483869194 +--------------------------------------------+ ! 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= 0.891130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422890892 14.7564367594 2 0.5604731388 15.2512499186 3 0.8913668367 24.2553254666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.806097830231067 @@ 1 2 -198.787913780666400 @@ 1 3 -198.457020082701774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2938 % Double Excitation Contribution : 99.7062 % ||T1||/||T2|| : 0.0543 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 | | 0.011221 | | 3 3 | 1 1 | 70 | | -0.011221 | | 6 6 | 1 1 | 113 | | -0.033733 | | 6 6 | 2 1 | 114 | | -0.011249 | | 7 7 | 1 1 | 128 | | 0.033733 | | 7 7 | 2 1 | 129 | | 0.011249 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587996 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.301765 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587996 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.301765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.010842 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9707 % Double Excitation Contribution : 99.0293 % ||T1||/||T2|| : 0.0990 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 | | -0.078096 | | 6 6 | 1 1 | 113 | | 0.033800 | | 7 7 | 1 1 | 128 | | 0.033800 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574218 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.295182 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574218 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.295182 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.225201 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.225201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.019705 Printed all double excitations greater than 0.199027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0786 % Double Excitation Contribution : 4.9214 % ||T1||/||T2|| : 4.3954 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 | | 0.249423 | | 3 3 | 1 1 | 70 | | -0.249423 | | 6 6 | 1 1 | 113 | | 0.641045 | | 7 7 | 1 1 | 128 | | -0.641045 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.053924 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.053924 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.065357 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.065357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 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= 0.891367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542282 14.756234 2 0.560466 15.251066 3 0.891367 24.255338 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.457019635504196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2938 % Double Excitation Contribution : 99.7062 % ||T1||/||T2|| : 0.0543 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 | | 0.011222 | | 3 3 | 1 1 | 70 | | -0.011222 | | 6 6 | 1 1 | 113 | | -0.033732 | | 6 6 | 2 1 | 114 | | -0.011249 | | 7 7 | 1 1 | 128 | | 0.033732 | | 7 7 | 2 1 | 129 | | 0.011249 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587996 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.301765 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587996 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.301765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.010841 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9707 % Double Excitation Contribution : 99.0293 % ||T1||/||T2|| : 0.0990 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 | | -0.078096 | | 6 6 | 1 1 | 113 | | 0.033800 | | 7 7 | 1 1 | 128 | | 0.033800 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574218 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.295182 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574218 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.295182 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.225201 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.225201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.019705 Printed all double excitations greater than 0.199027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0786 % Double Excitation Contribution : 4.9214 % ||T1||/||T2|| : 4.3954 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 | | 0.249423 | | 3 3 | 1 1 | 70 | | -0.249423 | | 6 6 | 1 1 | 113 | | 0.641045 | | 7 7 | 1 1 | 128 | | -0.641045 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.053924 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.053924 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.065357 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.065357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 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= 0.560466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552515 15.034695 2 0.569810 15.505329 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= 0.569810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552248 15.027430 2 0.569565 15.498644 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= 0.569565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552255 15.027611 2 0.569571 15.498810 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.778816125188285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3160 % Double Excitation Contribution : 99.6840 % ||T1||/||T2|| : 0.0563 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 | | 0.011685 | | 3 3 | 1 1 | 70 | | -0.011685 | | 6 6 | 1 1 | 113 | | -0.035140 | | 6 6 | 2 1 | 114 | | -0.011355 | | 7 7 | 1 1 | 128 | | 0.035140 | | 7 7 | 2 1 | 129 | | 0.011355 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.584951 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.303272 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.584951 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.303272 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.204189 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.204189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.011242 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0035 % Double Excitation Contribution : 98.9965 % ||T1||/||T2|| : 0.1007 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 | | -0.078763 | | 6 6 | 1 1 | 113 | | 0.035091 | | 7 7 | 1 1 | 128 | | 0.035091 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.571716 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.296494 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.571716 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.296494 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.228629 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.228629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.020035 Printed all double excitations greater than 0.198994 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552751 15.041109 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552737 15.040745 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.795649679220617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3170 % Double Excitation Contribution : 99.6830 % ||T1||/||T2|| : 0.0564 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 | | 0.011701 | | 3 3 | 1 1 | 70 | | -0.011701 | | 6 6 | 1 1 | 113 | | -0.035206 | | 6 6 | 2 1 | 114 | | -0.011360 | | 7 7 | 1 1 | 128 | | 0.035206 | | 7 7 | 2 1 | 129 | | 0.011360 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.584810 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.303343 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.584810 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.303343 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.204420 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.204420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.011261 Printed all double excitations greater than 0.199683 -------------------------- 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= 0.899149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8345693903 22.7097883282 2 0.8716817417 23.7196667815 3 0.8966873365 24.4001036292 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.513817529182262 @@ 1 2 -198.476705177769531 @@ 1 3 -198.451699582959378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7038 % Double Excitation Contribution (+/-): 0.5084 % / 0.7878 % ||T1||/||T2|| : 8.7263 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 | | 0.276187 | | 2 2 | 1 1 | 55 | | 0.356082 | | 3 3 | 1 1 | 70 | | 0.356082 | | 6 6 | 1 1 | 113 | | 0.553938 | | 7 7 | 1 1 | 128 | | 0.553938 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024436 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026735 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.3657 % / 1.1253 % ||T1||/||T2|| : 8.1281 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 | | -0.322787 | | 3 3 | 1 1 | 70 | | 0.322787 | | 6 6 | 1 1 | 113 | | -0.619912 | | 7 7 | 1 1 | 128 | | 0.619912 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032464 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029849 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution (+/-): 0.3595 % / 1.2099 % ||T1||/||T2|| : 7.9196 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 | | 0.911376 | | 5 5 | 1 1 | 85 | | -0.269093 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025485 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025485 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028994 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.035118 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.027252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 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= 0.896687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834563 22.709611 2 0.871674 23.719459 3 0.896684 24.400019 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 -198.451702709880379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7038 % Double Excitation Contribution (+/-): 0.5084 % / 0.7878 % ||T1||/||T2|| : 8.7263 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 | | 0.276176 | | 2 2 | 1 1 | 55 | | 0.356083 | | 3 3 | 1 1 | 70 | | 0.356083 | | 6 6 | 1 1 | 113 | | 0.553940 | | 7 7 | 1 1 | 128 | | 0.553940 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024436 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026735 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.3657 % / 1.1253 % ||T1||/||T2|| : 8.1281 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 | | -0.322787 | | 3 3 | 1 1 | 70 | | 0.322787 | | 6 6 | 1 1 | 113 | | -0.619912 | | 7 7 | 1 1 | 128 | | 0.619912 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032464 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029849 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution (+/-): 0.3595 % / 1.2099 % ||T1||/||T2|| : 7.9196 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 | | 0.911379 | | 5 5 | 1 1 | 85 | | -0.269092 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025485 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025485 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028994 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.035118 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.027252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 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= 0.871674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834539 22.708967 2 0.871653 23.718898 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.476733430191160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7058 % Double Excitation Contribution (+/-): 0.5074 % / 0.7868 % ||T1||/||T2|| : 8.7330 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 | | 0.276167 | | 2 2 | 1 1 | 55 | | 0.356072 | | 3 3 | 1 1 | 70 | | 0.356072 | | 6 6 | 1 1 | 113 | | 0.553961 | | 7 7 | 1 1 | 128 | | 0.553961 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024400 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026713 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5114 % Double Excitation Contribution (+/-): 0.3650 % / 1.1235 % ||T1||/||T2|| : 8.1350 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 | | -0.322764 | | 3 3 | 1 1 | 70 | | 0.322764 | | 6 6 | 1 1 | 113 | | -0.619935 | | 7 7 | 1 1 | 128 | | 0.619935 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032420 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029823 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024402 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.834539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834497 22.707807 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.513890329956098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7095 % Double Excitation Contribution (+/-): 0.5056 % / 0.7849 % ||T1||/||T2|| : 8.7457 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 | | 0.276092 | | 2 2 | 1 1 | 55 | | 0.356081 | | 3 3 | 1 1 | 70 | | 0.356081 | | 6 6 | 1 1 | 113 | | 0.553992 | | 7 7 | 1 1 | 128 | | 0.553992 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024330 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026669 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022720 ******************************************************************************* -------------------------- 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= 0.856676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611275535 7.1056421860 2 0.7382785578 20.0895814901 3 0.8511519416 23.1610225044 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.087259365944476 @@ 2 2 -198.610108361650219 @@ 2 3 -198.497234977826764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3009 % Double Excitation Contribution : 5.6991 % ||T1||/||T2|| : 4.0678 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 | | 0.933391 | | 5 6 | 2 1 | 82 | | 0.257361 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147177 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071031 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3364 % Double Excitation Contribution : 6.6636 % ||T1||/||T2|| : 3.7426 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 | | -0.245873 | | 5 6 | 2 1 | 82 | | 0.915915 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053845 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067823 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091996 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069547 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193222 Printed all double excitations greater than 0.051628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3379 % Double Excitation Contribution : 10.6621 % ||T1||/||T2|| : 2.8947 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 | | 0.929623 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.069537 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.207650 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.099787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189037 Printed all double excitations greater than 0.065306 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= 0.851152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261135 7.105839 2 0.738278 20.089566 3 0.851153 23.161055 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.497233787913274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3010 % Double Excitation Contribution : 5.6990 % ||T1||/||T2|| : 4.0678 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 | | 0.933394 | | 5 6 | 2 1 | 82 | | 0.257352 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147175 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071030 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3398 % Double Excitation Contribution : 6.6602 % ||T1||/||T2|| : 3.7436 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 | | -0.245858 | | 5 6 | 2 1 | 82 | | 0.915936 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053824 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067799 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091974 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069537 