************************************************************************ *************** 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 20:02:34 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.391745 0.000000 1.000000 0.000000 IC 19.391745 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26061.55 MHz ( 0.869320 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.41 seconds Total CPU time used in HERMIT: 2.59 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 -26.385499 -1.779386 -0.793208 Huckel EHT eigenvalues for symmetry : 2 -0.798092 Huckel EHT eigenvalues for symmetry : 3 -0.798092 Huckel EHT eigenvalues for symmetry : 5 -26.385199 -1.458405 -0.568703 Huckel EHT eigenvalues for symmetry : 6 -0.661908 Huckel EHT eigenvalues for symmetry : 7 -0.661908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:02:35 2020 Host name : nazare065.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -198.644451870 2.15D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001709 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.759497239 4.36D-01 -1.15D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999968 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.765537849 8.74D-02 -6.04D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001674 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.766136752 3.24D-02 -5.99D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000910 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.766188467 6.80D-03 -5.17D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001167 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.766190754 7.88D-04 -2.29D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001115 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.766190796 8.17D-05 -4.25D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001118 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.766190797 8.78D-06 -4.55D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001117 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.766190797 8.26D-07 -7.39D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.766190796802 8.26D-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 -26.42935165 -1.75617438 -0.74484598 0.45466481 0.65837485 1.43650930 1.93499264 1.99199858 2.27445684 4.00973612 4.13282117 5.07880152 5.20339896 5.29546335 6.41695953 11.13962219 11.62549239 11.62679837 11.91403510 14.29516963 14.69971196 14.89412756 14.98643438 2 B3u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340 4.41668967 5.11655283 5.39917725 11.38523233 11.82981048 14.28688435 14.80932546 15.12366513 15.28633982 31.29614106 33.82451888 3 B2u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340 4.41668967 5.11655283 5.39917725 11.38523233 11.82981048 14.28688435 14.80932546 15.12366513 15.28633982 31.29614106 33.82451888 4 B1g 1.43650930 4.13282117 5.20339896 11.62549239 11.91403510 14.89412756 14.98643438 31.19510557 5 B1u -26.42911475 -1.50153724 0.07467061 0.53054810 0.90083909 1.72372208 2.01791540 2.34105235 3.37462030 4.88908382 5.09480579 5.38196215 5.39126585 6.07527153 7.50326836 11.29522066 11.92100998 12.13474554 12.79958898 14.49014325 14.90753776 15.42227976 6 B2g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461 5.21535081 5.29845959 6.14150083 11.92733036 12.65526654 14.38941038 14.90659581 15.19954726 16.21955440 31.53577390 34.17303447 7 B3g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461 5.21535081 5.29845959 6.14150083 11.92733036 12.65526654 14.38941038 14.90659581 15.19954726 16.21955440 31.53577390 34.17303447 8 Au 1.72372208 4.88908382 5.38196215 11.92100998 12.13474554 14.90753776 15.42227976 31.36817394 E(LUMO) : 0.07467061 au (symmetry 5) - E(HOMO) : -0.66937774 au (symmetry 7) ------------------------------------------ gap : 0.74404835 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.577 0.308 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.766190796802 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -228.766190796802 @ Final gradient norm: 0.000000826177 Date and time (Linux) : Wed Jan 22 20:02:35 2020 Host name : nazare065.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 0.7082 -0.0058 0.0029 0.0874 -0.0223 -0.0000 0.1370 2 F :s 0.0042 0.6505 0.1616 0.0568 -0.0454 -0.0000 0.9164 3 F :s -0.0001 0.0017 -0.0053 -0.8673 0.2358 -0.0000 -1.3160 4 F :s -0.0014 0.0049 -0.0048 0.0440 0.0189 0.0000 1.7100 5 F :s -0.0018 -0.0304 0.1003 3.1051 -0.5251 0.0000 1.7349 6 F :pz -0.0047 -0.0817 0.6352 -0.0872 -0.2437 0.0000 0.0443 7 F :pz 0.0023 -0.0035 -0.0078 0.1085 0.6072 -0.0000 0.6079 8 F :pz 0.0029 0.0039 0.0240 -0.5416 -2.7452 0.0000 -2.7812 9 F :pz 0.0011 0.0123 -0.0119 0.3030 1.3440 -0.0000 0.6196 10 F :dxx -0.0006 0.0013 0.0008 -0.0317 0.0067 -0.0036 -0.0423 11 F :dyy -0.0006 0.0013 0.0008 -0.0317 0.0067 0.0036 -0.0423 12 F :dzz -0.0001 0.0018 -0.0023 -0.0323 0.0108 0.0000 -0.0444 13 F :dxx 0.0013 -0.0019 0.0001 -0.0593 0.0161 -0.0272 -0.0728 14 F :dyy 0.0013 -0.0019 0.0001 -0.0593 0.0161 0.0272 -0.0728 15 F :dzz -0.0008 0.0006 -0.0026 -0.0607 0.0151 -0.0000 -0.1445 16 F :dxx 0.0001 0.0007 -0.0036 -0.5710 0.1563 -0.3511 -0.5331 17 F :dyy 0.0001 0.0007 -0.0036 -0.5710 0.1563 0.3511 -0.5331 18 F :dzz 0.0001 0.0072 -0.0225 -0.5765 0.1723 -0.0000 -0.9922 19 F :fxxz -0.0001 0.0000 -0.0001 0.0031 0.0128 -0.0009 0.0113 20 F :fyyz -0.0001 0.0000 -0.0001 0.0031 0.0128 0.0009 0.0113 21 F :fzzz -0.0001 -0.0002 0.0007 0.0031 0.0121 -0.0000 0.0147 22 F :fxxz -0.0001 -0.0002 -0.0026 0.0572 0.2823 0.0096 0.3032 23 F :fyyz -0.0001 -0.0002 -0.0026 0.0572 0.2823 -0.0096 0.3032 24 F :fzzz -0.0002 -0.0026 0.0014 0.0563 0.2847 -0.0000 0.2781 25 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 0.0074 -0.0187 26 F :g500 -0.0003 0.0004 0.0002 -0.0213 0.0055 -0.0000 -0.0374 27 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 0.0068 -0.0269 28 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 -0.0074 -0.0187 29 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 -0.0068 -0.0269 30 F :g500 0.0000 0.0006 -0.0007 -0.0105 0.0034 0.0000 -0.0078 Orbital 8 9 10 11 12 13 1 F :s -0.1925 0.0094 0.0743 0.0000 -0.3745 -0.0000 2 F :s -1.0550 0.1333 0.0183 0.0000 -0.8211 -0.0000 3 F :s 1.9185 -0.1521 -1.3254 0.0000 5.0042 0.0000 4 F :s -1.8423 0.3349 2.3142 -0.0000 -8.0936 -0.0000 5 F :s -3.1804 -0.0857 0.5534 -0.0000 -2.6169 -0.0000 6 F :pz -0.0298 -0.7409 0.4642 0.0000 0.2997 0.0000 7 F :pz 0.4274 -1.6821 -0.5526 0.0000 -0.5612 -0.0000 8 F :pz -1.7632 6.8082 2.2946 -0.0000 3.0525 -0.0000 9 F :pz 0.5518 -0.6971 -0.2843 -0.0000 -0.3262 -0.0000 10 F :dxx 0.0649 -0.0023 -0.0558 -0.0025 0.1541 0.0738 11 F :dyy 0.0649 -0.0023 -0.0558 0.0025 0.1541 -0.0738 12 F :dzz 0.0623 -0.0022 0.0118 0.0000 0.1643 0.0000 13 F :dxx 0.1603 -0.0053 -0.0720 -0.0063 0.3764 0.0222 14 F :dyy 0.1603 -0.0053 -0.0720 0.0063 0.3764 -0.0222 15 F :dzz 0.0847 -0.0219 -0.1814 -0.0000 0.3584 -0.0000 16 F :dxx 1.2559 -0.0211 -0.2146 -0.0334 1.3167 -0.2344 17 F :dyy 1.2559 -0.0211 -0.2146 0.0334 1.3167 0.2344 18 F :dzz 0.7510 -0.1226 -0.4861 -0.0000 1.2991 0.0000 19 F :fxxz 0.0053 -0.0286 -0.0273 0.0344 -0.0336 0.0011 20 F :fyyz 0.0053 -0.0286 -0.0273 -0.0344 -0.0336 -0.0011 21 F :fzzz 0.0087 -0.0284 -0.0134 -0.0000 -0.0296 -0.0000 22 F :fxxz 0.1931 -0.7359 -0.2179 -0.3502 -0.4316 -0.0250 23 F :fyyz 0.1931 -0.7359 -0.2179 0.3502 -0.4316 0.0250 24 F :fzzz 0.1848 -0.7719 -0.4776 0.0000 -0.4758 0.0000 25 F :g500 0.0195 -0.0032 -0.0290 -0.0014 0.0544 0.0478 26 F :g500 0.0390 -0.0063 -0.0581 -0.0000 0.1088 -0.0000 27 F :g500 0.0453 0.0027 -0.0064 0.0041 0.1129 0.0495 28 F :g500 0.0195 -0.0032 -0.0290 0.0014 0.0544 -0.0478 29 F :g500 0.0453 0.0027 -0.0064 -0.0041 0.1129 -0.0495 30 F :g500 0.0287 0.0022 0.0226 0.0000 0.0605 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6872 0.3413 -0.1695 -0.7073 -0.0727 -0.0000 -0.5810 2 F :px -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612 3 F :px 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624 4 F :px -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708 5 F :dxz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220 6 F :dxz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226 7 F :dxz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048 8 F :fxxx 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712 9 F :fxyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712 10 F :fxzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762 11 F :fxxx -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432 12 F :fxyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432 13 F :fxzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771 14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143 15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143 16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100 Orbital 8 9 10 11 1 F :px 0.0516 0.4032 0.0000 5.3019 2 F :px -0.0827 -0.3062 -0.0000 -2.5203 3 F :px 0.6528 -0.0456 -0.0000 -5.8087 4 F :px -0.0672 -0.1055 -0.0000 -1.0764 5 F :dxz 0.1464 0.0177 0.0000 -0.0170 6 F :dxz 0.0489 0.1244 -0.0000 0.2273 7 F :dxz -0.4428 0.0021 -0.0000 -0.0012 8 F :fxxx -0.0096 0.0117 -0.0009 0.0549 9 F :fxyy -0.0096 0.0117 0.0028 0.0549 10 F :fxzz -0.0133 -0.0011 0.0000 0.0063 11 F :fxxx -0.1369 -0.0066 -0.0019 0.5628 12 F :fxyy -0.1369 -0.0066 0.0056 0.5628 13 F :fxzz -0.0128 -0.0488 0.0000 0.5743 14 F :g500 0.0884 0.1464 -0.1441 -0.0423 15 F :g500 0.0884 0.1464 0.4324 -0.0423 16 F :g500 0.1015 -0.2259 0.0000 -0.0107 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6872 0.3413 -0.1695 -0.7073 -0.0727 0.0000 -0.5810 2 F :py -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612 3 F :py 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624 4 F :py -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708 5 F :dyz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220 6 F :dyz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226 7 F :dyz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048 8 F :fxxy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712 9 F :fyyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712 10 F :fyzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762 11 F :fxxy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432 12 F :fyyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432 13 F :fyzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771 14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143 15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143 16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100 Orbital 8 9 10 11 1 F :py 0.0516 0.4032 0.0000 5.3019 2 F :py -0.0827 -0.3062 -0.0000 -2.5203 3 F :py 0.6528 -0.0456 -0.0000 -5.8087 4 F :py -0.0672 -0.1055 -0.0000 -1.0764 5 F :dyz 0.1464 0.0177 0.0000 -0.0170 6 F :dyz 0.0489 0.1244 -0.0000 0.2273 7 F :dyz -0.4428 0.0021 -0.0000 -0.0012 8 F :fxxy -0.0096 0.0117 0.0028 0.0549 9 F :fyyy -0.0096 0.0117 -0.0009 0.0549 10 F :fyzz -0.0133 -0.0011 0.0000 0.0063 11 F :fxxy -0.1369 -0.0066 0.0056 0.5628 12 F :fyyy -0.1369 -0.0066 -0.0019 0.5628 13 F :fyzz -0.0128 -0.0488 0.0000 0.5743 14 F :g500 0.0884 0.1464 0.4324 -0.0423 15 F :g500 0.0884 0.1464 -0.1441 -0.0423 16 F :g500 0.1015 -0.2259 0.0000 -0.0107 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0072 0.0050 0.1476 -0.0101 0.0000 -0.1814 0.0027 2 F :dxy 0.0544 0.0126 0.0444 0.0542 -0.0000 4.0153 0.0539 3 F :dxy 0.7021 0.0667 -0.4688 -0.0188 -0.0000 0.1070 -0.0238 4 F :fxyz 0.0018 -0.0688 0.0022 0.0271 0.0000 -0.0174 0.8071 5 F :fxyz -0.0191 0.7003 -0.0500 0.0307 0.0000 0.0143 -0.3204 6 F :g500 -0.0149 0.0029 0.0956 -0.0818 -0.2041 -0.5079 -0.0014 7 F :g500 -0.0149 0.0029 0.0956 -0.0818 0.2041 -0.5079 -0.0014 8 F :g500 -0.0137 -0.0082 0.0990 0.4533 0.0000 -0.5117 -0.0312 Orbital 8 1 F :dxy -3.7849 2 F :dxy 15.3294 3 F :dxy -0.4324 6 F :g500 -1.6348 7 F :g500 -1.6348 8 F :g500 -1.6390 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0041 0.0014 0.0398 0.0889 0.0000 0.1174 2 F :s 0.0041 0.7071 -0.2170 0.0340 0.1359 0.0000 0.6984 3 F :s -0.0001 0.0096 -0.0170 -0.3747 -1.0975 0.0000 -1.1450 4 F :s -0.0014 0.0010 0.0328 0.2138 -1.0298 -0.0000 1.5256 5 F :s -0.0014 0.0059 -0.3505 0.3662 8.4613 0.0000 0.5820 6 F :pz -0.0047 0.0923 0.7011 -0.3811 0.0994 -0.0000 0.6240 7 F :pz 0.0027 -0.0006 0.0446 0.3442 -0.2920 -0.0000 0.8509 8 F :pz 0.0020 -0.0121 -0.2229 -1.7696 1.3639 0.0000 -4.0701 9 F :pz 0.0010 -0.0114 0.4300 1.5117 -2.7668 -0.0000 1.0058 10 F :dxx -0.0006 0.0022 -0.0019 -0.0146 -0.0328 -0.0029 -0.0380 11 F :dyy -0.0006 0.0022 -0.0019 -0.0146 -0.0328 0.0029 -0.0380 12 F :dzz -0.0001 0.0005 -0.0000 -0.0135 -0.0363 -0.0000 -0.0359 13 F :dxx 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 -0.0367 -0.0724 14 F :dyy 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 0.0367 -0.0724 15 F :dzz -0.0008 -0.0001 0.0008 -0.0254 -0.0874 0.0000 -0.1014 16 F :dxx 0.0000 0.0048 -0.0009 -0.1852 -0.9665 -0.3948 -0.4486 17 F :dyy 0.0000 0.0048 -0.0009 -0.1852 -0.9665 0.3948 -0.4486 18 F :dzz 0.0003 0.0002 0.0009 -0.2975 -0.8975 -0.0000 -1.0084 19 F :fxxz -0.0001 -0.0000 0.0018 0.0116 -0.0059 0.0011 0.0279 20 F :fyyz -0.0001 -0.0000 0.0018 0.0116 -0.0059 -0.0011 0.0279 21 F :fzzz -0.0001 0.0002 0.0020 0.0090 -0.0045 -0.0000 0.0222 22 F :fxxz -0.0000 0.0005 0.0255 0.1775 -0.1328 -0.0085 0.4368 23 F :fyyz -0.0000 0.0005 0.0255 0.1775 -0.1328 0.0085 0.4368 24 F :fzzz -0.0001 0.0011 0.0270 0.1893 -0.1371 -0.0000 0.4717 25 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 0.0082 -0.0165 26 F :g500 -0.0003 0.0009 -0.0010 -0.0109 -0.0217 0.0000 -0.0331 27 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 0.0080 -0.0186 28 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 -0.0082 -0.0165 29 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 -0.0080 -0.0186 30 F :g500 0.0000 0.0001 0.0002 -0.0033 -0.0134 -0.0000 -0.0070 Orbital 8 9 10 11 12 1 F :s 0.1982 -0.0618 -0.0000 0.2041 -0.0000 2 F :s 1.1374 -0.3312 -0.0000 0.3828 0.0000 3 F :s -2.3051 1.1908 -0.0000 -2.8661 0.0000 4 F :s 0.9190 -1.5634 0.0000 4.7666 -0.0000 5 F :s 8.8956 -0.0093 -0.0000 0.9717 -0.0000 6 F :pz -0.1691 0.0287 -0.0000 -0.3281 -0.0000 7 F :pz -0.4135 3.2936 -0.0000 0.7410 0.0000 8 F :pz 1.9059 -12.8741 0.0000 -4.8089 -0.0000 9 F :pz -2.1769 -0.0174 0.0000 0.7353 0.0000 10 F :dxx -0.0681 0.0311 -0.0251 -0.1055 -0.0752 11 F :dyy -0.0681 0.0311 0.0251 -0.1055 0.0752 12 F :dzz -0.0658 0.0068 0.0000 -0.0496 0.0000 13 F :dxx -0.1876 0.0473 -0.0083 -0.2186 -0.0056 14 F :dyy -0.1876 0.0473 0.0083 -0.2186 0.0056 15 F :dzz -0.1392 0.1970 0.0000 -0.2032 -0.0000 16 F :dxx -1.7996 0.2819 0.0459 -0.6308 0.2868 17 F :dyy -1.7996 0.2819 -0.0459 -0.6308 -0.2868 18 F :dzz -1.1662 2.0771 -0.0000 -0.9822 0.0000 19 F :fxxz -0.0099 0.0262 -0.0280 0.0638 0.0111 20 F :fyyz -0.0099 0.0262 0.0280 0.0638 -0.0111 21 F :fzzz -0.0064 0.0258 -0.0000 0.0547 0.0000 22 F :fxxz -0.1927 1.2684 0.3628 0.7263 -0.1518 23 F :fyyz -0.1927 1.2684 -0.3628 0.7263 0.1518 24 F :fzzz -0.2044 1.2871 -0.0000 0.7607 0.0000 25 F :g500 -0.0210 0.0198 -0.0169 -0.0430 -0.0477 26 F :g500 -0.0419 0.0397 -0.0000 -0.0859 -0.0000 27 F :g500 -0.0569 0.0079 -0.0117 -0.0447 -0.0525 28 F :g500 -0.0210 0.0198 0.0169 -0.0430 0.0477 29 F :g500 -0.0569 0.0079 0.0117 -0.0447 0.0525 30 F :g500 -0.0308 -0.0095 0.0000 -0.0082 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908 2 F :px -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094 3 F :px -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009 4 F :px 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402 5 F :dxz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460 6 F :dxz -0.0002 0.0012 0.0877 0.0676 -0.0000 -0.0018 -0.0064 7 F :dxz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585 8 F :fxxx 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191 9 F :fxyy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191 10 F :fxzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335 11 F :fxxx 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044 12 F :fxyy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044 13 F :fxzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410 14 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942 15 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942 16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849 Orbital 8 9 10 11 1 F :px -0.0113 0.0000 0.7873 5.2127 2 F :px 0.5608 -0.0000 -0.3622 -2.3727 3 F :px -2.1285 -0.0000 -1.0958 -6.0476 4 F :px -0.0679 -0.0000 -0.1697 -0.9691 5 F :dxz -0.1006 0.0000 0.0195 0.0029 6 F :dxz 0.0752 -0.0000 -0.0643 -0.2471 7 F :dxz 0.9812 -0.0000 0.1893 -0.0169 8 F :fxxx -0.0025 0.0029 0.0486 0.0261 9 F :fxyy -0.0025 -0.0087 0.0486 0.0261 10 F :fxzz 0.0397 0.0000 -0.0962 0.0895 11 F :fxxx 0.3820 0.0002 0.1153 0.5969 12 F :fxyy 0.3820 -0.0006 0.1153 0.5969 13 F :fxzz -0.3336 0.0000 0.0393 0.5881 14 F :g500 -0.0601 -0.1445 -0.1611 0.0523 15 F :g500 -0.0601 0.4335 -0.1611 0.0523 16 F :g500 -0.0828 0.0000 0.2144 0.0072 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908 2 F :py -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094 3 F :py -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009 4 F :py 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402 5 F :dyz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460 6 F :dyz -0.0002 0.0012 0.0877 0.0676 0.0000 -0.0018 -0.0064 7 F :dyz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585 8 F :fxxy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191 9 F :fyyy 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191 10 F :fyzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335 11 F :fxxy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044 12 F :fyyy 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044 13 F :fyzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410 14 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942 15 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942 16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849 Orbital 8 9 10 11 1 F :py -0.0113 0.0000 0.7873 5.2127 2 F :py 0.5608 -0.0000 -0.3622 -2.3727 3 F :py -2.1285 -0.0000 -1.0958 -6.0476 4 F :py -0.0679 -0.0000 -0.1697 -0.9691 5 F :dyz -0.1006 0.0000 0.0195 0.0029 6 F :dyz 0.0752 -0.0000 -0.0643 -0.2471 7 F :dyz 0.9812 -0.0000 0.1893 -0.0169 8 F :fxxy -0.0025 -0.0087 0.0486 0.0261 9 F :fyyy -0.0025 0.0029 0.0486 0.0261 10 F :fyzz 0.0397 0.0000 -0.0962 0.0895 11 F :fxxy 0.3820 -0.0006 0.1153 0.5969 12 F :fyyy 0.3820 0.0002 0.1153 0.5969 13 F :fyzz -0.3336 0.0000 0.0393 0.5881 14 F :g500 -0.0601 0.4335 -0.1611 0.0523 15 F :g500 -0.0601 -0.1445 -0.1611 0.0523 16 F :g500 -0.0828 0.0000 0.2144 0.0072 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0058 -0.0502 0.1504 0.0000 0.0050 -0.1924 0.0473 2 F :dxy 0.0735 -0.0165 0.0112 -0.0000 -0.0935 4.0040 -0.7762 3 F :dxy 0.7896 0.0917 -0.5735 -0.0000 0.0394 0.1280 -0.0790 4 F :fxyz -0.0022 -0.0560 -0.0222 -0.0000 -0.0650 -0.1453 -0.8142 5 F :fxyz 0.0169 0.7257 0.3037 0.0000 -0.0260 0.0558 0.4131 6 F :g500 -0.0165 -0.0338 0.0954 -0.2041 -0.0691 -0.5076 0.1093 7 F :g500 -0.0165 -0.0338 0.0954 0.2041 -0.0691 -0.5076 0.1093 8 F :g500 -0.0160 -0.0234 0.1050 0.0000 0.4734 -0.5050 0.0483 Orbital 8 1 F :dxy -3.7926 2 F :dxy 15.3429 3 F :dxy -0.4740 5 F :fxyz 0.0102 6 F :g500 -1.6348 7 F :g500 -1.6348 8 F :g500 -1.6324 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Wed Jan 22 20:02:35 2020 Host name : nazare065.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.4144770752783984 Iter. 1: Coupled cluster CC2 energy : -199.4144318631669819 Iter. 2: Coupled cluster CC2 energy : -199.4221470618830665 Iter. 3: Coupled cluster CC2 energy : -199.4236623869661003 Iter. 4: Coupled cluster CC2 energy : -199.4235599339810108 Iter. 5: Coupled cluster CC2 energy : -199.4235431806056056 Iter. 6: Coupled cluster CC2 energy : -199.4235551534206650 Iter. 7: Coupled cluster CC2 energy : -199.4235549157239120 Iter. 8: Coupled cluster CC2 energy : -199.4235548896059811 Iter. 9: Coupled cluster CC2 energy : -199.4235548780108900 Iter. 10: Coupled cluster CC2 energy : -199.4235548808670160 CC2 energy converged to within 0.10D-07 is -199.423554880867 Final 2-norm of the CC vector function: 3.95644864D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7661907968 Total MP2 energy: -199.4144770753 Total CC2 energy: -199.4235548809 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8845561811 24.0699981002 2 0.8869760858 24.1358470549 3 0.8979174236 24.4335760011 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.538998699731280 @@ 1 2 -198.536578795098194 @@ 1 3 -198.525637457315725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4472 % Double Excitation Contribution : 5.5528 % ||T1||/||T2|| : 4.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.763369 | | 2 2 | 1 1 | 82 | | 0.364691 | | 3 3 | 1 1 | 97 | | 0.364691 | | 5 5 | 1 2 | 140 | | 0.196021 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.064766 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.084065 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.084065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194368 Printed all double excitations greater than 0.047129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9993 % Double Excitation Contribution : 5.0007 % ||T1||/||T2|| : 4.3586 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 | 82 | | 0.642573 | | 3 3 | 1 1 | 97 | | -0.642573 | | 6 6 | 1 1 | 168 | | -0.245735 | | 7 7 | 1 1 | 183 | | 0.245735 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.103833 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.103833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0701 % Double Excitation Contribution : 6.9299 % ||T1||/||T2|| : 3.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.528520 | | 2 2 | 1 1 | 82 | | -0.348235 | | 3 3 | 1 1 | 97 | | -0.348235 | | 6 6 | 1 1 | 168 | | -0.438795 | | 7 7 | 1 1 | 183 | | -0.438795 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.086633 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.086633 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.090625 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.090625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.052649 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8269795140 22.5032572886 2 0.8646194926 23.5274932088 3 0.8647671251 23.5315104920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.596575366890960 @@ 1 2 -198.558935388258732 @@ 1 3 -198.558787755810783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7687 % Double Excitation Contribution (+/-): 0.5222 % / 0.7092 % ||T1||/||T2|| : 8.9562 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 | 82 | | 0.502999 | | 3 3 | 1 1 | 97 | | 0.502999 | | 5 5 | 1 2 | 140 | | -0.232524 | | 6 6 | 1 1 | 168 | | -0.430562 | | 7 7 | 1 1 | 183 | | -0.430562 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.024205 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.024205 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.034836 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.034836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7374 % Double Excitation Contribution (+/-): 0.3627 % / 0.8999 % ||T1||/||T2|| : 8.8432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.829368 | | 5 5 | 1 2 | 140 | | -0.507936 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.030037 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.027744 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.029786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4783 % Double Excitation Contribution (+/-): 0.5122 % / 1.0095 % ||T1||/||T2|| : 8.0447 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 | 82 | | 0.569742 | | 3 3 | 1 1 | 97 | | -0.569742 | | 6 6 | 1 1 | 168 | | -0.405274 | | 7 7 | 1 1 | 183 | | 0.405274 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.034961 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.034961 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.039101 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.039101 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.025087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024671 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1680332129 4.5724163156 2 0.7427545879 20.2113804648 3 0.7893797707 21.4801162271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.255521667991331 @@ 2 2 -198.680800292977864 @@ 2 3 -198.634175110203728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3717 % Double Excitation Contribution : 4.6283 % ||T1||/||T2|| : 4.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.962649 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.141906 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.049551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6689 % Double Excitation Contribution : 6.3311 % ||T1||/||T2|| : 3.