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3438 % Double Excitation Contribution : 10.6562 % ||T1||/||T2|| : 2.8955 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 | | 0.929651 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.069523 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.207590 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.099768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189044 Printed all double excitations greater than 0.065288 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= 0.738278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261313 7.110697 2 0.738240 20.088541 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.610146602215622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3314 % Double Excitation Contribution : 5.6686 % ||T1||/||T2|| : 4.0794 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 | | 0.933601 | | 5 6 | 2 1 | 82 | | 0.257191 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.146605 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.070834 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4157 % Double Excitation Contribution : 6.5843 % ||T1||/||T2|| : 3.7667 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 | | -0.245551 | | 5 6 | 2 1 | 82 | | 0.916449 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053131 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067052 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091559 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069336 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193304 Printed all double excitations greater than 0.051320 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262008 7.129603 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262007 7.129582 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.086379592310209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4384 % Double Excitation Contribution : 5.5616 % ||T1||/||T2|| : 4.1208 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 | | 0.934331 | | 5 6 | 2 1 | 82 | | 0.256626 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.144570 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.070115 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048143 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.047366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047166 ******************************************************************************* -------------------------- 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= 0.837575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089384781 5.6855052026 2 0.7217334549 19.6393663378 3 0.8327139996 22.6593005812 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.139448441387032 @@ 2 2 -198.626653464565010 @@ 2 3 -198.515672919803393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5186 % Double Excitation Contribution (+/-): 0.2502 % / 1.2312 % ||T1||/||T2|| : 8.1550 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 | | 0.947582 | | 5 6 | 2 1 | 82 | | 0.283243 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058803 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032487 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8703 % Double Excitation Contribution (+/-): 0.5639 % / 1.5658 % ||T1||/||T2|| : 6.7791 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 | | -0.262209 | | 5 6 | 1 1 | 81 | | -0.267280 | | 5 6 | 2 1 | 82 | | 0.906471 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.044115 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1974 % Double Excitation Contribution (+/-): 1.0470 % / 2.7556 % ||T1||/||T2|| : 5.0297 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 | | 0.930157 | | 5 6 | 2 1 | 82 | | 0.213657 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068953 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.108498 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.039001 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= 0.832714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208938 5.685493 2 0.721716 19.638891 3 0.832712 22.659258 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.515674489309959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5186 % Double Excitation Contribution (+/-): 0.2502 % / 1.2312 % ||T1||/||T2|| : 8.1550 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 | | 0.947585 | | 5 6 | 2 1 | 82 | | 0.283232 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058803 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032488 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8705 % Double Excitation Contribution (+/-): 0.5638 % / 1.5657 % ||T1||/||T2|| : 6.7793 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 | | -0.262207 | | 5 6 | 1 1 | 81 | | -0.267257 | | 5 6 | 2 1 | 82 | | 0.906479 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.044110 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1993 % Double Excitation Contribution (+/-): 1.0465 % / 2.7542 % ||T1||/||T2|| : 5.0310 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 | | 0.930162 | | 5 6 | 2 1 | 82 | | 0.213687 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068936 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.108470 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038991 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= 0.721716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209098 5.689839 2 0.721683 19.638006 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.626703439916639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.2492 % / 1.2246 % ||T1||/||T2|| : 8.1762 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 | | 0.947683 | | 5 6 | 2 1 | 82 | | 0.283040 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058581 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032407 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8956 % Double Excitation Contribution (+/-): 0.5569 % / 1.5475 % ||T1||/||T2|| : 6.8205 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 | | -0.262040 | | 5 6 | 1 1 | 81 | | -0.266878 | | 5 6 | 2 1 | 82 | | 0.906786 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.043867 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029013 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209765 5.707991 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209765 5.707990 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 -199.138622132309081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5558 % Double Excitation Contribution (+/-): 0.2459 % / 1.1984 % ||T1||/||T2|| : 8.2608 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 | | 0.948059 | | 5 6 | 2 1 | 82 | | 0.282314 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.057636 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032065 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024035 ******************************************************************************* -------------------------- 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= 0.856676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611275535 7.1056421860 2 0.7382785578 20.0895814901 3 0.8511519416 23.1610225044 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.087259365944448 @@ 3 2 -198.610108361650219 @@ 3 3 -198.497234977826707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3009 % Double Excitation Contribution : 5.6991 % ||T1||/||T2|| : 4.0678 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 | | 0.933391 | | 5 7 | 2 1 | 90 | | 0.257361 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147177 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071031 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3364 % Double Excitation Contribution : 6.6636 % ||T1||/||T2|| : 3.7426 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 | | -0.245873 | | 5 7 | 2 1 | 90 | | 0.915915 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053845 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067823 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091996 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069547 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193222 Printed all double excitations greater than 0.051628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3379 % Double Excitation Contribution : 10.6621 % ||T1||/||T2|| : 2.8947 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 | | 0.929623 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.069537 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.207650 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.099787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189037 Printed all double excitations greater than 0.065306 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= 0.851152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261135 7.105839 2 0.738278 20.089566 3 0.851153 23.161055 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.497233787913217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3010 % Double Excitation Contribution : 5.6990 % ||T1||/||T2|| : 4.0678 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 | | 0.933394 | | 5 7 | 2 1 | 90 | | 0.257352 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147175 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071030 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3398 % Double Excitation Contribution : 6.6602 % ||T1||/||T2|| : 3.7436 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 | | -0.245858 | | 5 7 | 2 1 | 90 | | 0.915936 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053824 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067799 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091974 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069537 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3438 % Double Excitation Contribution : 10.6562 % ||T1||/||T2|| : 2.8955 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 | | 0.929651 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.069523 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.207590 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.099768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189044 Printed all double excitations greater than 0.065288 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= 0.738278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261313 7.110697 2 0.738240 20.088541 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.610146602215593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3314 % Double Excitation Contribution : 5.6686 % ||T1||/||T2|| : 4.0794 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 | | 0.933601 | | 5 7 | 2 1 | 90 | | 0.257191 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.146605 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.070834 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4157 % Double Excitation Contribution : 6.5843 % ||T1||/||T2|| : 3.7667 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 | | -0.245551 | | 5 7 | 2 1 | 90 | | 0.916449 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053131 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067052 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091559 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069336 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193304 Printed all double excitations greater than 0.051320 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262008 7.129603 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262007 7.129582 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.086379592310209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4384 % Double Excitation Contribution : 5.5616 % ||T1||/||T2|| : 4.1208 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 | | 0.934331 | | 5 7 | 2 1 | 90 | | 0.256626 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.144570 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.070115 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048143 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.047366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047166 ******************************************************************************* -------------------------- 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= 0.837575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089384781 5.6855052026 2 0.7217334549 19.6393663378 3 0.8327139996 22.6593005812 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.139448441387032 @@ 3 2 -198.626653464565010 @@ 3 3 -198.515672919803364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5186 % Double Excitation Contribution (+/-): 0.2502 % / 1.2312 % ||T1||/||T2|| : 8.1550 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 | | 0.947582 | | 5 7 | 2 1 | 90 | | 0.283243 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058803 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032487 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8703 % Double Excitation Contribution (+/-): 0.5639 % / 1.5658 % ||T1||/||T2|| : 6.7791 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 | | -0.262209 | | 5 7 | 1 1 | 89 | | -0.267280 | | 5 7 | 2 1 | 90 | | 0.906471 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.044115 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1974 % Double Excitation Contribution (+/-): 1.0470 % / 2.7556 % ||T1||/||T2|| : 5.0297 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 | | 0.930157 | | 5 7 | 2 1 | 90 | | 0.213657 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068953 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.108498 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.039001 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= 0.832714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208938 5.685493 2 0.721716 19.638891 3 0.832712 22.659258 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.515674489309902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5186 % Double Excitation Contribution (+/-): 0.2502 % / 1.2312 % ||T1||/||T2|| : 8.1550 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 | | 0.947585 | | 5 7 | 2 1 | 90 | | 0.283232 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058803 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032488 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8705 % Double Excitation Contribution (+/-): 0.5638 % / 1.5657 % ||T1||/||T2|| : 6.7793 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 | | -0.262207 | | 5 7 | 1 1 | 89 | | -0.267257 | | 5 7 | 2 1 | 90 | | 0.906479 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.044110 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1993 % Double Excitation Contribution (+/-): 1.0465 % / 2.7542 % ||T1||/||T2|| : 5.0310 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 | | 0.930162 | | 5 7 | 2 1 | 90 | | 0.213687 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068936 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.108470 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038991 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= 0.721716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209098 5.689839 2 0.721683 19.638006 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.626703439916611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.2492 % / 1.2246 % ||T1||/||T2|| : 8.1762 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 | | 0.947683 | | 5 7 | 2 1 | 90 | | 0.283040 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058581 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032407 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8956 % Double Excitation Contribution (+/-): 0.5569 % / 1.5475 % ||T1||/||T2|| : 6.8205 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 | | -0.262040 | | 5 7 | 1 1 | 89 | | -0.266878 | | 5 7 | 2 1 | 90 | | 0.906786 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.043867 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029013 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209765 5.707991 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209765 5.707990 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 -199.138622132309081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5558 % Double Excitation Contribution (+/-): 0.2459 % / 1.1984 % ||T1||/||T2|| : 8.2608 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 | | 0.948059 | | 5 7 | 2 1 | 90 | | 0.282314 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.057636 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032065 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024035 ******************************************************************************* -------------------------- 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= 0.891130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422888434 14.7564300704 2 0.8913673580 24.2553396509 3 0.8919730304 24.2718208362 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.806098076047022 @@ 4 2 -198.457019561437249 @@ 4 3 -198.456413889001851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1658 % Double Excitation Contribution : 99.8342 % ||T1||/||T2|| : 0.0408 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 | | 0.008429 | | 3 2 | 1 1 | 17 | | 0.008429 | | 6 7 | 1 1 | 70 | | -0.025337 | | 6 7 | 2 1 | 71 | | -0.008450 | | 7 6 | 1 1 | 55 | | -0.025337 | | 7 6 | 2 1 | 56 | | -0.008450 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008143 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4540 % Double Excitation Contribution : 5.5460 % ||T1||/||T2|| : 4.1269 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 | | 0.248627 | | 3 2 | 1 1 | 17 | | 0.248627 | | 6 7 | 1 1 | 70 | | 0.638927 | | 7 6 | 1 1 | 55 | | 0.638927 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194375 Printed all double excitations greater than 0.047100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1894 % Double Excitation Contribution : 4.8106 % ||T1||/||T2|| : 4.4483 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 | | 0.250038 | | 3 2 | 1 1 | 17 | | -0.250038 | | 6 7 | 1 1 | 70 | | 0.640920 | | 7 6 | 1 1 | 55 | | -0.640920 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065273 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.065273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043866 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= 0.891973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542261 14.755660 2 0.891369 24.255374 3 0.891975 24.271862 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.456412367904363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1658 % Double Excitation Contribution : 99.8342 % ||T1||/||T2|| : 0.0407 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 | | 0.008430 | | 3 2 | 1 1 | 17 | | 0.008430 | | 6 7 | 1 1 | 70 | | -0.025335 | | 6 7 | 2 1 | 71 | | -0.008450 | | 7 6 | 1 1 | 55 | | -0.025335 | | 7 6 | 2 1 | 56 | | -0.008450 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008143 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4540 % Double Excitation Contribution : 5.5460 % ||T1||/||T2|| : 4.1269 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 | | 0.248627 | | 3 2 | 1 1 | 17 | | 0.248627 | | 6 7 | 1 1 | 70 | | 0.638927 | | 7 6 | 1 1 | 55 | | 0.638927 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194375 Printed all double excitations greater than 0.047100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1894 % Double Excitation Contribution : 4.8106 % ||T1||/||T2|| : 4.4483 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 | | 0.250038 | | 3 2 | 1 1 | 17 | | -0.250038 | | 6 7 | 1 1 | 70 | | 0.640920 | | 7 6 | 1 1 | 55 | | -0.640920 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065273 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.065273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043866 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= 0.891369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542281 14.756212 2 0.891368 24.255349 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.457019201677412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1658 % Double Excitation Contribution : 99.8342 % ||T1||/||T2|| : 0.0407 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 | | 0.008429 | | 3 2 | 1 1 | 17 | | 0.008429 | | 6 7 | 1 1 | 70 | | -0.025336 | | 6 7 | 2 1 | 71 | | -0.008450 | | 7 6 | 1 1 | 55 | | -0.025336 | | 7 6 | 2 1 | 56 | | -0.008450 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008143 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4540 % Double Excitation Contribution : 5.5460 % ||T1||/||T2|| : 4.1269 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 | | 0.248627 | | 3 2 | 1 1 | 17 | | 0.248627 | | 6 7 | 1 1 | 70 | | 0.638927 | | 7 6 | 1 1 | 55 | | 0.638927 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194375 Printed all double excitations greater than 0.047100 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553034 15.048817 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552728 15.040505 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552737 15.040742 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.795649803223597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1792 % Double Excitation Contribution : 99.8208 % ||T1||/||T2|| : 0.0424 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 | | 0.008802 | | 3 2 | 1 1 | 17 | | 0.008802 | | 6 7 | 1 1 | 70 | | -0.026470 | | 6 7 | 2 1 | 71 | | -0.008541 | | 7 6 | 1 1 | 55 | | -0.026470 | | 7 6 | 2 1 | 56 | | -0.008541 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.879319 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.228046 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.228046 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.307357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.008467 Printed all double excitations greater than 0.199821 ******************************************************************************* -------------------------- 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= 0.891279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5147701175 14.0076074458 2 0.8716731803 23.7194338134 3 0.8915789399 24.2610970880 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.833616801991411 @@ 4 2 -198.476713739189933 @@ 4 3 -198.456807979511211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5700 % Double Excitation Contribution (+/-): 0.1929 % / 99.2371 % ||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 7 | 1 1 | 70 | | -0.047128 | | 6 7 | 2 1 | 71 | | -0.016890 | | 7 6 | 1 1 | 55 | | 0.047128 | | 7 6 | 2 1 | 56 | | 0.016890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901803 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228435 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228435 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.015100 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5098 % Double Excitation Contribution (+/-): 0.3655 % / 1.1247 % ||T1||/||T2|| : 8.1304 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 | | 0.322774 | | 3 2 | 1 1 | 17 | | 0.322774 | | 6 7 | 1 1 | 70 | | 0.619922 | | 7 6 | 1 1 | 55 | | 0.619922 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029840 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1079 % Double Excitation Contribution (+/-): 0.4267 % / 1.4654 % ||T1||/||T2|| : 7.2008 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 | | 0.264601 | | 3 2 | 1 1 | 17 | | -0.264601 | | 6 7 | 1 1 | 70 | | 0.646366 | | 7 6 | 1 1 | 55 | | -0.646366 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.029220 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.032597 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.032597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027511 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= 0.891579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514759 14.007302 2 0.871674 23.719459 3 0.891580 24.261124 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.456806980477722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5700 % Double Excitation Contribution (+/-): 0.1929 % / 99.2371 % ||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 7 | 1 1 | 70 | | -0.047126 | | 6 7 | 2 1 | 71 | | -0.016890 | | 7 6 | 1 1 | 55 | | 0.047126 | | 7 6 | 2 1 | 56 | | 0.016890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901803 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228435 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228435 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.015099 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5098 % Double Excitation Contribution (+/-): 0.3655 % / 1.1247 % ||T1||/||T2|| : 8.1304 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 | | 0.322774 | | 3 2 | 1 1 | 17 | | 0.322774 | | 6 7 | 1 1 | 70 | | 0.619922 | | 7 6 | 1 1 | 55 | | 0.619922 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029840 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1079 % Double Excitation Contribution (+/-): 0.4267 % / 1.4654 % ||T1||/||T2|| : 7.2008 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 | | 0.264601 | | 3 2 | 1 1 | 17 | | -0.264601 | | 6 7 | 1 1 | 70 | | 0.646366 | | 7 6 | 1 1 | 55 | | -0.646366 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.029220 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.032597 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.032597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027511 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= 0.871674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515503 14.027537 2 0.871654 23.718900 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.476733354331628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5733 % Double Excitation Contribution (+/-): 0.1929 % / 99.2339 % ||T1||/||T2|| : 0.0759 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 | | -0.047287 | | 6 7 | 2 1 | 71 | | -0.016905 | | 7 6 | 1 1 | 55 | | 0.047287 | | 7 6 | 2 1 | 56 | | 0.016905 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901515 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228567 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228567 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.015143 Printed all double excitations greater than 0.199426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5116 % Double Excitation Contribution (+/-): 0.3650 % / 1.1234 % ||T1||/||T2|| : 8.1354 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 | | 0.322759 | | 3 2 | 1 1 | 17 | | 0.322759 | | 6 7 | 1 1 | 70 | | 0.619938 | | 7 6 | 1 1 | 55 | | 0.619938 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029821 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527554 14.355486 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527180 14.345306 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527192 14.345620 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.821195055586031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6241 % Double Excitation Contribution (+/-): 0.1911 % / 99.1849 % ||T1||/||T2|| : 0.0792 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 | | -0.049648 | | 6 7 | 2 1 | 71 | | -0.017125 | | 7 6 | 1 1 | 55 | | 0.049648 | | 7 6 | 2 1 | 56 | | 0.017125 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.897088 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.230384 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.230384 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.242436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.015800 Printed all double excitations greater than 0.199375 ******************************************************************************* -------------------------- 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= 0.839622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6296326312 17.1331754392 2 0.7617075825 20.7271176826 3 0.8355444564 22.7363212269 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.718754288222840 @@ 5 2 -198.586679336958355 @@ 5 3 -198.512842463068523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8646 % Double Excitation Contribution : 5.1354 % ||T1||/||T2|| : 4.2980 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 | | 0.292226 | | 3 7 | 1 1 | 129 | | 0.292226 | | 5 1 | 1 2 | 29 | | 0.855665 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058256 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1795 % Double Excitation Contribution : 5.8205 % ||T1||/||T2|| : 4.0225 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 | | 0.682203 | | 3 7 | 1 1 | 129 | | -0.682203 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078962 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078962 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.072208 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.072208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7047 % Double Excitation Contribution : 7.2953 % ||T1||/||T2|| : 3.5647 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 | | 0.583361 | | 3 7 | 1 1 | 129 | | 0.583361 | | 5 1 | 1 2 | 29 | | -0.412636 | | 5 1 | 2 2 | 30 | | 0.210084 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.083505 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.083505 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.066469 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.064223 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192567 Printed all double excitations greater than 0.054020 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= 0.835544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629644 17.133483 2 0.761703 20.726985 3 0.835537 22.736114 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.512850069274293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8645 % Double Excitation Contribution : 5.1355 % ||T1||/||T2|| : 4.2979 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 | | 0.292274 | | 3 7 | 1 1 | 129 | | 0.292274 | | 5 1 | 1 2 | 29 | | 0.855631 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058253 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1814 % Double Excitation Contribution : 5.8186 % ||T1||/||T2|| : 4.0232 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 | | 0.682211 | | 3 7 | 1 1 | 129 | | -0.682211 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078951 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078951 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.072188 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.072188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7047 % Double Excitation Contribution : 7.2953 % ||T1||/||T2|| : 3.5648 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 | | 0.583357 | | 3 7 | 1 1 | 129 | | 0.583357 | | 5 1 | 1 2 | 29 | | -0.412648 | | 5 1 | 2 2 | 30 | | 0.210083 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.083504 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.083504 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.066471 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.064222 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192567 Printed all double excitations greater than 0.054020 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= 0.761703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629878 17.139841 2 0.761633 20.725087 Converged root to diff. 0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.586753949029401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8838 % Double Excitation Contribution : 5.1162 % ||T1||/||T2|| : 4.3065 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 | | 0.293241 | | 3 7 | 1 1 | 129 | | 0.293241 | | 5 1 | 1 2 | 29 | | 0.855080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058148 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.194817 Printed all double excitations greater than 