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.952710 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.135549 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.054793 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193565 Printed all double excitations greater than 0.050323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4967 % Double Excitation Contribution : 7.5033 % ||T1||/||T2|| : 3.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955506 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.056471 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.059876 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.179414 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.060793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054784 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1226995092 3.3388234880 2 0.7277623522 19.8034209782 3 0.7735288831 21.0487916350 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.300855371638164 @@ 2 2 -198.695792528704203 @@ 2 3 -198.650025997787935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7093 % Double Excitation Contribution (+/-): 0.3054 % / 0.9852 % ||T1||/||T2|| : 8.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.976422 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.025602 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.059765 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.023110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0307 % Double Excitation Contribution (+/-): 0.7009 % / 1.2684 % ||T1||/||T2|| : 7.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.318028 | | 5 6 | 2 1 | 112 | | 0.920252 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.059230 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.058905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5243 % Double Excitation Contribution (+/-): 1.3782 % / 2.0975 % ||T1||/||T2|| : 5.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.924880 | | 5 6 | 2 1 | 112 | | -0.283043 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.084086 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.044208 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.045434 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.094421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1680332129 4.5724163156 2 0.7427545879 20.2113804648 3 0.7893797707 21.4801162271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.255521667991331 @@ 3 2 -198.680800292977864 @@ 3 3 -198.634175110203728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3717 % Double Excitation Contribution : 4.6283 % ||T1||/||T2|| : 4.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.962649 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.141906 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.049551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6689 % Double Excitation Contribution : 6.3311 % ||T1||/||T2|| : 3.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.952710 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.135549 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.054793 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193565 Printed all double excitations greater than 0.050323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4967 % Double Excitation Contribution : 7.5033 % ||T1||/||T2|| : 3.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955506 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.056471 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.059876 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.179414 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.060793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054784 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1226995092 3.3388234880 2 0.7277623522 19.8034209782 3 0.7735288831 21.0487916350 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.300855371638164 @@ 3 2 -198.695792528704175 @@ 3 3 -198.650025997787935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7093 % Double Excitation Contribution (+/-): 0.3054 % / 0.9852 % ||T1||/||T2|| : 8.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.976422 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.059765 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.023110 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0307 % Double Excitation Contribution (+/-): 0.7009 % / 1.2684 % ||T1||/||T2|| : 7.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.318028 | | 5 7 | 2 1 | 120 | | 0.920252 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.059230 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.058905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5243 % Double Excitation Contribution (+/-): 1.3782 % / 2.0975 % ||T1||/||T2|| : 5.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.924880 | | 5 7 | 2 1 | 120 | | -0.283043 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.084086 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.044208 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.045434 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.094421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8869765037 24.1358584283 2 0.8877541295 24.1570187006 3 0.8987668741 24.4566907267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.536578377134617 @@ 4 2 -198.535800751412438 @@ 4 3 -198.524788006754591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4896 % Double Excitation Contribution : 5.5104 % ||T1||/||T2|| : 4.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.640616 | | 3 2 | 1 1 | 25 | | 0.641063 | | 6 7 | 1 1 | 86 | | -0.244966 | | 7 6 | 1 1 | 71 | | -0.245223 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.103585 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.103515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1823 % Double Excitation Contribution : 4.8177 % ||T1||/||T2|| : 4.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.614314 | | 3 2 | 1 1 | 25 | | 0.614220 | | 6 7 | 1 1 | 86 | | 0.310500 | | 7 6 | 1 1 | 71 | | -0.310446 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.094352 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.094363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195123 Printed all double excitations greater than 0.043898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3720 % Double Excitation Contribution : 7.6280 % ||T1||/||T2|| : 3.4799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.207614 | | 3 2 | 1 1 | 25 | | 0.207570 | | 6 7 | 1 1 | 86 | | 0.645882 | | 7 6 | 1 1 | 71 | | 0.645821 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.109379 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.109392 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.080228 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.080238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.192221 Printed all double excitations greater than 0.055238 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8647673917 23.5315177471 2 0.8877523247 24.1569695901 3 0.8974683699 24.4213566304 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.558787489191246 @@ 4 2 -198.535802556188401 @@ 4 3 -198.526086510939166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4783 % Double Excitation Contribution (+/-): 0.5122 % / 1.0095 % ||T1||/||T2|| : 8.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.569736 | | 3 2 | 1 1 | 25 | | 0.569744 | | 6 7 | 1 1 | 86 | | -0.405273 | | 7 6 | 1 1 | 71 | | -0.405281 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.034961 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.034961 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.039101 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.039101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0779 % Double Excitation Contribution (+/-): 0.6452 % / 1.2769 % ||T1||/||T2|| : 7.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.628712 | | 3 2 | 1 1 | 25 | | 0.628699 | | 6 7 | 1 1 | 86 | | 0.304797 | | 7 6 | 1 1 | 71 | | -0.304820 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.043857 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.043860 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.048705 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.048709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2468 % Double Excitation Contribution (+/-): 1.5255 % / 2.2276 % ||T1||/||T2|| : 5.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.388368 | | 3 2 | 1 1 | 25 | | 0.388345 | | 6 7 | 1 1 | 86 | | 0.573233 | | 7 6 | 1 1 | 71 | | 0.573188 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.050690 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.050694 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.050075 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.053754 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.050079 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.053758 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.054724 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.054729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038746 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5412957325 14.7294061475 2 0.7721622964 21.0116049189 3 0.8312178326 22.6185878041 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.882259148396287 @@ 5 2 -198.651392584499320 @@ 5 3 -198.592337048302397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5850 % Double Excitation Contribution : 3.4150 % ||T1||/||T2|| : 5.3181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.256102 | | 3 7 | 1 1 | 184 | | -0.256102 | | 5 1 | 1 3 | 57 | | 0.892385 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.079156 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.039148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3007 % Double Excitation Contribution : 5.6993 % ||T1||/||T2|| : 4.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.684748 | | 3 7 | 1 1 | 184 | | 0.684748 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.102063 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.102063 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.071553 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.071553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1654 % Double Excitation Contribution : 6.8346 % ||T1||/||T2|| : 3.6921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.599249 | | 3 7 | 1 1 | 184 | | 0.599249 | | 5 1 | 1 3 | 57 | | 0.298242 | | 5 1 | 2 3 | 58 | | 0.283356 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.110081 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.110081 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.067231 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.055501 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.055501 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.067231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193044 Printed all double excitations greater than 0.052286 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575346127 7.0078732940 2 0.7380980691 20.0846701438 3 0.7593174418 20.6620786458 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.166020268150447 @@ 5 2 -198.685456811734184 @@ 5 3 -198.664237439079699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5001 % Double Excitation Contribution (+/-): 0.1299 % / 0.3701 % ||T1||/||T2|| : 14.1080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.974848 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.014770 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1529 % Double Excitation Contribution (+/-): 0.7978 % / 1.0493 % ||T1||/||T2|| : 7.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.685691 | | 3 7 | 1 1 | 184 | | 0.685691 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.048870 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.048870 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.043591 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.043591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8948 % Double Excitation Contribution (+/-): 0.7919 % / 1.3133 % ||T1||/||T2|| : 6.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.695066 | | 3 7 | 1 1 | 184 | | -0.695066 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.050447 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.050447 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.029319 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.029319 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.046731 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.046731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029019 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2909026012 7.9158624481 2 0.6666113109 18.1394165003 3 0.8543400017 23.2477740330 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.132652279698704 @@ 6 2 -198.756943569940660 @@ 6 3 -198.569214879138116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9004 % Double Excitation Contribution : 6.0996 % ||T1||/||T2|| : 3.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.955993 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.057670 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.174763 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.055043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0731 % Double Excitation Contribution : 5.9269 % ||T1||/||T2|| : 3.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.960617 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.051542 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.141546 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.059701 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.049740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9142 % Double Excitation Contribution : 5.0858 % ||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 | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.641694 | | 5 2 | 2 1 | 47 | | 0.721701 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.058191 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.054009 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.083853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045104 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2565160869 6.9801577954 2 0.6541820006 17.8011977619 3 0.8447242122 22.9861150901 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.167038794014644 @@ 6 2 -198.769372880254025 @@ 6 3 -198.578830668648578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4898 % Double Excitation Contribution (+/-): 0.3027 % / 1.2075 % ||T1||/||T2|| : 8.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.976323 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.026707 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.071222 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.027239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7979 % Double Excitation Contribution (+/-): 0.8392 % / 1.3629 % ||T1||/||T2|| : 6.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.976469 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.069803 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.065139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8985 % Double Excitation Contribution (+/-): 0.7526 % / 1.3489 % ||T1||/||T2|| : 6.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.609322 | | 5 2 | 2 1 | 47 | | 0.765821 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.054009 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.049150 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.031972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2909026012 7.9158624481 2 0.6666113109 18.1394165003 3 0.8543400017 23.2477740330 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.132652279698704 @@ 7 2 -198.756943569940660 @@ 7 3 -198.569214879138116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9004 % Double Excitation Contribution : 6.0996 % ||T1||/||T2|| : 3.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.955993 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.057670 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.174763 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.055043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0731 % Double Excitation Contribution : 5.9269 % ||T1||/||T2|| : 3.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.960617 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.051542 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.141546 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.059701 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.049740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9142 % Double Excitation Contribution : 5.0858 % ||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 | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.641694 | | 5 3 | 2 1 | 55 | | 0.721701 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.058191 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.054009 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.083853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045104 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2565160869 6.9801577954 2 0.6541820006 17.8011977619 3 0.8447242122 22.9861150901 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.167038794014644 @@ 7 2 -198.769372880253997 @@ 7 3 -198.578830668648607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4898 % Double Excitation Contribution (+/-): 0.3027 % / 1.2075 % ||T1||/||T2|| : 8.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.976323 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.026707 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.071222 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.027239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7979 % Double Excitation Contribution (+/-): 0.8392 % / 1.3629 % ||T1||/||T2|| : 6.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.976469 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.069803 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.065139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8985 % Double Excitation Contribution (+/-): 0.7526 % / 1.3489 % ||T1||/||T2|| : 6.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.609322 | | 5 3 | 2 1 | 55 | | 0.765821 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.054009 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.049150 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.031972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7721625782 21.0116125889 2 0.7738065661 21.0563477734 3 1.0127134497 27.5573347751 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.651392302633411 @@ 8 2 -198.649748314802622 @@ 8 3 -198.410841431142444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3008 % Double Excitation Contribution : 5.6992 % ||T1||/||T2|| : 4.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.684742 | | 3 6 | 1 1 | 71 | | 0.684755 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.102064 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.102062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4659 % Double Excitation Contribution : 5.5341 % ||T1||/||T2|| : 4.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685144 | | 3 6 | 1 1 | 71 | | -0.685131 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.102111 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.102113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5575 % Double Excitation Contribution : 7.4425 % ||T1||/||T2|| : 3.5265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.678823 | | 7 2 | 1 1 | 25 | | 0.679217 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.127469 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.127385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.192414 Printed all double excitations greater than 0.054562 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7593192027 20.6621265631 2 0.7739710200 21.0608227933 3 1.0047007967 27.3392993941 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.664235678150533 @@ 8 2 -198.649583860839357 @@ 8 3 -198.418854084201058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8948 % Double Excitation Contribution (+/-): 0.7919 % / 1.3133 % ||T1||/||T2|| : 6.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.695101 | | 3 6 | 1 1 | 71 | | 0.695031 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.050443 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.050449 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.046727 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.046733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7084 % Double Excitation Contribution (+/-): 0.8554 % / 1.4363 % ||T1||/||T2|| : 6.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.696774 | | 3 6 | 1 1 | 71 | | 0.696831 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.051930 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.051927 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.048134 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.048131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8466 % Double Excitation Contribution (+/-): 1.2346 % / 1.9188 % ||T1||/||T2|| : 5.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.693517 | | 7 2 | 1 1 | 25 | | 0.693572 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.059507 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.065351 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.059500 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.065344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035516 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4235548808670160 Iter. 1: Coupled cluster CCSD energy : -199.4014748440438609 Iter. 2: Coupled cluster CCSD energy : -199.4110123660862257 Iter. 3: Coupled cluster CCSD energy : -199.4142926018053572 Iter. 4: Coupled cluster CCSD energy : -199.4144954574515509 Iter. 5: Coupled cluster CCSD energy : -199.4145562146387931 Iter. 6: Coupled cluster CCSD energy : -199.4145485364380477 Iter. 7: Coupled cluster CCSD energy : -199.4145401950095504 Iter. 8: Coupled cluster CCSD energy : -199.4145379940821385 Iter. 9: Coupled cluster CCSD energy : -199.4145366771555246 Iter. 10: Coupled cluster CCSD energy : -199.4145365405694861 Iter. 11: Coupled cluster CCSD energy : -199.4145363337903518 Iter. 12: Coupled cluster CCSD energy : -199.4145363425271000 CCSD energy converged to within 0.10D-07 is -199.414536342527 Final 2-norm of the CC vector function: 5.26071410D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7661907968 Total RSTAR energy: -199.4235548809 Total CCSD energy: -199.4145363425 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5069194715 13.7939805034 2 0.5132714524 13.9668266944 3 0.8706491595 23.6915687900 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.907616870992541 @@ 1 2 -198.901264890159865 @@ 1 3 -198.543887183072769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2667 % Double Excitation Contribution : 99.7333 % ||T1||/||T2|| : 0.0517 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 | 82 | | -0.018879 | | 3 3 | 1 1 | 97 | | 0.018879 | | 6 6 | 1 1 | 168 | | -0.028684 | | 7 7 | 1 1 | 183 | | 0.028684 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585435 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585435 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.328390 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.328390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.010329 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5675 % Double Excitation Contribution : 99.4325 % ||T1||/||T2|| : 0.0755 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 | 82 | | 0.019899 | | 3 3 | 1 1 | 97 | | 0.019899 | | 5 5 | 1 2 | 140 | | -0.052531 | | 6 6 | 1 1 | 168 | | 0.029178 | | 7 7 | 1 1 | 183 | | 0.029178 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.577233 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.577233 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.339803 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.339803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.015067 Printed all double excitations greater than 0.199432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8363 % Double Excitation Contribution : 25.1637 % ||T1||/||T2|| : 1.