0.045238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2263 % Double Excitation Contribution : 5.7737 % ||T1||/||T2|| : 4.0398 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 | | 0.682377 | | 3 7 | 1 1 | 129 | | -0.682377 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078667 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078667 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.071855 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.071855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194140 Printed all double excitations greater than 0.048057 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630270 17.150520 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.630270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630269 17.150493 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.718117866287912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9141 % Double Excitation Contribution : 5.0859 % ||T1||/||T2|| : 4.3200 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 | | 0.294856 | | 3 7 | 1 1 | 129 | | 0.294856 | | 5 1 | 1 2 | 29 | | 0.854142 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.057973 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.100984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045104 ******************************************************************************* -------------------------- 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= 0.745115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4140539011 11.2669797878 2 0.6464288689 17.5902243147 3 0.6496154791 17.6769363917 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.934333018294438 @@ 5 2 -198.701958050590434 @@ 5 3 -198.698771440299680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2867 % Double Excitation Contribution (+/-): 0.1456 % / 0.5677 % ||T1||/||T2|| : 11.7978 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 | | 0.942341 | | 5 1 | 2 2 | 30 | | 0.308827 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007812 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010233 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009619 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006391 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005206 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007554 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004072 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004291 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004482 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012700 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005639 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004587 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004587 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004066 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006022 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003984 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007146 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003898 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007146 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003898 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012695 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009125 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003760 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003690 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003690 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009927 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004326 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004712 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004255 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003452 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007554 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014374 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007746 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003973 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006554 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008964 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006372 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003986 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006037 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007752 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004547 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003466 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003990 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003495 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003986 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006037 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007752 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004547 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003466 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003990 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003495 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004173 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004002 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005043 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003454 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004173 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007516 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003798 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004089 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003798 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004089 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003549 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006872 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003906 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004653 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003720 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003737 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008019 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011924 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003910 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003906 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004653 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003720 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008019 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011924 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003910 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003737 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008238 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004125 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004179 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004096 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003392 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009611 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003742 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005209 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004196 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008367 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006064 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005376 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007471 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004150 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003777 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003401 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003401 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008238 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004125 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004179 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004096 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003392 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009611 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003742 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005209 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004196 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008367 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006064 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005376 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007471 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004150 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003401 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003777 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2706 % Double Excitation Contribution (+/-): 0.2026 % / 95.5267 % ||T1||/||T2|| : 0.2112 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 | | 0.142775 | | 3 7 | 1 1 | 129 | | -0.142775 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.645117 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.645117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.041331 Printed all double excitations greater than 0.195683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2018 % Double Excitation Contribution (+/-): 0.2074 % / 92.5908 % ||T1||/||T2|| : 0.2786 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 | | -0.181422 | | 3 7 | 1 1 | 129 | | -0.181422 | | 5 1 | 1 2 | 29 | | -0.057334 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.634859 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.634859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.053672 Printed all double excitations greater than 0.192664 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= 0.649615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414200 11.270966 2 0.648579 17.648739 3 0.651734 17.734585 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= 0.651734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414198 11.270905 2 0.648535 17.647530 3 0.651692 17.733430 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.696695350586424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1454 % / 0.5663 % ||T1||/||T2|| : 11.8118 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 | | 0.942357 | | 5 1 | 2 2 | 30 | | 0.308789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007802 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010216 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009613 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006386 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005204 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007546 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004067 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004289 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004480 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012692 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005635 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004583 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004583 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004065 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006021 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003983 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007126 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003897 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007126 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003897 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012681 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009116 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003758 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003687 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003687 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009923 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004325 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004711 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004254 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003451 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007546 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014341 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007735 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003970 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006544 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008956 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006366 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003982 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006018 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007727 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004544 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003462 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003986 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003493 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003982 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006018 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007727 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004544 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003462 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003986 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003493 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004170 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004004 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003451 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004170 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007504 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003796 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004090 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003796 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004090 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003550 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006867 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003897 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004655 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003719 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003736 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008006 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011908 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003906 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003897 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004655 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003719 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008006 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011908 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003906 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003736 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008217 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004124 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004171 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004089 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003389 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009587 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003740 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005191 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004189 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008287 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006031 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005363 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007462 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004146 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003766 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003390 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003390 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008217 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004124 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004171 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004089 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003389 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009587 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003740 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005191 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004189 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008287 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006031 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005363 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007462 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004146 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003390 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003766 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4790 % Double Excitation Contribution (+/-): 0.2029 % / 95.3181 % ||T1||/||T2|| : 0.2165 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 | | 0.146370 | | 3 7 | 1 1 | 129 | | -0.146370 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.644301 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.644301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.042327 Printed all double excitations greater than 0.195470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6274 % Double Excitation Contribution (+/-): 0.2089 % / 92.1636 % ||T1||/||T2|| : 0.2874 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 | | -0.187121 | | 3 7 | 1 1 | 129 | | -0.187121 | | 5 1 | 1 2 | 29 | | -0.057350 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.633275 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.633275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.055236 Printed all double excitations greater than 0.192221 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= 0.648535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414201 11.270996 2 0.648602 17.649356 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.699785015739934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1454 % / 0.5663 % ||T1||/||T2|| : 11.8118 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 | | 0.942357 | | 5 1 | 2 2 | 30 | | 0.308789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007802 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010216 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009613 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006386 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005204 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007546 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004067 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004289 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004480 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012692 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005635 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004583 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004583 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004065 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006021 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003983 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007126 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003897 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007126 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003897 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012681 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009116 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003758 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003687 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003687 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009923 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004325 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004711 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004254 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003451 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007546 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014341 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007735 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003970 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006544 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008956 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006366 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003982 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006018 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007727 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004544 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003462 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003986 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003493 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003982 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006018 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007727 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004544 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003462 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003986 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003493 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004170 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004004 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003451 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004170 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007504 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003796 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004090 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003796 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004090 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003550 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006867 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003897 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004655 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003719 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003736 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008006 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011908 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003906 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003897 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004655 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003719 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008006 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011908 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003906 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003736 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008217 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004124 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004171 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004089 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003389 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009587 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003740 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005191 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004189 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008287 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006031 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005363 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007462 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004146 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003766 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003390 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003390 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008217 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004124 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004171 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004089 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003389 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009587 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003740 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005191 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004189 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008287 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006031 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005363 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007462 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004146 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003390 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003766 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4790 % Double Excitation Contribution (+/-): 0.2029 % / 95.3181 % ||T1||/||T2|| : 0.2165 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 | | 0.146370 | | 3 7 | 1 1 | 129 | | -0.146370 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.644301 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.644301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.042327 Printed all double excitations greater than 0.195470 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414543 11.280295 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414543 11.280286 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 -198.933844016054309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2923 % Double Excitation Contribution (+/-): 0.1448 % / 0.5630 % ||T1||/||T2|| : 11.8447 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 | | 0.942389 | | 5 1 | 2 2 | 30 | | 0.308715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007773 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010179 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009599 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006376 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005200 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007528 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004055 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004284 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004476 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012669 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005624 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004575 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004575 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004061 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006014 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003980 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007079 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003893 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007079 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003893 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012643 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009091 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003752 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003680 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003680 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009912 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004321 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004710 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004252 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003450 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007528 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014255 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007707 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003967 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006522 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008933 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006356 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003976 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005972 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007675 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004537 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003452 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003977 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003490 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003976 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005972 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007675 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004537 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003452 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003977 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003490 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004164 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004005 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003442 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004164 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007477 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003793 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004091 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003453 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003793 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004091 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003453 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003552 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006863 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003880 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004658 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003715 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003735 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007974 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011876 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003898 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003880 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004658 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003715 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007974 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011876 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003898 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003735 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008151 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004119 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004145 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004077 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003383 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009515 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003730 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005149 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004166 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008174 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.005957 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005333 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007442 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004137 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003715 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008151 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004119 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004145 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004077 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003383 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009515 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003730 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005149 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004166 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008174 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.005957 