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.546802 | | 5 5 | 1 2 | 140 | | 0.634371 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.111326 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.372983 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.178576 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.112357 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.112357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.173016 Printed all double excitations greater than 0.100327 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8259979953 22.4765488070 2 0.8580289548 23.3481555512 3 0.8679004005 23.6167712538 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.588538347219583 @@ 1 2 -198.556507387770552 @@ 1 3 -198.546635942034754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.3802 % / 0.9157 % ||T1||/||T2|| : 8.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.209954 | | 2 2 | 1 1 | 82 | | 0.486703 | | 3 3 | 1 1 | 97 | | 0.486703 | | 5 5 | 1 2 | 140 | | -0.277760 | | 6 6 | 1 1 | 168 | | -0.430242 | | 7 7 | 1 1 | 183 | | -0.430242 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.037816 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.037816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4492 % Double Excitation Contribution (+/-): 0.2511 % / 1.2997 % ||T1||/||T2|| : 7.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.776158 | | 5 5 | 1 2 | 140 | | -0.585659 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.045925 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.042944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6035 % Double Excitation Contribution (+/-): 0.3007 % / 1.0958 % ||T1||/||T2|| : 8.4028 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 | 82 | | 0.538643 | | 3 3 | 1 1 | 97 | | -0.538643 | | 6 6 | 1 1 | 168 | | -0.445777 | | 7 7 | 1 1 | 183 | | 0.445777 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.037439 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023635 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1638956883 4.4598285451 2 0.7608243937 20.7030848934 3 0.8173926997 22.2423868008 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.250640654212702 @@ 2 2 -198.653711948824565 @@ 2 3 -198.597143642871202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3800 % Double Excitation Contribution : 6.6200 % ||T1||/||T2|| : 3.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.951494 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.196153 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.054803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193267 Printed all double excitations greater than 0.051459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9234 % Double Excitation Contribution : 5.0766 % ||T1||/||T2|| : 4.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.288922 | | 5 6 | 2 1 | 112 | | 0.915258 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.099978 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.053341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5826 % Double Excitation Contribution : 8.4174 % ||T1||/||T2|| : 3.2985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.908007 | | 5 6 | 2 1 | 112 | | -0.261402 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.070924 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.074773 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.192471 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.061787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058025 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190889197 3.2405743489 2 0.7380583980 20.0835906368 3 0.8045163394 21.8920032142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.295447422835053 @@ 2 2 -198.676477944549077 @@ 2 3 -198.610020003140335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.2020 % / 1.3256 % ||T1||/||T2|| : 8.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.973887 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.029010 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.077611 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.025475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.3740 % / 1.2043 % ||T1||/||T2|| : 7.8969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.475094 | | 5 6 | 2 1 | 112 | | 0.849397 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.030767 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036600 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8856 % Double Excitation Contribution (+/-): 0.8224 % / 2.2920 % ||T1||/||T2|| : 5.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.840834 | | 1 2 | 2 1 | 47 | | -0.205997 | | 5 6 | 2 1 | 112 | | -0.454633 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.059894 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.038759 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.037011 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.043857 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.098368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035295 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1638956883 4.4598285451 2 0.7608243937 20.7030848934 3 0.8173926997 22.2423868008 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.250640654212731 @@ 3 2 -198.653711948824565 @@ 3 3 -198.597143642871231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3800 % Double Excitation Contribution : 6.6200 % ||T1||/||T2|| : 3.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.951494 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.196153 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.054803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193267 Printed all double excitations greater than 0.051459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9234 % Double Excitation Contribution : 5.0766 % ||T1||/||T2|| : 4.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.288922 | | 5 7 | 2 1 | 120 | | 0.915258 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.099978 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.053341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5826 % Double Excitation Contribution : 8.4174 % ||T1||/||T2|| : 3.2985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.908007 | | 5 7 | 2 1 | 120 | | -0.261402 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.070924 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.074773 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.192471 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.061787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058025 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190889197 3.2405743489 2 0.7380583980 20.0835906368 3 0.8045163394 21.8920032142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.295447422835053 @@ 3 2 -198.676477944549077 @@ 3 3 -198.610020003140335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.2020 % / 1.3256 % ||T1||/||T2|| : 8.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.973887 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.077611 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.025475 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.029010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.3740 % / 1.2043 % ||T1||/||T2|| : 7.8969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.475094 | | 5 7 | 2 1 | 120 | | 0.849397 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.030767 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036600 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8856 % Double Excitation Contribution (+/-): 0.8224 % / 2.2920 % ||T1||/||T2|| : 5.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.840834 | | 1 3 | 2 1 | 55 | | -0.205997 | | 5 7 | 2 1 | 120 | | -0.454633 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.059894 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.038759 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.037011 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.043857 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.098368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5069182946 13.7939484780 2 0.8922954171 24.2805934232 3 0.8933063941 24.3081035065 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.907618047905288 @@ 4 2 -198.522240925437131 @@ 4 3 -198.521229948449360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1402 % Double Excitation Contribution : 99.8598 % ||T1||/||T2|| : 0.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013689 | | 3 2 | 1 1 | 25 | | -0.013689 | | 6 7 | 1 1 | 86 | | -0.020800 | | 7 6 | 1 1 | 71 | | -0.020800 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.848977 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.476241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.007490 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6720 % Double Excitation Contribution : 5.3280 % ||T1||/||T2|| : 4.2153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.536636 | | 3 2 | 1 1 | 25 | | 0.536636 | | 6 7 | 1 1 | 86 | | -0.427972 | | 7 6 | 1 1 | 71 | | -0.427972 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.057693 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.074687 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.074687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5215 % Double Excitation Contribution : 4.4785 % ||T1||/||T2|| : 4.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.531840 | | 3 2 | 1 1 | 25 | | 0.531839 | | 6 7 | 1 1 | 86 | | 0.438197 | | 7 6 | 1 1 | 71 | | -0.438197 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.073763 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.073763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042325 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4954020197 13.4805746953 2 0.8678987478 23.6167262811 3 0.8904496990 24.2303688793 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.919134322871031 @@ 4 2 -198.546637594751161 @@ 4 3 -198.524086643521770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5236 % Double Excitation Contribution (+/-): 0.1238 % / 99.3526 % ||T1||/||T2|| : 0.0725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.023452 | | 3 2 | 1 1 | 25 | | -0.023452 | | 6 7 | 1 1 | 86 | | 0.041704 | | 7 6 | 1 1 | 71 | | -0.041704 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.869206 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.431505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.014472 Printed all double excitations greater than 0.199476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6034 % Double Excitation Contribution (+/-): 0.3012 % / 1.0955 % ||T1||/||T2|| : 8.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.538655 | | 3 2 | 1 1 | 25 | | 0.538654 | | 6 7 | 1 1 | 86 | | -0.445762 | | 7 6 | 1 1 | 71 | | -0.445764 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.037414 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.037414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8814 % Double Excitation Contribution (+/-): 0.2839 % / 1.8347 % ||T1||/||T2|| : 6.7971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.543772 | | 3 2 | 1 1 | 25 | | 0.543770 | | 6 7 | 1 1 | 86 | | 0.436813 | | 7 6 | 1 1 | 71 | | -0.436809 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.029790 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.067566 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.037361 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.037361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029111 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5388743846 14.6635179215 2 0.7888011763 21.4643718748 3 0.8598544380 23.3978294762 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.875661957880823 @@ 5 2 -198.625735166181499 @@ 5 3 -198.554681904559033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1547 % Double Excitation Contribution : 4.8453 % ||T1||/||T2|| : 4.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.245769 | | 3 7 | 1 1 | 184 | | -0.245769 | | 5 1 | 1 3 | 57 | | 0.888178 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.108912 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.060306 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.060306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9251 % Double Excitation Contribution : 5.0749 % ||T1||/||T2|| : 4.3249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.683633 | | 3 7 | 1 1 | 184 | | 0.683633 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091306 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091306 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061403 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6214 % Double Excitation Contribution : 6.3786 % ||T1||/||T2|| : 3.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.589346 | | 3 7 | 1 1 | 184 | | 0.589346 | | 5 1 | 1 3 | 57 | | 0.275462 | | 5 1 | 2 3 | 58 | | 0.359739 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.095082 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.095082 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.065450 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.059461 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.052880 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050512 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417462901 6.5782511818 2 0.5437802135 14.7970123161 3 0.5457942041 14.8518157863 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.172790052405418 @@ 5 2 -198.870756128998465 @@ 5 3 -198.868742138466899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4427 % Double Excitation Contribution (+/-): 0.1177 % / 0.4397 % ||T1||/||T2|| : 13.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.973823 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003259 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008112 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009739 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004272 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010928 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005564 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003972 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007880 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003374 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007880 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003374 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003011 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003244 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.007798 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004947 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011025 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003172 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003107 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003107 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011637 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003897 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003600 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.004979 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003180 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.004979 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003180 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.008790 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004387 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009162 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003075 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003075 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010569 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003579 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005747 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004411 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005024 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003158 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006659 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004321 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003218 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003658 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004163 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005270 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003288 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003009 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004831 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003326 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003888 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003009 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004831 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003326 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003888 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003218 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003658 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004163 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005270 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003288 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003058 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003697 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003700 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003014 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004322 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.005359 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003951 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003054 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003263 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003186 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004201 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003951 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003054 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003263 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003186 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004201 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.004026 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004832 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.002995 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004081 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004248 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005768 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003399 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004494 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003944 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006019 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009107 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004081 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004248 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005768 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.002995 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003399 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004494 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006019 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009107 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003944 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006877 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004120 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004245 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003642 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.008607 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003046 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003517 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.003812 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004991 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003480 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004129 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005614 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003356 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006877 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004120 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004245 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003642 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.008607 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003046 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003517 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.003812 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004991 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003480 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004129 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005614 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0938 % Double Excitation Contribution (+/-): 0.1185 % / 98.7877 % ||T1||/||T2|| : 0.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.067599 | | 3 7 | 1 1 | 184 | | 0.067599 | | 6 2 | 1 1 | 85 | | -0.023810 | | 7 3 | 1 1 | 100 | | 0.023810 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.686207 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.686207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.020917 Printed all double excitations greater than 0.198903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4066 % Double Excitation Contribution (+/-): 0.1140 % / 98.4794 % ||T1||/||T2|| : 0.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.072837 | | 3 7 | 1 1 | 184 | | -0.072837 | | 5 1 | 1 2 | 29 | | 0.025790 | | 5 1 | 1 3 | 57 | | 0.032932 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.685024 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.685024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.023720 Printed all double excitations greater than 0.198588 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749188807 7.4809232890 2 0.6858800678 18.6637460472 3 0.8128702912 22.1193258075 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.139617461837389 @@ 6 2 -198.728656274713359 @@ 6 3 -198.601666051298366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3478 % Double Excitation Contribution : 11.6522 % ||T1||/||T2|| : 2.7536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.925922 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.070054 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.285355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.187987 Printed all double excitations greater than 0.068271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7995 % Double Excitation Contribution : 5.2005 % ||T1||/||T2|| : 4.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958429 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.047299 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.124109 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046861 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.047297 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.049886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7651 % Double Excitation Contribution : 80.2349 % ||T1||/||T2|| : 0.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.316412 | | 5 2 | 1 1 | 46 | | 0.249354 | | 5 2 | 2 1 | 47 | | -0.162611 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.842010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.088916 Printed all double excitations greater than 0.179148 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491168756 6.7788150152 2 0.6699634681 18.2306333370 3 0.7448378947 20.2680701281 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.165419466925499 @@ 6 2 -198.744572874431782 @@ 6 3 -198.669698447780348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7609 % Double Excitation Contribution (+/-): 0.1724 % / 2.0667 % ||T1||/||T2|| : 6.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.971188 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.032753 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.112641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197748 Printed all double excitations greater than 0.029927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2237 % Double Excitation Contribution (+/-): 0.4722 % / 1.3041 % ||T1||/||T2|| : 7.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.968400 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.062092 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.031757 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2053 % Double Excitation Contribution (+/-): 2.5979 % / 69.1968 % ||T1||/||T2|| : 0.