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005333 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007442 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004137 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 ******************************************************************************* -------------------------- 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= 0.839996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4360744488 11.8661893712 2 0.6560879987 17.8530626070 3 0.8382488046 22.8099102854 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.912312470612846 @@ 6 2 -198.692298920786470 @@ 6 3 -198.510138114846995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6532 % Double Excitation Contribution : 13.3468 % ||T1||/||T2|| : 2.5480 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 | | 0.894363 | | 5 2 | 2 1 | 32 | | 0.248837 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273059 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.089249 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.109442 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186175 Printed all double excitations greater than 0.073066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9610 % Double Excitation Contribution : 6.0390 % ||T1||/||T2|| : 3.9445 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 | | 0.955675 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062698 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.109208 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.055187 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064186 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049493 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057901 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.050076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7327 % Double Excitation Contribution : 9.2673 % ||T1||/||T2|| : 3.1290 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 | | 0.920940 | | 5 2 | 2 1 | 32 | | 0.201783 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.162428 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.095961 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.091614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190507 Printed all double excitations greater than 0.060885 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= 0.838249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436079 11.866316 2 0.656084 17.852942 3 0.838247 22.809873 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.510139491638256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6534 % Double Excitation Contribution : 13.3466 % ||T1||/||T2|| : 2.5480 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 | | 0.894363 | | 5 2 | 2 1 | 32 | | 0.248838 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273057 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.089249 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.109441 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186176 Printed all double excitations greater than 0.073066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9610 % Double Excitation Contribution : 6.0390 % ||T1||/||T2|| : 3.9445 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 | | 0.955675 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062698 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.109208 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.055187 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064186 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049493 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057901 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.050076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7326 % Double Excitation Contribution : 9.2674 % ||T1||/||T2|| : 3.1290 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 | | 0.920940 | | 5 2 | 2 1 | 32 | | 0.201782 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.162429 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.095962 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.091614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190507 Printed all double excitations greater than 0.060885 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= 0.656084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436590 11.880217 2 0.655879 17.847370 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= 0.655879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436590 11.880231 2 0.655878 17.847357 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 -198.692508580032268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8657 % Double Excitation Contribution : 13.1343 % ||T1||/||T2|| : 2.5717 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 | | 0.895556 | | 5 2 | 2 1 | 32 | | 0.248805 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.270169 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.088499 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.108749 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186404 Printed all double excitations greater than 0.072482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0544 % Double Excitation Contribution : 5.9456 % ||T1||/||T2|| : 3.9773 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 | | 0.956126 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062338 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.108176 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.054533 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.063464 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.048815 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057140 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193963 Printed all double excitations greater than 0.048767 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437166 11.895885 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437164 11.895850 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.911222478600592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0919 % Double Excitation Contribution : 12.9081 % ||T1||/||T2|| : 2.5975 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 | | 0.896821 | | 5 2 | 2 1 | 32 | | 0.248781 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.267068 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.087679 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.107980 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.074587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.186646 Printed all double excitations greater than 0.071856 ******************************************************************************* -------------------------- 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= 0.833061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4053994532 11.0314802792 2 0.6423949380 17.4804554717 3 0.8055211320 21.9193450134 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.942987466256312 @@ 6 2 -198.705991981469168 @@ 6 3 -198.542865787394135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4131 % Double Excitation Contribution (+/-): 0.2292 % / 2.3578 % ||T1||/||T2|| : 6.1364 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 | | 0.943414 | | 5 2 | 2 1 | 32 | | 0.276896 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.106705 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049902 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0179 % Double Excitation Contribution (+/-): 0.5788 % / 1.4033 % ||T1||/||T2|| : 7.0322 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 | | 0.973103 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031143 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.055020 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045330 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5890 % Double Excitation Contribution (+/-): 3.0071 % / 53.4040 % ||T1||/||T2|| : 0.8790 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 | | 0.593895 | | 5 2 | 1 1 | 31 | | 0.216851 | | 5 2 | 2 1 | 32 | | 0.132801 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.650420 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.201230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.132044 Printed all double excitations greater than 0.150215 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= 0.805521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405455 11.032988 2 0.642353 17.479318 3 0.806234 21.938750 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= 0.806234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405455 11.032994 2 0.642357 17.479412 3 0.806223 21.938439 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.542164087510713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4197 % Double Excitation Contribution (+/-): 0.2289 % / 2.3514 % ||T1||/||T2|| : 6.1445 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 | | 0.943463 | | 5 2 | 2 1 | 32 | | 0.276844 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.106497 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049844 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0229 % Double Excitation Contribution (+/-): 0.5773 % / 1.3998 % ||T1||/||T2|| : 7.0413 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 | | 0.973129 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031118 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.054951 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045262 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7003 % Double Excitation Contribution (+/-): 2.9509 % / 52.3487 % ||T1||/||T2|| : 0.8991 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 | | 0.603871 | | 5 2 | 1 1 | 31 | | 0.213354 | | 5 2 | 2 1 | 32 | | 0.135232 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.643599 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.199591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.133717 Printed all double excitations greater than 0.148728 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= 0.642357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405783 11.041924 2 0.642143 17.473613 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= 0.642143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405783 11.041921 2 0.642143 17.473587 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 -198.706244374817146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4577 % Double Excitation Contribution (+/-): 0.2277 % / 2.3145 % ||T1||/||T2|| : 6.1915 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 | | 0.943748 | | 5 2 | 2 1 | 32 | | 0.276543 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.105302 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049533 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0516 % Double Excitation Contribution (+/-): 0.5686 % / 1.3798 % ||T1||/||T2|| : 7.0940 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 | | 0.973254 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030958 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.054511 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.044860 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027917 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406229 11.054064 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406230 11.054070 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 -198.942157316808817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5065 % Double Excitation Contribution (+/-): 0.2263 % / 2.2672 % ||T1||/||T2|| : 6.2533 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 | | 0.944114 | | 5 2 | 2 1 | 32 | | 0.276149 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.103738 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049108 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.034702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031582 ******************************************************************************* -------------------------- 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= 0.839996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4360744488 11.8661893712 2 0.6560879987 17.8530626070 3 0.8382488046 22.8099102854 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.912312470612790 @@ 7 2 -198.692298920786470 @@ 7 3 -198.510138114846995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6532 % Double Excitation Contribution : 13.3468 % ||T1||/||T2|| : 2.5480 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 | | 0.894363 | | 5 3 | 2 1 | 40 | | 0.248837 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273059 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.089249 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.109442 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186175 Printed all double excitations greater than 0.073066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9610 % Double Excitation Contribution : 6.0390 % ||T1||/||T2|| : 3.9445 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 | | 0.955675 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062698 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.109208 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.055187 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064186 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.050076 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057901 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7327 % Double Excitation Contribution : 9.2673 % ||T1||/||T2|| : 3.1290 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 | | 0.920940 | | 5 3 | 2 1 | 40 | | 0.201783 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.162428 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.095961 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.091614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190507 Printed all double excitations greater than 0.060885 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= 0.838249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436079 11.866316 2 0.656084 17.852942 3 0.838247 22.809873 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.510139491638228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6534 % Double Excitation Contribution : 13.3466 % ||T1||/||T2|| : 2.5480 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 | | 0.894363 | | 5 3 | 2 1 | 40 | | 0.248838 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273057 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.089249 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.109441 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186176 Printed all double excitations greater than 0.073066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9610 % Double Excitation Contribution : 6.0390 % ||T1||/||T2|| : 3.9445 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 | | 0.955675 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062698 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.109208 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.055187 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064186 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.050076 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057901 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7326 % Double Excitation Contribution : 9.2674 % ||T1||/||T2|| : 3.1290 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 | | 0.920940 | | 5 3 | 2 1 | 40 | | 0.201782 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.162429 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.095962 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.091614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190507 Printed all double excitations greater than 0.060885 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= 0.656084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436590 11.880217 2 0.655879 17.847370 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= 0.655879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436590 11.880231 2 0.655878 17.847357 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 -198.692508580032268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8657 % Double Excitation Contribution : 13.1343 % ||T1||/||T2|| : 2.5717 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 | | 0.895556 | | 5 3 | 2 1 | 40 | | 0.248805 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.270169 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.088499 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.108749 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186404 Printed all double excitations greater than 0.072482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0544 % Double Excitation Contribution : 5.9456 % ||T1||/||T2|| : 3.9773 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 | | 0.956126 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062338 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.108176 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.054533 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.063464 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049341 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057140 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.048815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193963 Printed all double excitations greater than 0.048767 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437166 11.895885 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437164 11.895850 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.911222478600536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0919 % Double Excitation Contribution : 12.9081 % ||T1||/||T2|| : 2.5975 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 | | 0.896821 | | 5 3 | 2 1 | 40 | | 0.248781 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.267068 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.087679 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.107980 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.074587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.186646 Printed all double excitations greater than 0.071856 ******************************************************************************* -------------------------- 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= 0.833061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4053994532 11.0314802792 2 0.6423949380 17.4804554717 3 0.8055211320 21.9193450134 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.942987466256284 @@ 7 2 -198.705991981469168 @@ 7 3 -198.542865787394106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4131 % Double Excitation Contribution (+/-): 0.2292 % / 2.3578 % ||T1||/||T2|| : 6.1364 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 | | 0.943414 | | 5 3 | 2 1 | 40 | | 0.276896 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.106705 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049902 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0179 % Double Excitation Contribution (+/-): 0.5788 % / 1.4033 % ||T1||/||T2|| : 7.0322 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 | | 0.973103 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031143 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.055020 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045330 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5890 % Double Excitation Contribution (+/-): 3.0071 % / 53.4040 % ||T1||/||T2|| : 0.8790 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 | | 0.593895 | | 5 3 | 1 1 | 39 | | 0.216851 | | 5 3 | 2 1 | 40 | | 0.132801 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.650420 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.201230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.132044 Printed all double excitations greater than 0.150215 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= 0.805521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405455 11.032988 2 0.642353 17.479318 3 0.806234 21.938750 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= 0.806234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405455 11.032994 2 0.642357 17.479412 3 0.806223 21.938439 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.542164087510713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4197 % Double Excitation Contribution (+/-): 0.2289 % / 2.3514 % ||T1||/||T2|| : 6.1445 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 | | 0.943463 | | 5 3 | 2 1 | 40 | | 0.276844 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.106497 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049844 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0229 % Double Excitation Contribution (+/-): 0.5773 % / 1.3998 % ||T1||/||T2|| : 7.0413 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 | | 0.973129 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031118 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.054951 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045262 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7003 % Double Excitation Contribution (+/-): 2.9509 % / 52.3487 % ||T1||/||T2|| : 0.8991 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 | | 0.603871 | | 5 3 | 1 1 | 39 | | 0.213354 | | 5 3 | 2 1 | 40 | | 0.135232 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.643599 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.199591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.133717 Printed all double excitations greater than 0.148728 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= 0.642357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405783 11.041924 2 0.642143 17.473613 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= 0.642143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405783 11.041921 2 0.642143 17.473587 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 -198.706244374817146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4577 % Double Excitation Contribution (+/-): 0.2277 % / 2.3145 % ||T1||/||T2|| : 6.1915 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 | | 0.943748 | | 5 3 | 2 1 | 40 | | 0.276543 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.105302 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049533 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0516 % Double Excitation Contribution (+/-): 0.5686 % / 1.3798 % ||T1||/||T2|| : 7.0940 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 | | 0.973254 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030958 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.054511 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.044860 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027917 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406229 11.054064 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406230 11.054070 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 -198.942157316808760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5065 % Double Excitation Contribution (+/-): 0.2263 % / 2.2672 % ||T1||/||T2|| : 6.2533 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 | | 0.944114 | | 5 3 | 2 1 | 40 | | 0.276149 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.103738 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049108 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.034702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031582 ******************************************************************************* -------------------------- 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= 0.798287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6414386332 17.4544330954 2 0.7616680081 20.7260408088 3 0.7652632761 20.8238730279 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.706948286232176 @@ 8 2 -198.586718911345741 @@ 8 3 -198.583123643337103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8123 % Double Excitation Contribution : 99.1877 % ||T1||/||T2|| : 0.0905 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 | | 0.061527 | | 3 6 | 1 1 | 55 | | -0.061527 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657291 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.018026 Printed all double excitations greater than 0.199186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2047 % Double Excitation Contribution : 5.7953 % ||T1||/||T2|| : 4.0318 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 | | 0.682298 | | 3 6 | 1 1 | 55 | | 0.682298 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078808 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0284 % Double Excitation Contribution : 5.9716 % ||T1||/||T2|| : 3.9681 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 | | -0.681285 | | 3 6 | 1 1 | 55 | | 0.681285 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078824 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.078824 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.056418 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.056418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048874 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= 0.765263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642214 17.475528 2 0.761637 20.725191 3 0.765233 20.823062 Converged root to diff. 0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.583153450524293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8248 % Double Excitation Contribution : 99.1752 % ||T1||/||T2|| : 0.0912 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 | | 0.062029 | | 3 6 | 1 1 | 55 | | -0.062029 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657217 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.018164 Printed all double excitations greater than 0.199173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2243 % Double Excitation Contribution : 5.7757 % ||T1||/||T2|| : 4.0391 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 | | 0.682371 | | 3 6 | 1 1 | 55 | | 0.682371 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078674 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0341 % Double Excitation Contribution : 5.9659 % ||T1||/||T2|| : 3.9701 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 | | -0.681308 | | 3 6 | 1 1 | 55 | | 0.681308 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078706 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.078706 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.056755 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.056755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193942 Printed all double excitations greater than 0.048851 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= 0.761637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642298 17.477823 2 0.761633 20.725087 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.586753951241974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8248 % Double Excitation Contribution : 99.1752 % ||T1||/||T2|| : 0.0912 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 | | 0.062029 | | 3 6 | 1 1 | 55 | | -0.062029 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657217 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.018164 Printed all double excitations greater than 0.199173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2257 % Double Excitation Contribution : 5.7743 % ||T1||/||T2|| : 4.0396 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 | | 0.682377 | | 3 6 | 1 1 | 55 | | 0.682377 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078670 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194140 Printed all double excitations greater than 0.048060 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645019 17.551856 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.645019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644958 17.550209 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.703428580938180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8716 % Double Excitation Contribution : 99.1284 % ||T1||/||T2|| : 0.0938 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 | | 0.063866 | | 3 6 | 1 1 | 55 | | -0.063866 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.656919 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.656919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.018672 Printed all double excitations greater than 0.199127 ******************************************************************************* -------------------------- 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= 0.800449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6451468564 17.5553389804 2 0.7494486864 20.3935361511 3 0.7636076897 20.7788222312 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.703240063076720 @@ 8 2 -198.598938233050461 @@ 8 3 -198.584779229700729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1513 % Double Excitation Contribution (+/-): 0.2025 % / 95.6463 % ||T1||/||T2|| : 0.2081 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 | | -0.140676 | | 3 6 | 1 1 | 55 | | -0.140676 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645580 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.040749 Printed all double excitations greater than 0.195805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9539 % Double Excitation Contribution (+/-): 0.5208 % / 1.5254 % ||T1||/||T2|| : 6.9190 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 | | 0.692543 | | 3 6 | 1 1 | 55 | | 0.692543 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039812 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039812 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032103 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033480 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032103 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8645 % Double Excitation Contribution (+/-): 0.5883 % / 1.5472 % ||T1||/||T2|| : 6.7696 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 | | -0.695004 | | 3 6 | 1 1 | 55 | | 0.695004 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040228 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040228 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032393 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029227 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= 0.763608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646003 17.578629 2 0.749412 20.392548 3 0.763584 20.778185 Converged root to diff. 0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.584802657286900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2298 % Double Excitation Contribution (+/-): 0.2026 % / 95.5676 % ||T1||/||T2|| : 0.2102 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 | | -0.142063 | | 3 6 | 1 1 | 55 | | -0.142063 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645278 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.041133 Printed all double excitations greater than 0.195724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9552 % Double Excitation Contribution (+/-): 0.5191 % / 1.5257 % ||T1||/||T2|| : 6.9214 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 | | 0.692552 | | 3 6 | 1 1 | 55 | | 0.692552 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039747 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039747 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032040 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033749 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032040 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.5854 % / 1.5375 % ||T1||/||T2|| : 6.7900 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 | | -0.695050 | | 3 6 | 1 1 | 55 | | 0.695050 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040158 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040158 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032336 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 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= 0.749412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646330 17.587544 2 0.749402 20.392269 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.598984803430653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2605 % Double Excitation Contribution (+/-): 0.2026 % / 95.5368 % ||T1||/||T2|| : 0.2110 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 | | -0.142601 | | 3 6 | 1 1 | 55 | | -0.142601 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645163 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.041282 Printed all double excitations greater than 0.195693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9556 % Double Excitation Contribution (+/-): 0.5185 % / 1.5259 % ||T1||/||T2|| : 6.9220 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 | | 0.692555 | | 3 6 | 1 1 | 55 | | 0.692555 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039726 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039726 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032020 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033850 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032020 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028596 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648652 17.650715 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648603 17.649392 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.699783688496353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4861 % Double Excitation Contribution (+/-): 0.2029 % / 95.3110 % ||T1||/||T2|| : 0.2167 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 | | -0.146492 | | 3 6 | 1 1 | 55 | | -0.146492 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.644274 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.644274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.042361 Printed all double excitations greater than 0.195462 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7711611627 Total MP2 energy: -199.3291340966 Total CC2 energy: -199.3349914373 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8825815 | 24.01626 | 193704.244 | 96.01 | | ^1Ag | 2 | 0.9136430 | 24.86149 | 200521.468 | 94.30 | | ^1Ag | 3 | 0.9200885 | 25.03688 | 201936.077 | 95.