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.356207 | | 1 6 | 6 1 | 117 | | -0.114530 | | 5 2 | 1 1 | 46 | | 0.333292 | | 5 2 | 2 1 | 47 | | -0.126427 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.781916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.106217 Printed all double excitations greater than 0.169464 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749188807 7.4809232890 2 0.6858800678 18.6637460472 3 0.8128702912 22.1193258075 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.139617461837418 @@ 7 2 -198.728656274713359 @@ 7 3 -198.601666051298366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3478 % Double Excitation Contribution : 11.6522 % ||T1||/||T2|| : 2.7536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.925922 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.070054 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.285355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.187987 Printed all double excitations greater than 0.068271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7995 % Double Excitation Contribution : 5.2005 % ||T1||/||T2|| : 4.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958429 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.047299 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.124109 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046861 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.047297 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.049886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7651 % Double Excitation Contribution : 80.2349 % ||T1||/||T2|| : 0.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.316412 | | 5 3 | 1 1 | 54 | | 0.249354 | | 5 3 | 2 1 | 55 | | -0.162611 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.842010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.088916 Printed all double excitations greater than 0.179148 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491168756 6.7788150152 2 0.6699634681 18.2306333370 3 0.7448378947 20.2680701281 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.165419466925528 @@ 7 2 -198.744572874431782 @@ 7 3 -198.669698447780348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7609 % Double Excitation Contribution (+/-): 0.1724 % / 2.0667 % ||T1||/||T2|| : 6.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.971188 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.032753 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.112641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197748 Printed all double excitations greater than 0.029927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2237 % Double Excitation Contribution (+/-): 0.4722 % / 1.3041 % ||T1||/||T2|| : 7.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.968400 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.062092 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.031757 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2053 % Double Excitation Contribution (+/-): 2.5979 % / 69.1968 % ||T1||/||T2|| : 0.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.356207 | | 1 7 | 6 1 | 125 | | -0.114530 | | 5 3 | 1 1 | 54 | | 0.333292 | | 5 3 | 2 1 | 55 | | -0.126427 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.781916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.106217 Printed all double excitations greater than 0.169464 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5411744432 14.7261056985 2 0.7888014453 21.4643791943 3 0.7912676498 21.5314880309 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.873361899328785 @@ 8 2 -198.625734897195315 @@ 8 3 -198.623268692754920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2565 % Double Excitation Contribution : 99.7435 % ||T1||/||T2|| : 0.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.032315 | | 3 6 | 1 1 | 71 | | 0.032315 | | 6 3 | 1 1 | 40 | | -0.012505 | | 7 2 | 1 1 | 25 | | 0.012505 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.689425 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.689425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.010129 Printed all double excitations greater than 0.199743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9251 % Double Excitation Contribution : 5.0749 % ||T1||/||T2|| : 4.3249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.683634 | | 3 6 | 1 1 | 71 | | 0.683633 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091300 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1164 % Double Excitation Contribution : 4.8836 % ||T1||/||T2|| : 4.4133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.683923 | | 3 6 | 1 1 | 71 | | -0.683923 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.091673 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044198 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5437798437 14.7970022535 2 0.7740482810 21.0629251722 3 0.7899934296 21.4968147358 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.870756498793867 @@ 8 2 -198.640488061497592 @@ 8 3 -198.624542912943042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0937 % Double Excitation Contribution (+/-): 0.1185 % / 98.7879 % ||T1||/||T2|| : 0.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.067597 | | 3 6 | 1 1 | 71 | | -0.067597 | | 6 3 | 1 1 | 40 | | -0.023808 | | 7 2 | 1 1 | 25 | | -0.023808 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.686209 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.686209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.020916 Printed all double excitations greater than 0.198903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3695 % Double Excitation Contribution (+/-): 0.4414 % / 1.1891 % ||T1||/||T2|| : 7.7673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691347 | | 3 6 | 1 1 | 71 | | 0.691347 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046129 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046129 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.034003 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.034003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2046 % Double Excitation Contribution (+/-): 0.4679 % / 1.3275 % ||T1||/||T2|| : 7.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.694764 | | 3 6 | 1 1 | 71 | | 0.694764 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046458 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.046458 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.033953 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.033953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026799 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4145363425271000 Iter. 1: Coupled cluster CC3 energy : -199.4378066813157204 Iter. 2: Coupled cluster CC3 energy : -199.4361534873102642 Iter. 3: Coupled cluster CC3 energy : -199.4375588306225211 Iter. 4: Coupled cluster CC3 energy : -199.4377039750459346 Iter. 5: Coupled cluster CC3 energy : -199.4376793548955504 Iter. 6: Coupled cluster CC3 energy : -199.4376782291280961 Iter. 7: Coupled cluster CC3 energy : -199.4376821012818937 Iter. 8: Coupled cluster CC3 energy : -199.4376778857246677 Iter. 9: Coupled cluster CC3 energy : -199.4376788191672745 Iter. 10: Coupled cluster CC3 energy : -199.4376784473916473 Iter. 11: Coupled cluster CC3 energy : -199.4376786770459660 Iter. 12: Coupled cluster CC3 energy : -199.4376786805317465 CC3 energy converged to within 0.10D-07 is -199.437678680532 Final 2-norm of the CC vector function: 6.99340336D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7661907968 Total RSTAR energy: -199.4145363425 Total CC3 energy: -199.4376786805 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.870649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3318595100 9.0303566295 2 0.3443437776 9.3700708329 3 0.7501509222 20.4126449596 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.105819170562995 @@ 1 2 -199.093334902921015 @@ 1 3 -198.687527758324336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1163 % Double Excitation Contribution : 99.8837 % ||T1||/||T2|| : 0.0341 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 | 82 | | -0.010805 | | 3 3 | 1 1 | 97 | | 0.010805 | | 6 6 | 1 1 | 168 | | -0.018360 | | 6 6 | 2 1 | 169 | | -0.007221 | | 7 7 | 1 1 | 183 | | 0.018360 | | 7 7 | 2 1 | 184 | | 0.007221 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.608228 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.608228 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.283720 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.283720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.006819 Printed all double excitations greater than 0.199884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2916 % Double Excitation Contribution : 99.7084 % ||T1||/||T2|| : 0.0541 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 | 82 | | 0.012473 | | 3 3 | 1 1 | 97 | | 0.012473 | | 5 5 | 1 2 | 140 | | -0.039789 | | 6 6 | 1 1 | 168 | | 0.018656 | | 7 7 | 1 1 | 183 | | 0.018656 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.591455 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.591455 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.313709 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.313709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.010800 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2588 % Double Excitation Contribution : 74.7412 % ||T1||/||T2|| : 0.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.476744 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.586424 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.177894 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.351572 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.351572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.100516 Printed all double excitations greater than 0.172906 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= 0.750151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335770 9.136765 2 0.347947 9.468110 3 0.754743 20.537605 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= 0.754743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335625 9.132809 2 0.347814 9.464512 3 0.754575 20.533040 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= 0.754575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335630 9.132947 2 0.347819 9.464640 3 0.754580 20.533168 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.683098604960946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1190 % Double Excitation Contribution : 99.8810 % ||T1||/||T2|| : 0.0345 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 | 82 | | -0.010992 | | 3 3 | 1 1 | 97 | | 0.010992 | | 6 6 | 1 1 | 168 | | -0.018608 | | 6 6 | 2 1 | 169 | | -0.007230 | | 7 7 | 1 1 | 183 | | 0.018608 | | 7 7 | 2 1 | 184 | | 0.007230 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.606785 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.606785 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.286190 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.286190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.006899 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2941 % Double Excitation Contribution : 99.7059 % ||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 | 82 | | 0.012642 | | 3 3 | 1 1 | 97 | | 0.012642 | | 5 5 | 1 2 | 140 | | -0.039775 | | 6 6 | 1 1 | 168 | | 0.018882 | | 7 7 | 1 1 | 183 | | 0.018882 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.590423 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.590423 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.315227 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.315227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.010846 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1682 % Double Excitation Contribution : 73.8318 % ||T1||/||T2|| : 0.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.485081 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.592164 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.180960 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.341616 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.341616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.102310 Printed all double excitations greater than 0.171851 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= 0.347819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347286 9.450120 2 0.358660 9.759648 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= 0.358660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346999 9.442331 2 0.358394 9.752396 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= 0.358394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347006 9.442515 2 0.358400 9.752569 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 -199.079278371818390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1270 % Double Excitation Contribution : 99.8730 % ||T1||/||T2|| : 0.0357 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 | 82 | | -0.011533 | | 3 3 | 1 1 | 97 | | 0.011533 | | 6 6 | 1 1 | 168 | | -0.019304 | | 6 6 | 2 1 | 169 | | -0.007260 | | 7 7 | 1 1 | 183 | | 0.019304 | | 7 7 | 2 1 | 184 | | 0.007260 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.602935 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.602935 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.292687 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.292687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.007127 Printed all double excitations greater than 0.199873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3025 % Double Excitation Contribution : 99.6975 % ||T1||/||T2|| : 0.0551 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 | 82 | | 0.013124 | | 3 3 | 1 1 | 97 | | 0.013124 | | 5 5 | 1 2 | 140 | | -0.039860 | | 6 6 | 1 1 | 168 | | 0.019539 | | 7 7 | 1 1 | 183 | | 0.019539 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.587629 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587629 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.319303 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.319303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.011001 Printed all double excitations greater than 0.199697 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347306 9.450678 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347298 9.450471 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.090380235032228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1272 % Double Excitation Contribution : 99.8728 % ||T1||/||T2|| : 0.0357 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 | 82 | | -0.011539 | | 3 3 | 1 1 | 97 | | 0.011539 | | 6 6 | 1 1 | 168 | | -0.019324 | | 6 6 | 2 1 | 169 | | -0.007260 | | 7 7 | 1 1 | 183 | | 0.019324 | | 7 7 | 2 1 | 184 | | 0.007260 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.602850 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.602850 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.292818 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.292818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.007132 Printed all double excitations greater than 0.199873 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.867900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8253402761 22.4586513570 2 0.8529269964 23.2093242019 3 0.8664134986 23.5763105941 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.612338404428328 @@ 1 2 -198.584751684140372 @@ 1 3 -198.571265181969608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9370 % Double Excitation Contribution (+/-): 0.5445 % / 1.5185 % ||T1||/||T2|| : 6.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.205308 | | 2 2 | 1 1 | 82 | | 0.488755 | | 3 3 | 1 1 | 97 | | 0.488755 | | 5 5 | 1 2 | 140 | | -0.311676 | | 6 6 | 1 1 | 168 | | -0.412817 | | 7 7 | 1 1 | 183 | | -0.412817 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031104 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031104 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052283 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0063 % Double Excitation Contribution (+/-): 0.5477 % / 2.4459 % ||T1||/||T2|| : 5.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.750631 | | 5 5 | 1 2 | 140 | | -0.602880 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.047846 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.047846 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.055810 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.034604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7479 % Double Excitation Contribution (+/-): 0.4050 % / 1.8472 % ||T1||/||T2|| : 6.5880 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 | 82 | | 0.553366 | | 3 3 | 1 1 | 97 | | -0.553366 | | 6 6 | 1 1 | 168 | | -0.422285 | | 7 7 | 1 1 | 183 | | 0.422285 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.033910 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.033910 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.053782 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.053782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030014 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= 0.866413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825337 22.458551 2 0.852928 23.209356 3 0.866409 23.576183 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.571269883261067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9370 % Double Excitation Contribution (+/-): 0.5445 % / 1.5185 % ||T1||/||T2|| : 6.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.205316 | | 2 2 | 1 1 | 82 | | 0.488756 | | 3 3 | 1 1 | 97 | | 0.488756 | | 5 5 | 1 2 | 140 | | -0.311670 | | 6 6 | 1 1 | 168 | | -0.412817 | | 7 7 | 1 1 | 183 | | -0.412817 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031104 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031104 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052283 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0063 % Double Excitation Contribution (+/-): 0.5477 % / 2.4459 % ||T1||/||T2|| : 5.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.750630 | | 5 5 | 1 2 | 140 | | -0.602882 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.047846 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.047846 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.055811 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.034604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7479 % Double Excitation Contribution (+/-): 0.4050 % / 1.8472 % ||T1||/||T2|| : 6.5880 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 | 82 | | 0.553366 | | 3 3 | 1 1 | 97 | | -0.553366 | | 6 6 | 1 1 | 168 | | -0.422285 | | 7 7 | 1 1 | 183 | | 0.422285 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.033910 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.033910 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.053782 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.053782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030014 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= 0.852928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825336 22.458545 2 0.852977 23.210674 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.584702079969958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9396 % Double Excitation Contribution (+/-): 0.5438 % / 1.5167 % ||T1||/||T2|| : 6.8945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.205496 | | 2 2 | 1 1 | 82 | | 0.488787 | | 3 3 | 1 1 | 97 | | 0.488787 | | 5 5 | 1 2 | 140 | | -0.311499 | | 6 6 | 1 1 | 168 | | -0.412819 | | 7 7 | 1 1 | 183 | | -0.412819 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031088 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031088 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052240 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0088 % Double Excitation Contribution (+/-): 0.5472 % / 2.4440 % ||T1||/||T2|| : 5.6949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.750609 | | 5 5 | 1 2 | 140 | | -0.602946 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.047814 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.047814 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.055798 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034590 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825333 22.458458 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.612345509658638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9516 % Double Excitation Contribution (+/-): 0.5408 % / 1.5076 % ||T1||/||T2|| : 6.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.204942 | | 2 2 | 1 1 | 82 | | 0.488907 | | 3 3 | 1 1 | 97 | | 0.488907 | | 5 5 | 1 2 | 140 | | -0.310793 | | 6 6 | 1 1 | 168 | | -0.413147 | | 7 7 | 1 1 | 183 | | -0.413147 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.030917 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.030917 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052082 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028625 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.817393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1589710398 4.3258220413 2 0.7570717647 20.6009706635 3 0.7626938051 20.7539541645 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.278707640766214 @@ 2 2 -198.680606915841992 @@ 2 3 -198.674984875456033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5418 % Double Excitation Contribution : 9.4582 % ||T1||/||T2|| : 3.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.936715 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.248505 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.065339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190307 Printed all double excitations greater than 0.061508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5241 % Double Excitation Contribution : 20.4759 % ||T1||/||T2|| : 1.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.241626 | | 5 6 | 2 1 | 112 | | 0.849203 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.091330 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.370215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.178353 Printed all double excitations greater than 0.090501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7751 % Double Excitation Contribution : 87.2249 % ||T1||/||T2|| : 0.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.245257 | | 5 6 | 2 1 | 112 | | 0.230716 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.868104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.071484 Printed all double excitations greater than 0.186789 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= 0.762694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159122 4.329929 2 0.757209 20.604714 3 0.764285 20.797247 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= 0.764285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159118 4.329826 2 0.757206 20.604615 3 0.764238 20.795970 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.673440809353821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5778 % Double Excitation Contribution : 9.4222 % ||T1||/||T2|| : 3.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.936914 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.247909 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.065242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7315 % Double Excitation Contribution : 15.2685 % ||T1||/||T2|| : 2.3557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.249056 | | 5 6 | 2 1 | 112 | | 0.876096 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.291800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.184099 Printed all double excitations greater than 0.078150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5623 % Double Excitation Contribution : 89.4377 % ||T1||/||T2|| : 0.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.071779 | | 5 6 | 1 1 | 111 | | 0.240515 | | 5 6 | 2 1 | 112 | | 0.184794 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.880966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.064999 Printed all double excitations greater than 0.189143 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= 0.757206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159138 4.330353 2 0.757220 20.605002 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.680458754298712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5824 % Double Excitation Contribution : 9.4176 % ||T1||/||T2|| : 3.1014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.936940 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.247829 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.065234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.190350 Printed all double excitations greater than 0.061376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2084 % Double Excitation Contribution : 14.7916 % ||T1||/||T2|| : 2.