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8316086 | 22.62922 | 182516.989 | 98.95 | | ^3Ag | 2 | 0.8652927 | 23.54581 | 189909.792 | 98.66 | | ^3Ag | 3 | 0.8998531 | 24.48625 | 197494.921 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2655596 | 7.22624 | 58283.589 | 96.52 | | ^1B3u | 2 | 0.7276803 | 19.80119 | 159707.355 | 94.98 | | ^1B3u | 3 | 0.8415152 | 22.89879 | 184691.230 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2133326 | 5.80508 | 46821.102 | 98.95 | | ^3B3u | 2 | 0.7134448 | 19.41382 | 156583.043 | 98.27 | | ^3B3u | 3 | 0.8230972 | 22.39761 | 180648.950 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2655596 | 7.22624 | 58283.589 | 96.52 | | ^1B2u | 2 | 0.7276803 | 19.80119 | 159707.355 | 94.98 | | ^1B2u | 3 | 0.8415152 | 22.89879 | 184691.230 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2133326 | 5.80508 | 46821.102 | 98.95 | | ^3B2u | 2 | 0.7134448 | 19.41382 | 156583.043 | 98.27 | | ^3B2u | 3 | 0.8230972 | 22.39761 | 180648.950 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8825815 | 24.01627 | 193704.256 | 95.64 | | ^1B1g | 2 | 0.8827609 | 24.02115 | 193743.619 | 95.88 | | ^1B1g | 3 | 0.9420403 | 25.63422 | 206753.943 | 93.47 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8652930 | 23.54582 | 189909.858 | 98.66 | | ^3B1g | 2 | 0.8832435 | 24.03428 | 193849.550 | 98.40 | | ^3B1g | 3 | 0.9365715 | 25.48541 | 205553.680 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6347579 | 17.27264 | 139313.245 | 96.56 | | ^1B1u | 2 | 0.7510174 | 20.43622 | 164829.269 | 95.46 | | ^1B1u | 3 | 0.8220813 | 22.36997 | 180425.995 | 94.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4244261 | 11.54922 | 93150.758 | 99.46 | | ^3B1u | 2 | 0.7171228 | 19.51390 | 157390.254 | 98.56 | | ^3B1u | 3 | 0.7383410 | 20.09128 | 162047.112 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4581257 | 12.46624 | 100546.977 | 95.16 | | ^1B2g | 2 | 0.6446511 | 17.54185 | 141484.557 | 95.26 | | ^1B2g | 3 | 0.8304842 | 22.59863 | 182270.221 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4165376 | 11.33456 | 91419.426 | 98.73 | | ^3B2g | 2 | 0.6319982 | 17.19755 | 138707.572 | 98.31 | | ^3B2g | 3 | 0.8265216 | 22.49080 | 181400.514 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4581257 | 12.46624 | 100546.977 | 95.16 | | ^1B3g | 2 | 0.6446511 | 17.54185 | 141484.557 | 95.26 | | ^1B3g | 3 | 0.8304842 | 22.59863 | 182270.221 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4165376 | 11.33456 | 91419.426 | 98.73 | | ^3B3g | 2 | 0.6319982 | 17.19755 | 138707.572 | 98.31 | | ^3B3g | 3 | 0.8265216 | 22.49080 | 181400.514 | 98.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7510187 | 20.43626 | 164829.543 | 95.46 | | ^1Au | 2 | 0.7530865 | 20.49252 | 165283.370 | 95.61 | | ^1Au | 3 | 1.0733417 | 29.20711 | 235571.270 | 93.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7383433 | 20.09134 | 162047.619 | 98.38 | | ^3Au | 2 | 0.7534126 | 20.50140 | 165354.943 | 98.26 | | ^3Au | 3 | 1.0660393 | 29.00841 | 233968.583 | 97.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4524099548 2 ^1Ag -198.4213483943 3 ^1Ag -198.4149029611 1 ^3Ag -198.5033828388 2 ^3Ag -198.4696987492 3 ^3Ag -198.4351383592 1 ^1B3u -199.0694318625 2 ^1B3u -198.6073111780 3 ^1B3u -198.4934762693 1 ^3B3u -199.1216587990 2 ^3B3u -198.6215465921 3 ^3B3u -198.5118942496 1 ^1B2u -199.0694318625 2 ^1B2u -198.6073111780 3 ^1B2u -198.4934762693 1 ^3B2u -199.1216587990 2 ^3B2u -198.6215465921 3 ^3B2u -198.5118942496 1 ^1B1g -198.4524098971 2 ^1B1g -198.4522305499 3 ^1B1g -198.3929511505 1 ^3B1g -198.4696984482 2 ^3B1g -198.4517478886 3 ^3B1g -198.3984199516 1 ^1B1u -198.7002335801 2 ^1B1u -198.5839740218 3 ^1B1u -198.5129101081 1 ^3B1u -198.9105653516 2 ^3B1u -198.6178686684 3 ^3B1u -198.5966504597 1 ^1B2g -198.8768656980 2 ^1B2g -198.6903403575 3 ^1B2g -198.5045071968 1 ^3B2g -198.9184538795 2 ^3B2g -198.7029932301 3 ^3B2g -198.5084698747 1 ^1B3g -198.8768656980 2 ^1B3g -198.6903403575 3 ^1B3g -198.5045071968 1 ^3B3g -198.9184538795 2 ^3B3g -198.7029932301 3 ^3B3g -198.5084698747 1 ^1Au -198.5839727728 2 ^1Au -198.5819049846 3 ^1Au -198.2616497457 1 ^3Au -198.5966481527 2 ^3Au -198.5815788757 3 ^3Au -198.2689521251 Total SCF energy: -198.7711611627 Total RSTAR energy: -199.3349914373 Total CCSD energy: -199.3300119917 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7175612 | 19.52583 | 157486.475 | 1.14 | | ^1Ag | 2 | 0.7267470 | 19.77579 | 159502.527 | 2.54 | | ^1Ag | 3 | 0.8911299 | 24.24888 | 195580.413 | 96.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8326158 | 22.65663 | 182738.034 | 99.01 | | ^3Ag | 2 | 0.8703952 | 23.68466 | 191029.659 | 98.86 | | ^3Ag | 3 | 0.8991488 | 24.46708 | 197340.352 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2636243 | 7.17358 | 57858.844 | 95.53 | | ^1B3u | 2 | 0.7400471 | 20.13771 | 162421.558 | 95.25 | | ^1B3u | 3 | 0.8566759 | 23.31134 | 188018.634 | 93.14 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2101917 | 5.71961 | 46131.741 | 98.81 | | ^3B3u | 2 | 0.7229196 | 19.67164 | 158662.501 | 98.51 | | ^3B3u | 3 | 0.8375752 | 22.79158 | 183826.508 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2636243 | 7.17358 | 57858.844 | 95.53 | | ^1B2u | 2 | 0.7400471 | 20.13771 | 162421.558 | 95.25 | | ^1B2u | 3 | 0.8566759 | 23.31134 | 188018.634 | 93.14 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2101917 | 5.71961 | 46131.741 | 98.81 | | ^3B2u | 2 | 0.7229196 | 19.67164 | 158662.501 | 98.51 | | ^3B2u | 3 | 0.8375752 | 22.79158 | 183826.508 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7175612 | 19.52583 | 157486.483 | 0.65 | | ^1B1g | 2 | 0.8909317 | 24.24348 | 195536.898 | 96.29 | | ^1B1g | 3 | 0.8911300 | 24.24888 | 195580.419 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6983072 | 19.00191 | 153260.715 | 2.20 | | ^3B1g | 2 | 0.8703974 | 23.68472 | 191030.155 | 98.86 | | ^3B1g | 3 | 0.8912790 | 24.25294 | 195613.126 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6346385 | 17.26939 | 139287.048 | 95.83 | | ^1B1u | 2 | 0.7611937 | 20.71313 | 167062.703 | 95.73 | | ^1B1u | 3 | 0.8396223 | 22.84729 | 184275.804 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4124759 | 11.22404 | 90527.991 | 99.38 | | ^3B1u | 2 | 0.7219852 | 19.64622 | 158457.434 | 98.38 | | ^3B1u | 3 | 0.7451151 | 20.27561 | 163533.854 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4459572 | 12.13511 | 97876.292 | 91.46 | | ^1B2g | 2 | 0.6561975 | 17.85604 | 144018.701 | 95.51 | | ^1B2g | 3 | 0.8399956 | 22.85744 | 184357.719 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4107272 | 11.17646 | 90144.200 | 98.29 | | ^3B2g | 2 | 0.6416743 | 17.46085 | 140831.238 | 98.55 | | ^3B2g | 3 | 0.8330610 | 22.66874 | 182835.745 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4459572 | 12.13511 | 97876.292 | 91.46 | | ^1B3g | 2 | 0.6561975 | 17.85604 | 144018.701 | 95.51 | | ^1B3g | 3 | 0.8399956 | 22.85744 | 184357.719 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4107272 | 11.17646 | 90144.200 | 98.29 | | ^3B3g | 2 | 0.6416743 | 17.46085 | 140831.238 | 98.55 | | ^3B3g | 3 | 0.8330610 | 22.66874 | 182835.745 | 98.29 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7602192 | 20.68662 | 166848.831 | 88.68 | | ^1Au | 2 | 0.7611938 | 20.71314 | 167062.729 | 95.73 | | ^1Au | 3 | 0.7982874 | 21.72251 | 175203.840 | 10.30 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7451156 | 20.27563 | 163533.975 | 97.76 | | ^3Au | 2 | 0.7633482 | 20.77176 | 167535.555 | 98.53 | | ^3Au | 3 | 0.8004494 | 21.78133 | 175678.326 | 15.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6124508083 2 ^1Ag -198.6032649962 3 ^1Ag -198.4388820520 1 ^3Ag -198.4973962394 2 ^3Ag -198.4596168129 3 ^3Ag -198.4308631818 1 ^1B3u -199.0663876987 2 ^1B3u -198.5899649148 3 ^1B3u -198.4733360534 1 ^3B3u -199.1198203138 2 ^3B3u -198.6070924390 3 ^3B3u -198.4924367872 1 ^1B2u -199.0663876987 2 ^1B2u -198.5899649148 3 ^1B2u -198.4733360534 1 ^3B2u -199.1198203138 2 ^3B2u -198.6070924390 3 ^3B2u -198.4924367872 1 ^1B1g -198.6124507686 2 ^1B1g -198.4390803226 3 ^1B1g -198.4388820262 1 ^3B1g -198.6317047848 2 ^3B1g -198.4596145520 3 ^3B1g -198.4387330013 1 ^1B1u -198.6953734979 2 ^1B1u -198.5688183033 3 ^1B1u -198.4903896435 1 ^3B1u -198.9175361132 2 ^3B1u -198.6080267908 3 ^3B1u -198.5848969191 1 ^1B2g -198.8840547897 2 ^1B2g -198.6738145026 3 ^1B2g -198.4900164119 1 ^3B2g -198.9192847921 2 ^3B2g -198.6883376533 3 ^3B2g -198.4969510347 1 ^1B3g -198.8840547897 2 ^1B3g -198.6738145026 3 ^1B3g -198.4900164119 1 ^3B3g -198.9192847921 2 ^3B3g -198.6883376533 3 ^3B3g -198.4969510347 1 ^1Au -198.5697927759 2 ^1Au -198.5688181812 3 ^1Au -198.5317245515 1 ^3Au -198.5848963702 2 ^3Au -198.5666638300 3 ^3Au -198.5295626360 Total SCF energy: -198.7711611627 Total RSTAR energy: -199.3300119917 Total CC3 energy: -199.3483869194 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5527372 | 15.04075 | 121311.801 | 0.32 | | ^1Ag | 2 | 0.5695708 | 15.49881 | 125006.339 | 1.00 | | ^1Ag | 3 | 0.8913673 | 24.25534 | 195632.504 | 95.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8344966 | 22.70781 | 183150.830 | 98.71 | | ^3Ag | 2 | 0.8716535 | 23.71890 | 191305.826 | 98.51 | | ^3Ag | 3 | 0.8966842 | 24.40002 | 196799.435 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2620073 | 7.12958 | 57503.961 | 94.44 | | ^1B3u | 2 | 0.7382403 | 20.08854 | 162025.020 | 93.42 | | ^1B3u | 3 | 0.8511531 | 23.16105 | 186806.518 | 89.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2097648 | 5.70799 | 46038.049 | 98.56 | | ^3B3u | 2 | 0.7216835 | 19.63801 | 158391.214 | 97.90 | | ^3B3u | 3 | 0.8327124 | 22.65926 | 182759.252 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2620073 | 7.12958 | 57503.961 | 94.44 | | ^1B2u | 2 | 0.7382403 | 20.08854 | 162025.020 | 93.42 | | ^1B2u | 3 | 0.8511531 | 23.16105 | 186806.518 | 89.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2097648 | 5.70799 | 46038.049 | 98.56 | | ^3B2u | 2 | 0.7216835 | 19.63801 | 158391.214 | 97.90 | | ^3B2u | 3 | 0.8327124 | 22.65926 | 182759.252 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5527371 | 15.04074 | 121311.774 | 0.18 | | ^1B1g | 2 | 0.8913677 | 24.25535 | 195632.599 | 94.45 | | ^1B1g | 3 | 0.8919746 | 24.27186 | 195765.784 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5271919 | 14.34562 | 115705.239 | 0.62 | | ^3B1g | 2 | 0.8716536 | 23.71890 | 191305.843 | 98.51 | | ^3B1g | 3 | 0.8915799 | 24.26112 | 195679.177 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6302691 | 17.15049 | 138328.067 | 94.91 | | ^1B1u | 2 | 0.7616330 | 20.72509 | 167159.114 | 94.23 | | ^1B1u | 3 | 0.8355369 | 22.73611 | 183379.140 | 92.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4145429 | 11.28029 | 90981.650 | 99.29 | | ^3B1u | 2 | 0.6486019 | 17.64936 | 142351.662 | 4.48 | | ^3B1u | 3 | 0.6516916 | 17.73343 | 143029.766 | 7.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4371644 | 11.89585 | 95946.504 | 87.09 | | ^1B2g | 2 | 0.6558783 | 17.84736 | 143948.655 | 94.05 | | ^1B2g | 3 | 0.8382474 | 22.80987 | 183974.044 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4062296 | 11.05407 | 89157.091 | 97.51 | | ^3B2g | 2 | 0.6421425 | 17.47359 | 140933.997 | 98.05 | | ^3B2g | 3 | 0.8062228 | 21.93844 | 176945.457 | 44.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4371644 | 11.89585 | 95946.504 | 87.09 | | ^1B3g | 2 | 0.6558783 | 17.84736 | 143948.655 | 94.05 | | ^1B3g | 3 | 0.8382474 | 22.80987 | 183974.044 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4062296 | 11.05407 | 89157.091 | 97.51 | | ^3B3g | 2 | 0.6421425 | 17.47359 | 140933.997 | 98.05 | | ^3B3g | 3 | 0.8062228 | 21.93844 | 176945.457 | 44.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6449583 | 17.55021 | 141551.992 | 0.87 | | ^1Au | 2 | 0.7616330 | 20.72509 | 167159.113 | 94.23 | | ^1Au | 3 | 0.7652335 | 20.82306 | 167949.332 | 94.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6486032 | 17.64939 | 142351.954 | 4.49 | | ^3Au | 2 | 0.7494021 | 20.39227 | 164474.752 | 97.96 | | ^3Au | 3 | 0.7635843 | 20.77818 | 167587.373 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7956496792 2 ^1Ag -198.7788161252 3 ^1Ag -198.4570196355 1 ^3Ag -198.5138903300 2 ^3Ag -198.4767334302 3 ^3Ag -198.4517027099 1 ^1B3u -199.0863795923 2 ^1B3u -198.6101466022 3 ^1B3u -198.4972337879 1 ^3B3u -199.1386221323 2 ^3B3u -198.6267034399 3 ^3B3u -198.5156744893 1 ^1B2u -199.0863795923 2 ^1B2u -198.6101466022 3 ^1B2u -198.4972337879 1 ^3B2u -199.1386221323 2 ^3B2u -198.6267034399 3 ^3B2u -198.5156744893 1 ^1B1g -198.7956498032 2 ^1B1g -198.4570192017 3 ^1B1g -198.4564123679 1 ^3B1g -198.8211950556 2 ^3B1g -198.4767333543 3 ^3B1g -198.4568069805 1 ^1B1u -198.7181178663 2 ^1B1u -198.5867539490 3 ^1B1u -198.5128500693 1 ^3B1u -198.9338440161 2 ^3B1u -198.6997850157 3 ^3B1u -198.6966953506 1 ^1B2g -198.9112224786 2 ^1B2g -198.6925085800 3 ^1B2g -198.5101394916 1 ^3B2g -198.9421573168 2 ^3B2g -198.7062443748 3 ^3B2g -198.5421640875 1 ^1B3g -198.9112224786 2 ^1B3g -198.6925085800 3 ^1B3g -198.5101394916 1 ^3B3g -198.9421573168 2 ^3B3g -198.7062443748 3 ^3B3g -198.5421640875 1 ^1Au -198.7034285809 2 ^1Au -198.5867539512 3 ^1Au -198.5831534505 1 ^3Au -198.6997836885 2 ^3Au -198.5989848034 3 ^3Au -198.5848026573 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 88191.516 22163.159 Date and time (Linux) : Thu Jan 23 02:15:03 2020 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 29 minutes 55 seconds Total wall time used in DALTON: 6 hours 9 minutes 24 seconds Date and time (Linux) : Thu Jan 23 02:15:03 2020 Host name : nazare063.cluster