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.249908 | | 5 6 | 2 1 | 112 | | 0.878428 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.283492 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.079639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.184617 Printed all double excitations greater than 0.076920 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160637 4.371167 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160634 4.371084 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.277044280494096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9186 % Double Excitation Contribution : 9.0814 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.938794 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.242173 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.064324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060271 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.804516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172573643 3.1907351903 2 0.7051566477 19.1882884687 3 0.7354411485 20.0123716557 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.320421316272558 @@ 2 2 -198.732522032834112 @@ 2 3 -198.702237532028789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9141 % Double Excitation Contribution (+/-): 0.2284 % / 1.8576 % ||T1||/||T2|| : 6.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970837 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033813 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.098957 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7096 % Double Excitation Contribution (+/-): 4.2692 % / 81.0212 % ||T1||/||T2|| : 0.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.103595 | | 1 2 | 2 1 | 47 | | -0.151176 | | 1 2 | 6 1 | 51 | | -0.087574 | | 5 6 | 1 1 | 111 | | 0.290629 | | 5 6 | 2 1 | 112 | | 0.085718 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.854764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.076706 Printed all double excitations greater than 0.184706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1336 % Double Excitation Contribution (+/-): 0.5253 % / 2.3411 % ||T1||/||T2|| : 5.8212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.462634 | | 5 6 | 2 1 | 112 | | 0.851516 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.047983 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.067748 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.040444 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.037178 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.045784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197113 Printed all double excitations greater than 0.033861 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= 0.735441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117408 3.194840 2 0.707385 19.248924 3 0.735461 20.012906 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.702217877185575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution (+/-): 0.2279 % / 1.8483 % ||T1||/||T2|| : 6.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970906 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033708 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.098626 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8192 % Double Excitation Contribution (+/-): 4.2667 % / 80.9140 % ||T1||/||T2|| : 0.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.105641 | | 1 2 | 2 1 | 47 | | -0.152731 | | 1 2 | 6 1 | 51 | | -0.087693 | | 5 6 | 1 1 | 111 | | 0.290416 | | 5 6 | 2 1 | 112 | | 0.085957 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.853909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.076991 Printed all double excitations greater than 0.184587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0748 % Double Excitation Contribution (+/-): 0.5228 % / 2.4024 % ||T1||/||T2|| : 5.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.462232 | | 5 6 | 2 1 | 112 | | 0.851686 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.047321 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.072985 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.040729 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036499 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.044639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034206 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= 0.707385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117471 3.196561 2 0.708267 19.272931 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= 0.708267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117471 3.196548 2 0.708241 19.272225 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.729437411361175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9275 % Double Excitation Contribution (+/-): 0.2278 % / 1.8448 % ||T1||/||T2|| : 6.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970932 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033674 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.098498 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8593 % Double Excitation Contribution (+/-): 4.2658 % / 80.8749 % ||T1||/||T2|| : 0.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.106448 | | 1 2 | 2 1 | 47 | | -0.153381 | | 1 2 | 6 1 | 51 | | -0.087754 | | 5 6 | 1 1 | 111 | | 0.290292 | | 5 6 | 2 1 | 112 | | 0.085888 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.853591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.077096 Printed all double excitations greater than 0.184543 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118663 3.228993 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118663 3.228987 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 -199.319015586844529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9956 % Double Excitation Contribution (+/-): 0.2244 % / 1.7800 % ||T1||/||T2|| : 6.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971406 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032922 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.096188 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.029765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028315 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.817393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1589710398 4.3258220413 2 0.7570717647 20.6009706635 3 0.7626938051 20.7539541645 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.278707640766214 @@ 3 2 -198.680606915841992 @@ 3 3 -198.674984875456033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5418 % Double Excitation Contribution : 9.4582 % ||T1||/||T2|| : 3.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.936715 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.248505 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.065339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190307 Printed all double excitations greater than 0.061508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5241 % Double Excitation Contribution : 20.4759 % ||T1||/||T2|| : 1.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.241626 | | 5 7 | 2 1 | 120 | | 0.849203 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.091330 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.370215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.178353 Printed all double excitations greater than 0.090501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7751 % Double Excitation Contribution : 87.2249 % ||T1||/||T2|| : 0.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.245257 | | 5 7 | 2 1 | 120 | | 0.230716 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.868104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.071484 Printed all double excitations greater than 0.186789 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= 0.762694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159122 4.329929 2 0.757209 20.604714 3 0.764285 20.797247 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= 0.764285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159118 4.329826 2 0.757206 20.604615 3 0.764238 20.795970 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.673440809353821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5778 % Double Excitation Contribution : 9.4222 % ||T1||/||T2|| : 3.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.936914 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.247909 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.065242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7315 % Double Excitation Contribution : 15.2685 % ||T1||/||T2|| : 2.3557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.249056 | | 5 7 | 2 1 | 120 | | 0.876096 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.291800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.184099 Printed all double excitations greater than 0.078150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5623 % Double Excitation Contribution : 89.4377 % ||T1||/||T2|| : 0.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.071779 | | 5 7 | 1 1 | 119 | | 0.240515 | | 5 7 | 2 1 | 120 | | 0.184794 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.880966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.064999 Printed all double excitations greater than 0.189143 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= 0.757206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159138 4.330353 2 0.757220 20.605002 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.680458754298712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5824 % Double Excitation Contribution : 9.4176 % ||T1||/||T2|| : 3.1014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.936940 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.247829 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.065234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.190350 Printed all double excitations greater than 0.061376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2084 % Double Excitation Contribution : 14.7916 % ||T1||/||T2|| : 2.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.249908 | | 5 7 | 2 1 | 120 | | 0.878428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.283492 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.079639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.184617 Printed all double excitations greater than 0.076920 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160637 4.371167 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160634 4.371084 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.277044280494096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9186 % Double Excitation Contribution : 9.0814 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.938794 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.242173 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.064324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060271 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.804516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172573643 3.1907351903 2 0.7051566477 19.1882884687 3 0.7354411485 20.0123716557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.320421316272558 @@ 3 2 -198.732522032834083 @@ 3 3 -198.702237532028789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9141 % Double Excitation Contribution (+/-): 0.2284 % / 1.8576 % ||T1||/||T2|| : 6.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970837 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.098957 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030230 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7096 % Double Excitation Contribution (+/-): 4.2692 % / 81.0212 % ||T1||/||T2|| : 0.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.103595 | | 1 3 | 2 1 | 55 | | -0.151176 | | 1 3 | 6 1 | 59 | | -0.087574 | | 5 7 | 1 1 | 119 | | 0.290629 | | 5 7 | 2 1 | 120 | | 0.085718 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.854764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.076706 Printed all double excitations greater than 0.184706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1336 % Double Excitation Contribution (+/-): 0.5253 % / 2.3411 % ||T1||/||T2|| : 5.8212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.462634 | | 5 7 | 2 1 | 120 | | 0.851516 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.047983 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.067748 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.040444 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.037178 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.045784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197113 Printed all double excitations greater than 0.033861 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= 0.735441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117408 3.194840 2 0.707385 19.248924 3 0.735461 20.012906 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.702217877185575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution (+/-): 0.2279 % / 1.8483 % ||T1||/||T2|| : 6.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.098626 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030176 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8192 % Double Excitation Contribution (+/-): 4.2667 % / 80.9140 % ||T1||/||T2|| : 0.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.105641 | | 1 3 | 2 1 | 55 | | -0.152731 | | 1 3 | 6 1 | 59 | | -0.087693 | | 5 7 | 1 1 | 119 | | 0.290416 | | 5 7 | 2 1 | 120 | | 0.085957 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.853909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.076991 Printed all double excitations greater than 0.184587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0748 % Double Excitation Contribution (+/-): 0.5228 % / 2.4024 % ||T1||/||T2|| : 5.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.462232 | | 5 7 | 2 1 | 120 | | 0.851686 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.047321 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.072985 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.040729 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036499 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.044639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034206 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= 0.707385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117471 3.196561 2 0.708267 19.272931 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= 0.708267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117471 3.196548 2 0.708241 19.272225 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.729437411361175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9275 % Double Excitation Contribution (+/-): 0.2278 % / 1.8448 % ||T1||/||T2|| : 6.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970932 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.098498 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030157 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8593 % Double Excitation Contribution (+/-): 4.2658 % / 80.8749 % ||T1||/||T2|| : 0.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.106448 | | 1 3 | 2 1 | 55 | | -0.153381 | | 1 3 | 6 1 | 59 | | -0.087754 | | 5 7 | 1 1 | 119 | | 0.290292 | | 5 7 | 2 1 | 120 | | 0.085888 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.853591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.077096 Printed all double excitations greater than 0.184543 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118663 3.228993 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118663 3.228987 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 -199.319015586844529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9956 % Double Excitation Contribution (+/-): 0.2244 % / 1.7800 % ||T1||/||T2|| : 6.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971406 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.096188 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.029765 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028315 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.893306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3310958118 9.0095753458 2 0.7613064101 20.7162012275 3 0.8919102075 24.2701113377 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.106582868709921 @@ 4 2 -198.676372270402766 @@ 4 3 -198.545768473007200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution : 99.9391 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007812 | | 3 2 | 1 1 | 25 | | -0.007812 | | 6 7 | 1 1 | 86 | | -0.013285 | | 6 7 | 2 1 | 87 | | -0.005235 | | 7 6 | 1 1 | 71 | | -0.013285 | | 7 6 | 2 1 | 72 | | -0.005235 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882480 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.410698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.004935 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7350 % Double Excitation Contribution : 99.2650 % ||T1||/||T2|| : 0.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.054123 | | 3 2 | 1 1 | 25 | | -0.054123 | | 6 7 | 1 1 | 86 | | 0.024381 | | 7 6 | 1 1 | 71 | | 0.024381 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.406474 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.875808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.017147 Printed all double excitations greater than 0.199264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7444 % Double Excitation Contribution : 8.2556 % ||T1||/||T2|| : 3.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.555224 | | 3 2 | 1 1 | 25 | | 0.555501 | | 6 7 | 1 1 | 86 | | -0.384885 | | 7 6 | 1 1 | 71 | | -0.385082 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.059593 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.059564 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.059828 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.115579 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.115523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057465 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= 0.891910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331143 9.010864 2 0.761405 20.718874 3 0.891910 24.270104 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.545768724820874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution : 99.9391 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007812 | | 3 2 | 1 1 | 25 | | -0.007812 | | 6 7 | 1 1 | 86 | | -0.013285 | | 6 7 | 2 1 | 87 | | -0.005235 | | 7 6 | 1 1 | 71 | | -0.013285 | | 7 6 | 2 1 | 72 | | -0.005235 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882458 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.410744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.004936 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7364 % Double Excitation Contribution : 99.2636 % ||T1||/||T2|| : 0.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.054171 | | 3 2 | 1 1 | 25 | | -0.054171 | | 6 7 | 1 1 | 86 | | 0.024416 | | 7 6 | 1 1 | 71 | | 0.024416 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.406518 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.875779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.017163 Printed all double excitations greater than 0.199262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7438 % Double Excitation Contribution : 8.2562 % ||T1||/||T2|| : 3.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.555222 | | 3 2 | 1 1 | 25 | | 0.555499 | | 6 7 | 1 1 | 86 | | -0.384884 | | 7 6 | 1 1 | 71 | | -0.385081 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.059593 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.059563 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.059871 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.115579 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.115523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191566 Printed all double excitations greater than 0.057467 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= 0.761405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335414 9.127068 2 0.770148 20.956799 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= 0.770148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335136 9.119527 2 0.769587 20.941520 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= 0.769587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335154 9.120013 2 0.769623 20.942504 Converged root to diff. -0.000036 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.668055800048080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0624 % Double Excitation Contribution : 99.9376 % ||T1||/||T2|| : 0.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007963 | | 3 2 | 1 1 | 25 | | -0.007963 | | 6 7 | 1 1 | 86 | | -0.013471 | | 6 7 | 2 1 | 87 | | -0.005243 | | 7 6 | 1 1 | 71 | | -0.013471 | | 7 6 | 2 1 | 72 | | -0.005243 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.880408 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.414619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.004997 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8640 % Double Excitation Contribution : 99.1360 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.058479 | | 3 2 | 1 1 | 25 | | -0.058479 | | 6 7 | 1 1 | 86 | | 0.027196 | | 7 6 | 1 1 | 71 | | 0.027196 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.408915 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.872827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.018590 Printed all double excitations greater than 0.199134 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347614 9.459059 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347290 9.450229 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347298 9.450460 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.090380666114925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0670 % Double Excitation Contribution : 99.9330 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008378 | | 3 2 | 1 1 | 25 | | -0.008378 | | 6 7 | 1 1 | 86 | | -0.014020 | | 6 7 | 2 1 | 87 | | -0.005269 | | 7 6 | 1 1 | 71 | | -0.014020 | | 7 6 | 2 1 | 72 | | -0.005269 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.874856 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.424967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.005175 Printed all double excitations greater than 0.199933 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.890450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122732922 8.4973885315 2 0.6870772599 18.6963233005 3 0.8664209723 23.5765139661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.125405388369330 @@ 4 2 -198.750601420653794 @@ 4 3 -198.571257708184987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2228 % Double Excitation Contribution (+/-): 0.1154 % / 99.6618 % ||T1||/||T2|| : 0.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013074 | | 3 2 | 1 1 | 25 | | -0.013074 | | 6 7 | 1 1 | 86 | | 0.025992 | | 6 7 | 2 1 | 87 | | 0.010739 | | 6 7 | 6 1 | 91 | | 0.009507 | | 7 6 | 1 1 | 71 | | -0.025992 | | 7 6 | 2 1 | 72 | | -0.010739 | | 7 6 | 6 1 | 76 | | -0.009507 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.912990 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.333674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.009439 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2607 % Double Excitation Contribution (+/-): 0.1132 % / 98.6261 % ||T1||/||T2|| : 0.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.072437 | | 3 2 | 1 1 | 25 | | -0.072437 | | 6 7 | 1 1 | 86 | | -0.024331 | | 7 6 | 1 1 | 71 | | 0.024331 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.330496 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.905366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.022457 Printed all double excitations greater than 0.198735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7380 % Double Excitation Contribution (+/-): 0.4055 % / 1.8564 % ||T1||/||T2|| : 6.5734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.553410 | | 3 2 | 1 1 | 25 | | 0.553410 | | 6 7 | 1 1 | 86 | | -0.422169 | | 7 6 | 1 1 | 71 | | -0.422169 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.034014 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.034014 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.053904 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.053904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030080 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= 0.866421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313189 8.522295 2 0.688737 18.741490 3 0.866414 23.576320 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.571264823795616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2240 % Double Excitation Contribution (+/-): 0.1153 % / 99.6607 % ||T1||/||T2|| : 0.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013123 | | 3 2 | 1 1 | 25 | | -0.013123 | | 6 7 | 1 1 | 86 | | 0.026079 | | 6 7 | 2 1 | 87 | | 0.010744 | | 6 7 | 6 1 | 91 | | 0.009505 | | 7 6 | 1 1 | 71 | | -0.026079 | | 7 6 | 2 1 | 72 | | -0.010744 | | 7 6 | 6 1 | 76 | | -0.009505 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.912469 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.334927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.009465 Printed all double excitations greater than 0.199776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2891 % Double Excitation Contribution (+/-): 0.1131 % / 98.5978 % ||T1||/||T2|| : 0.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.073215 | | 3 2 | 1 1 | 25 | | -0.073215 | | 6 7 | 1 1 | 86 | | -0.024837 | | 7 6 | 1 1 | 71 | | 0.024837 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.331469 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.904658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.022708 Printed all double excitations greater than 0.198707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7468 % Double Excitation Contribution (+/-): 0.4048 % / 1.8484 % ||T1||/||T2|| : 6.5864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.553373 | | 3 2 | 1 1 | 25 | | 0.553373 | | 6 7 | 1 1 | 86 | | -0.422271 | | 7 6 | 1 1 | 71 | | -0.422271 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.033874 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.033874 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.053763 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.053763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030022 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= 0.688737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319566 8.695827 2 0.700210 19.053692 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= 0.700210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319173 8.685142 2 0.699510 19.034627 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= 0.699510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319197 8.685794 2 0.699552 19.035778 Converged root to diff. -0.000042 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.738126701797796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2321 % Double Excitation Contribution (+/-): 0.1148 % / 99.6531 % ||T1||/||T2|| : 0.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013479 | | 3 2 | 1 1 | 25 | | -0.013479 | | 6 7 | 1 1 | 86 | | 0.026638 | | 6 7 | 2 1 | 87 | | 0.010774 | | 7 6 | 1 1 | 71 | | -0.026638 | | 7 6 | 2 1 | 72 | | -0.010774 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.909145 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.342783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.009635 Printed all double excitations greater than 0.199768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4944 % Double Excitation Contribution (+/-): 0.1127 % / 98.3929 % ||T1||/||T2|| : 0.1232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.078574 | | 3 2 | 1 1 | 25 | | -0.078574 | | 6 7 | 1 1 | 86 | | -0.028357 | | 7 6 | 1 1 | 71 | | 0.028357 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.337443 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.900051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.024449 Printed all double excitations greater than 0.198500 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331034 9.007881 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330697 8.998727 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330707 8.998987 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.106971966833754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2476 % Double Excitation Contribution (+/-): 0.1139 % / 99.6385 % ||T1||/||T2|| : 0.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.014125 | | 3 2 | 1 1 | 25 | | -0.014125 | | 6 7 | 1 1 | 86 | | 0.027681 | | 6 7 | 2 1 | 87 | | 0.010833 | | 7 6 | 1 1 | 71 | | -0.027681 | | 7 6 | 2 1 | 72 | | -0.010833 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.903292 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.356235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.009953 Printed all double excitations greater than 0.199752 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.859854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5252488529 14.2927483408 2 0.7102329946 19.3264228960 3 0.7722172638 21.0131006580 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.912429827680853 @@ 5 2 -198.727445685882486 @@ 5 3 -198.665461416762554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3244 % Double Excitation Contribution : 6.6756 % ||T1||/||T2|| : 3.7390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.208584 | | 3 7 | 1 1 | 184 | | -0.208584 | | 5 1 | 1 3 | 57 | | 0.900618 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118346 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.100604 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.100604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2753 % Double Excitation Contribution : 98.7247 % ||T1||/||T2|| : 0.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.075738 | | 3 7 | 1 1 | 184 | | -0.075738 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.679265 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.679265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.022586 Printed all double excitations greater than 0.198721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6782 % Double Excitation Contribution : 94.3218 % ||T1||/||T2|| : 0.2454 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 | | 0.185673 | | 5 1 | 1 3 | 57 | | 0.131925 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.650584 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.650584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.047658 Printed all double excitations greater than 0.194239 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= 0.772217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526064 14.314917 2 0.716543 19.498115 3 0.777657 21.161134 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= 0.777657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526015 14.313590 2 0.716163 19.487778 3 0.777330 21.152225 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= 0.777330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526018 14.313665 2 0.716186 19.488400 3 0.777350 21.152764 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.660328897916145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3861 % Double Excitation Contribution : 6.6139 % ||T1||/||T2|| : 3.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.209991 | | 3 7 | 1 1 | 184 | | -0.209991 | | 5 1 | 1 3 | 57 | | 0.900198 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118484 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.099044 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.099044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193273 Printed all double excitations greater than 0.051435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5281 % Double Excitation Contribution : 98.4719 % ||T1||/||T2|| : 0.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.083297 | | 3 7 | 1 1 | 184 | | -0.083297 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.677789 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.677789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.024723 Printed all double excitations greater than 0.198466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8223 % Double Excitation Contribution : 94.1777 % ||T1||/||T2|| : 0.2486 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 | | 0.188172 | | 5 1 | 1 3 | 57 | | 0.130671 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.649436 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.649436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.048259 Printed all double excitations greater than 0.194090 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= 0.716186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526555 14.328294 2 0.720372 19.602313 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= 0.720372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526519 14.327322 2 0.720091 19.594678 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= 0.720091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526522 14.327383 2 0.720110 19.595189 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.717568706685597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4267 % Double Excitation Contribution : 6.5733 % ||T1||/||T2|| : 3.7700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.210938 | | 3 7 | 1 1 | 184 | | -0.210938 | | 5 1 | 1 3 | 57 | | 0.899910 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118547 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.098020 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.098020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7357 % Double Excitation Contribution : 98.2643 % ||T1||/||T2|| : 0.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.089044 | | 3 7 | 1 1 | 184 | | -0.089044 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.676664 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.676664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.026349 Printed all double excitations greater than 0.198257 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528079 14.369770 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528068 14.369474 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.909610204868557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5430 % Double Excitation Contribution : 6.4570 % ||T1||/||T2|| : 3.8062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.213701 | | 3 7 | 1 1 | 184 | | -0.213701 | | 5 1 | 1 3 | 57 | | 0.899032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118729 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.095080 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.095080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193435 Printed all double excitations greater than 0.050821 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.545794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473771053 6.7314734577 2 0.3895308170 10.5996727239 3 0.3920136362 10.6672336703 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.190301575208196 @@ 5 2 -199.048147863500134 @@ 5 3 -199.045665044329240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.1277 % / 0.5118 % ||T1||/||T2|| : 12.4646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.973888 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003325 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008901 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010690 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004558 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011524 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005738 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004056 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008408 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003367 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008408 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003367 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003258 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003398 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008127 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005164 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011754 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003457 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013213 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004024 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005683 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003284 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005683 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003284 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009524 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004744 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009891 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003218 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003218 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011049 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003711 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005904 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004558 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005526 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003250 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007144 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004622 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003823 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003759 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004740 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005969 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003460 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005110 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003392 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003992 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005110 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003392 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003992 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003823 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003759 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004740 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005969 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003460 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003617 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003723 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003245 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004584 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006128 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003970 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003386 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004107 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003970 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003386 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004107 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003964 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004938 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004342 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004337 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005748 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003459 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004053 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006557 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009850 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004342 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004337 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005748 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003459 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006557 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009850 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004053 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008013 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004322 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004660 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003861 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.010019 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003263 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003578 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004359 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010975 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004997 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004552 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006055 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003526 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008013 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004322 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004660 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003861 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.010019 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003263 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003578 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004359 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010975 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004997 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004552 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006055 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3858 % Double Excitation Contribution (+/-): 0.1071 % / 99.5071 % ||T1||/||T2|| : 0.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.036518 | | 3 7 | 1 1 | 184 | | 0.036518 | | 6 2 | 1 1 | 85 | | -0.018144 | | 7 3 | 1 1 | 100 | | 0.018144 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.687245 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.687245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.012423 Printed all double excitations greater than 0.199614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8087 % Double Excitation Contribution (+/-): 0.1025 % / 99.0888 % ||T1||/||T2|| : 0.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.037217 | | 3 7 | 1 1 | 184 | | -0.037217 | | 5 1 | 1 3 | 57 | | 0.061218 | | 6 2 | 1 1 | 85 | | -0.018060 | | 7 3 | 1 1 | 100 | | -0.018060 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.685727 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.685727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.017986 Printed all double excitations greater than 0.199190 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= 0.392014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247627 6.738280 2 0.393095 10.696649 3 0.395559 10.763696 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= 0.395559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247623 6.738164 2 0.393015 10.694489 3 0.395480 10.761549 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.042199028406230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.1274 % / 0.5092 % ||T1||/||T2|| : 12.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.973894 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003323 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008879 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010662 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004552 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011513 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005735 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004055 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008395 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003369 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008395 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003369 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003252 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003396 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008119 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005160 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011738 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003449 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013165 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004023 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005659 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003283 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005659 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003283 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009510 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004734 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009872 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003215 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003215 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011041 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003710 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005902 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004555 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005509 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003246 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007131 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004615 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003803 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003755 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004718 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005943 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003455 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005103 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003391 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003990 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005103 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003391 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003990 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003803 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003755 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004718 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005943 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003455 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003621 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003724 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003239 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004582 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006108 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003972 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003381 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003197 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004113 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003972 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003381 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003197 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004113 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003968 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004937 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004332 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004333 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005755 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003459 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004050 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006544 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009831 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004332 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004333 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005755 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003459 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006544 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009831 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004050 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007983 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004320 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004649 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003856 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009980 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003260 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003577 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004339 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010715 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004935 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004533 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006044 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003522 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007983 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004320 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004649 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003856 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009980 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003260 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003577 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004339 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010715 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004935 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004533 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006044 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3967 % Double Excitation Contribution (+/-): 0.1067 % / 99.4966 % ||T1||/||T2|| : 0.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.037153 | | 3 7 | 1 1 | 184 | | 0.037153 | | 6 2 | 1 1 | 85 | | -0.018321 | | 7 3 | 1 1 | 100 | | 0.018321 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.687147 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.687147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.012597 Printed all double excitations greater than 0.199603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8059 % Double Excitation Contribution (+/-): 0.1021 % / 99.0920 % ||T1||/||T2|| : 0.0901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.037895 | | 3 7 | 1 1 | 184 | | -0.037895 | | 5 1 | 1 3 | 57 | | 0.060020 | | 6 2 | 1 1 | 85 | | -0.018212 | | 7 3 | 1 1 | 100 | | -0.018212 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.685676 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.685676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.017954 Printed all double excitations greater than 0.199192 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= 0.393015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247626 6.738246 2 0.393072 10.696039 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.044606464241042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.1274 % / 0.5092 % ||T1||/||T2|| : 12.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.973894 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003323 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008879 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010662 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004552 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011513 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005735 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004055 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008395 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003369 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008395 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003369 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003252 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003396 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008119 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005160 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011738 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003449 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013165 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004023 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005659 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003283 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005659 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003283 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009510 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004734 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009872 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003215 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003215 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011041 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003710 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005902 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004555 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005509 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003246 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007131 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004615 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003803 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003755 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004718 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005943 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003455 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005103 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003391 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003990 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005103 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003391 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003990 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003803 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003755 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004718 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005943 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003455 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003621 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003724 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003239 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004582 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006108 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003972 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003381 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003197 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004113 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003972 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003381 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003197 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004113 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003968 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004937 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004332 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004333 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005755 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003459 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004050 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006544 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009831 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004332 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004333 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005755 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003459 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006544 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009831 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004050 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007983 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004320 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004649 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003856 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009980 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003260 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003577 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004339 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010715 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004935 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004533 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006044 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003522 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007983 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004320 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004649 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003856 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009980 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003260 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003577 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004339 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010715 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004935 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004533 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006044 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3967 % Double Excitation Contribution (+/-): 0.1067 % / 99.4966 % ||T1||/||T2|| : 0.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.037153 | | 3 7 | 1 1 | 184 | | 0.037153 | | 6 2 | 1 1 | 85 | | -0.018321 | | 7 3 | 1 1 | 100 | | 0.018321 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.687147 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.687147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.012597 Printed all double excitations greater than 0.199603 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247849 6.744315 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247849 6.744309 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 -199.189829893182321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3653 % Double Excitation Contribution (+/-): 0.1272 % / 0.5075 % ||T1||/||T2|| : 12.5123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.973896 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003322 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008858 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010636 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004547 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011502 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005732 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004054 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008382 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003370 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008382 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003370 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003246 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003393 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008111 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005156 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011721 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003442 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013117 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004022 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005637 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003281 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005637 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003281 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009495 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004726 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009854 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003212 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003212 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011031 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003708 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005900 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004553 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005494 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003243 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007118 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004610 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003784 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003752 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004699 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005920 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003451 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005100 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003390 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003989 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005100 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003390 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003989 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003784 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003752 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004699 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005920 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003451 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003624 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003725 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003234 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004579 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006090 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003973 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003377 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003196 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004118 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003973 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003377 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003196 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004118 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003972 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004938 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004324 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004329 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005759 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003458 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004050 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006531 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009815 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004324 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004329 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005759 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003458 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006531 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009815 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004050 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007948 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004316 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004640 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003851 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009937 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003255 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003576 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004321 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010646 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004894 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004518 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006033 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003517 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007948 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004316 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004640 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003851 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009937 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003255 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003576 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004321 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010646 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004894 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004518 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006033 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003187 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.812870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584334278 7.0323312970 2 0.6615544341 18.0018118834 3 0.6840673386 18.6144191753 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.179245252714509 @@ 6 2 -198.776124246383091 @@ 6 3 -198.753611341962142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8788 % Double Excitation Contribution : 20.1212 % ||T1||/||T2|| : 1.9925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.880016 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.397215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.178750 Printed all double excitations greater than 0.089713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7746 % Double Excitation Contribution : 85.2254 % ||T1||/||T2|| : 0.4164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.097892 | | 5 2 | 1 1 | 46 | | 0.357864 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.866410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.076875 Printed all double excitations greater than 0.184635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5241 % Double Excitation Contribution : 7.4759 % ||T1||/||T2|| : 3.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.948532 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.054991 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.156885 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.057529 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.060569 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.060709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 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= 0.684067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259077 7.049842 2 0.665420 18.107005 3 0.683938 18.610889 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= 0.683938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259078 7.049859 2 0.665424 18.107108 3 0.683937 18.610880 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.753741419650879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1688 % Double Excitation Contribution : 19.8312 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.881651 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.393832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.179074 Printed all double excitations greater than 0.089065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7115 % Double Excitation Contribution : 85.2885 % ||T1||/||T2|| : 0.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.099006 | | 5 2 | 1 1 | 46 | | 0.355804 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.866387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.076711 Printed all double excitations greater than 0.184704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6145 % Double Excitation Contribution : 7.3855 % ||T1||/||T2|| : 3.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.949004 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.054732 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.155374 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056951 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059855 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054353 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= 0.665424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259167 7.052282 2 0.665959 18.121664 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= 0.665959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259164 7.052215 2 0.665944 18.121245 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.771735154457076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2072 % Double Excitation Contribution : 19.7928 % ||T1||/||T2|| : 2.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.881868 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.393382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.179117 Printed all double excitations greater than 0.088978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7024 % Double Excitation Contribution : 85.2976 % ||T1||/||T2|| : 0.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.099302 | | 5 2 | 1 1 | 46 | | 0.355539 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.866397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.076687 Printed all double excitations greater than 0.184713 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260986 7.101777 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260978 7.101581 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.176700372795921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9724 % Double Excitation Contribution : 19.0276 % ||T1||/||T2|| : 2.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.886167 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.384340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.179969 Printed all double excitations greater than 0.087241 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.744838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405912299 6.5468203950 2 0.5838895774 15.8884436257 3 0.6692293948 18.2106581856 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.197087450608990 @@ 6 2 -198.853789103173796 @@ 6 3 -198.768449285766053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0275 % Double Excitation Contribution (+/-): 0.1770 % / 3.7954 % ||T1||/||T2|| : 4.9166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.962193 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041953 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.167092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8649 % Double Excitation Contribution (+/-): 2.7964 % / 69.3386 % ||T1||/||T2|| : 0.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.168038 | | 5 2 | 1 1 | 46 | | 0.476550 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.786120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.105574 Printed all double excitations greater than 0.169865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4806 % Double Excitation Contribution (+/-): 0.6858 % / 1.8336 % ||T1||/||T2|| : 6.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.967363 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.078030 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057628 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.032220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031745 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= 0.669229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240852 6.553908 2 0.586319 15.954550 3 0.669147 18.208426 Converged root to diff. 0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.768531304159126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0680 % Double Excitation Contribution (+/-): 0.1769 % / 3.7551 % ||T1||/||T2|| : 4.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.962424 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041827 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.165999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8168 % Double Excitation Contribution (+/-): 2.7939 % / 69.3893 % ||T1||/||T2|| : 0.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.169918 | | 5 2 | 1 1 | 46 | | 0.475167 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.786229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.105483 Printed all double excitations greater than 0.169921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4983 % Double Excitation Contribution (+/-): 0.6792 % / 1.8225 % ||T1||/||T2|| : 6.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.967460 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.077611 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057265 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.032016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031633 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= 0.586319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241130 6.561494 2 0.588877 16.024149 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= 0.588877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241127 6.561412 2 0.588803 16.022140 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.848875857450793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1089 % Double Excitation Contribution (+/-): 0.1767 % / 3.7144 % ||T1||/||T2|| : 4.9699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.962656 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041697 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.164895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7670 % Double Excitation Contribution (+/-): 2.7907 % / 69.4423 % ||T1||/||T2|| : 0.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.171925 | | 5 2 | 1 1 | 46 | | 0.473710 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.786342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.105389 Printed all double excitations greater than 0.169980 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242209 6.590832 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242209 6.590840 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 -199.195469756988416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2598 % Double Excitation Contribution (+/-): 0.1763 % / 3.5640 % ||T1||/||T2|| : 5.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.963513 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041204 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.160744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038679 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.812870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584334278 7.0323312970 2 0.6615544341 18.0018118834 3 0.6840673386 18.6144191753 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.179245252714509 @@ 7 2 -198.776124246383091 @@ 7 3 -198.753611341962142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8788 % Double Excitation Contribution : 20.1212 % ||T1||/||T2|| : 1.9925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.880016 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.397215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.178750 Printed all double excitations greater than 0.089713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7746 % Double Excitation Contribution : 85.2254 % ||T1||/||T2|| : 0.4164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.097892 | | 5 3 | 1 1 | 54 | | 0.357864 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.866410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.076875 Printed all double excitations greater than 0.184635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5241 % Double Excitation Contribution : 7.4759 % ||T1||/||T2|| : 3.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.948532 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.054991 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.156885 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.057529 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.060569 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.060709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 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= 0.684067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259077 7.049842 2 0.665420 18.107005 3 0.683938 18.610889 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= 0.683938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259078 7.049859 2 0.665424 18.107108 3 0.683937 18.610880 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.753741419650851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1688 % Double Excitation Contribution : 19.8312 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.881651 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.393832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.179074 Printed all double excitations greater than 0.089065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7115 % Double Excitation Contribution : 85.2885 % ||T1||/||T2|| : 0.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.099006 | | 5 3 | 1 1 | 54 | | 0.355804 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.866387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.076711 Printed all double excitations greater than 0.184704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6145 % Double Excitation Contribution : 7.3855 % ||T1||/||T2|| : 3.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.949004 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.054732 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.155374 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056951 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059855 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054353 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= 0.665424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259167 7.052282 2 0.665959 18.121664 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= 0.665959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259164 7.052215 2 0.665944 18.121245 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.771735154457076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2072 % Double Excitation Contribution : 19.7928 % ||T1||/||T2|| : 2.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.881868 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.393382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.179117 Printed all double excitations greater than 0.088978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7024 % Double Excitation Contribution : 85.2976 % ||T1||/||T2|| : 0.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.099302 | | 5 3 | 1 1 | 54 | | 0.355539 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.866397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.076687 Printed all double excitations greater than 0.184713 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260986 7.101777 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260978 7.101581 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.176700372795921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9724 % Double Excitation Contribution : 19.0276 % ||T1||/||T2|| : 2.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.886167 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.384340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.179969 Printed all double excitations greater than 0.087241 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.744838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405912299 6.5468203950 2 0.5838895774 15.8884436257 3 0.6692293948 18.2106581856 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.197087450608990 @@ 7 2 -198.853789103173796 @@ 7 3 -198.768449285766053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0275 % Double Excitation Contribution (+/-): 0.1770 % / 3.7954 % ||T1||/||T2|| : 4.9166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.962193 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041953 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.167092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8649 % Double Excitation Contribution (+/-): 2.7964 % / 69.3386 % ||T1||/||T2|| : 0.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.168038 | | 5 3 | 1 1 | 54 | | 0.476550 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.786120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.105574 Printed all double excitations greater than 0.169865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4806 % Double Excitation Contribution (+/-): 0.6858 % / 1.8336 % ||T1||/||T2|| : 6.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.967363 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.078030 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057628 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.032220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031745 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= 0.669229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240852 6.553908 2 0.586319 15.954550 3 0.669147 18.208426 Converged root to diff. 0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.768531304159126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0680 % Double Excitation Contribution (+/-): 0.1769 % / 3.7551 % ||T1||/||T2|| : 4.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.962424 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041827 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.165999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8168 % Double Excitation Contribution (+/-): 2.7939 % / 69.3893 % ||T1||/||T2|| : 0.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.169918 | | 5 3 | 1 1 | 54 | | 0.475167 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.786229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.105483 Printed all double excitations greater than 0.169921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4983 % Double Excitation Contribution (+/-): 0.6792 % / 1.8225 % ||T1||/||T2|| : 6.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.967460 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.077611 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057265 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.032016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031633 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= 0.586319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241130 6.561494 2 0.588877 16.024149 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= 0.588877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241127 6.561412 2 0.588803 16.022140 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.848875857450793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1089 % Double Excitation Contribution (+/-): 0.1767 % / 3.7144 % ||T1||/||T2|| : 4.9699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.962656 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041697 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.164895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7670 % Double Excitation Contribution (+/-): 2.7907 % / 69.4423 % ||T1||/||T2|| : 0.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.171925 | | 5 3 | 1 1 | 54 | | 0.473710 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.786342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.105389 Printed all double excitations greater than 0.169980 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242209 6.590832 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242209 6.590840 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 -199.195469756988388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2598 % Double Excitation Contribution (+/-): 0.1763 % / 3.5640 % ||T1||/||T2|| : 5.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.963513 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041204 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.160744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038679 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.791268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804547897 10.3527014572 2 0.7152051564 19.4617223007 3 0.7890328445 21.4706758853 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.057223890824417 @@ 8 2 -198.722473524096955 @@ 8 3 -198.648645836055692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0885 % Double Excitation Contribution : 99.9115 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.017175 | | 3 6 | 1 1 | 71 | | 0.017175 | | 6 3 | 1 1 | 40 | | -0.009073 | | 7 2 | 1 1 | 25 | | 0.009073 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688709 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.005950 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4824 % Double Excitation Contribution : 98.5176 % ||T1||/||T2|| : 0.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.081976 | | 3 6 | 1 1 | 71 | | -0.081976 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.678044 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.678044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.024351 Printed all double excitations greater than 0.198512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1812 % Double Excitation Contribution : 7.8188 % ||T1||/||T2|| : 3.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.674074 | | 3 6 | 1 1 | 71 | | 0.674074 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.114122 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.114122 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.064703 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.064703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055924 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= 0.789033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380514 10.354306 2 0.715363 19.466017 3 0.789029 21.470583 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.648649248832072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0885 % Double Excitation Contribution : 99.9115 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.017175 | | 3 6 | 1 1 | 71 | | 0.017175 | | 6 3 | 1 1 | 40 | | -0.009073 | | 7 2 | 1 1 | 25 | | 0.009073 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688709 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.005950 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4895 % Double Excitation Contribution : 98.5105 % ||T1||/||T2|| : 0.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.082184 | | 3 6 | 1 1 | 71 | | -0.082184 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.678008 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.678008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.024409 Printed all double excitations greater than 0.198505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1779 % Double Excitation Contribution : 7.8221 % ||T1||/||T2|| : 3.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.674062 | | 3 6 | 1 1 | 71 | | 0.674062 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.114122 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.114122 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.064832 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.064832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192019 Printed all double excitations greater than 0.055936 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= 0.715363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382429 10.406420 2 0.720427 19.603812 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= 0.720427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382299 10.402889 2 0.720088 19.594582 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= 0.720088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382308 10.403126 2 0.720110 19.595200 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.717568315551347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0900 % Double Excitation Contribution : 99.9100 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.017352 | | 3 6 | 1 1 | 71 | | 0.017352 | | 6 3 | 1 1 | 40 | | -0.009135 | | 7 2 | 1 1 | 25 | | 0.009135 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688663 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.006000 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7331 % Double Excitation Contribution : 98.2669 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.088974 | | 3 6 | 1 1 | 71 | | -0.088974 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.676671 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.676671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.026330 Printed all double excitations greater than 0.198259 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390436 10.624308 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390252 10.619307 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390257 10.619420 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.047422150463206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0959 % Double Excitation Contribution : 99.9041 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.018065 | | 3 6 | 1 1 | 71 | | 0.018065 | | 6 3 | 1 1 | 40 | | -0.009342 | | 7 2 | 1 1 | 25 | | 0.009342 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688490 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.006195 Printed all double excitations greater than 0.199904 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.789993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3834271617 10.4335838142 2 0.6266096578 17.0509161492 3 0.7734526202 21.0467164154 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.054251518807177 @@ 8 2 -198.811069022689196 @@ 8 3 -198.664226060371618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3668 % Double Excitation Contribution (+/-): 0.1079 % / 99.5253 % ||T1||/||T2|| : 0.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.035376 | | 3 6 | 1 1 | 71 | | -0.035376 | | 6 3 | 1 1 | 40 | | -0.017833 | | 7 2 | 1 1 | 25 | | -0.017833 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687430 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.012112 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2758 % Double Excitation Contribution (+/-): 0.1246 % / 98.5996 % ||T1||/||T2|| : 0.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.070841 | | 3 6 | 1 1 | 71 | | -0.070841 | | 6 3 | 1 1 | 40 | | -0.029466 | | 7 2 | 1 1 | 25 | | 0.029466 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.679924 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.679924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.022590 Printed all double excitations greater than 0.198720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7028 % Double Excitation Contribution (+/-): 0.6193 % / 1.6778 % ||T1||/||T2|| : 6.5217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689152 | | 3 6 | 1 1 | 71 | | 0.689152 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.057212 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.057212 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.041453 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.041453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.030313 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= 0.773453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383859 10.445347 2 0.627836 17.084290 3 0.773434 21.046221 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.664244253814701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3681 % Double Excitation Contribution (+/-): 0.1079 % / 99.5240 % ||T1||/||T2|| : 0.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.035458 | | 3 6 | 1 1 | 71 | | -0.035458 | | 6 3 | 1 1 | 40 | | -0.017853 | | 7 2 | 1 1 | 25 | | -0.017853 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687421 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.012134 Printed all double excitations greater than 0.199632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3010 % Double Excitation Contribution (+/-): 0.1245 % / 98.5744 % ||T1||/||T2|| : 0.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.071627 | | 3 6 | 1 1 | 71 | | -0.071627 | | 6 3 | 1 1 | 40 | | -0.029661 | | 7 2 | 1 1 | 25 | | 0.029661 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.679731 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.679731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.022813 Printed all double excitations greater than 0.198695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7062 % Double Excitation Contribution (+/-): 0.6183 % / 1.6755 % ||T1||/||T2|| : 6.5265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689171 | | 3 6 | 1 1 | 71 | | 0.689171 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.057166 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.057166 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.041417 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.041417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030291 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= 0.627836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387544 10.545611 2 0.638047 17.362141 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= 0.638047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387293 10.538767 2 0.637364 17.343568 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= 0.637364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387309 10.539222 2 0.637410 17.344795 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.800269159434890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3790 % Double Excitation Contribution (+/-): 0.1074 % / 99.5136 % ||T1||/||T2|| : 0.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.036115 | | 3 6 | 1 1 | 71 | | -0.036115 | | 6 3 | 1 1 | 40 | | -0.018031 | | 7 2 | 1 1 | 25 | | -0.018031 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687308 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.012313 Printed all double excitations greater than 0.199621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5244 % Double Excitation Contribution (+/-): 0.1247 % / 98.3509 % ||T1||/||T2|| : 0.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.078291 | | 3 6 | 1 1 | 71 | | -0.078291 | | 6 3 | 1 1 | 40 | | -0.031206 | | 7 2 | 1 1 | 25 | | 0.031206 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.678144 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.678144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.024693 Printed all double excitations greater than 0.198470 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393201 10.699531 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393069 10.695945 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393072 10.696025 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.044606977538592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3970 % Double Excitation Contribution (+/-): 0.1067 % / 99.4963 % ||T1||/||T2|| : 0.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.037168 | | 3 6 | 1 1 | 71 | | -0.037168 | | 6 3 | 1 1 | 40 | | -0.018330 | | 7 2 | 1 1 | 25 | | -0.018330 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687143 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.012602 Printed all double excitations greater than 0.199603 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7661907968 Total MP2 energy: -199.4144770753 Total CC2 energy: -199.4235548809 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8845562 | 24.07000 | 194137.640 | 94.45 | | ^1Ag | 2 | 0.8869761 | 24.13585 | 194668.748 | 95.00 | | ^1Ag | 3 | 0.8979174 | 24.43358 | 197070.094 | 93.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8269795 | 22.50326 | 181501.022 | 98.77 | | ^3Ag | 2 | 0.8646195 | 23.52749 | 189762.043 | 98.74 | | ^3Ag | 3 | 0.8647671 | 23.53151 | 189794.444 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1680332 | 4.57242 | 36879.027 | 95.37 | | ^1B3u | 2 | 0.7427546 | 20.21138 | 163015.788 | 93.67 | | ^1B3u | 3 | 0.7893798 | 21.48012 | 173248.833 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1226995 | 3.33882 | 26929.429 | 98.71 | | ^3B3u | 2 | 0.7277624 | 19.80342 | 159725.372 | 98.03 | | ^3B3u | 3 | 0.7735289 | 21.04879 | 169769.965 | 96.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1680332 | 4.57242 | 36879.027 | 95.37 | | ^1B2u | 2 | 0.7427546 | 20.21138 | 163015.788 | 93.67 | | ^1B2u | 3 | 0.7893798 | 21.48012 | 173248.833 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1226995 | 3.33882 | 26929.429 | 98.71 | | ^3B2u | 2 | 0.7277624 | 19.80342 | 159725.372 | 98.03 | | ^3B2u | 3 | 0.7735289 | 21.04879 | 169769.965 | 96.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8869765 | 24.13586 | 194668.839 | 94.49 | | ^1B1g | 2 | 0.8877541 | 24.15702 | 194839.509 | 95.18 | | ^1B1g | 3 | 0.8987669 | 24.45669 | 197256.527 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8647674 | 23.53152 | 189794.503 | 98.48 | | ^3B1g | 2 | 0.8877523 | 24.15697 | 194839.112 | 98.08 | | ^3B1g | 3 | 0.8974684 | 24.42136 | 196971.538 | 96.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5412957 | 14.72941 | 118800.680 | 96.58 | | ^1B1u | 2 | 0.7721623 | 21.01160 | 169470.034 | 94.30 | | ^1B1u | 3 | 0.8312178 | 22.61859 | 182431.226 | 93.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2575346 | 7.00787 | 56522.314 | 99.50 | | ^3B1u | 2 | 0.7380981 | 20.08467 | 161993.800 | 98.15 | | ^3B1u | 3 | 0.7593174 | 20.66208 | 166650.914 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2909026 | 7.91586 | 63845.741 | 93.90 | | ^1B2g | 2 | 0.6666113 | 18.13942 | 146304.270 | 94.07 | | ^1B2g | 3 | 0.8543400 | 23.24777 | 187505.955 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2565161 | 6.98016 | 56298.773 | 98.49 | | ^3B2g | 2 | 0.6541820 | 17.80120 | 143576.352 | 97.80 | | ^3B2g | 3 | 0.8447242 | 22.98612 | 185395.533 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2909026 | 7.91586 | 63845.741 | 93.90 | | ^1B3g | 2 | 0.6666113 | 18.13942 | 146304.270 | 94.07 | | ^1B3g | 3 | 0.8543400 | 23.24777 | 187505.955 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2565161 | 6.98016 | 56298.773 | 98.49 | | ^3B3g | 2 | 0.6541820 | 17.80120 | 143576.352 | 97.80 | | ^3B3g | 3 | 0.8447242 | 22.98612 | 185395.533 | 97.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7721626 | 21.01161 | 169470.096 | 94.30 | | ^1Au | 2 | 0.7738066 | 21.05635 | 169830.909 | 94.47 | | ^1Au | 3 | 1.0127134 | 27.55733 | 222264.909 | 92.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7593192 | 20.66213 | 166651.301 | 97.89 | | ^3Au | 2 | 0.7739710 | 21.06082 | 169867.003 | 97.71 | | ^3Au | 3 | 1.0047008 | 27.33930 | 220506.335 | 96.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5389986997 2 ^1Ag -198.5365787951 3 ^1Ag -198.5256374573 1 ^3Ag -198.5965753669 2 ^3Ag -198.5589353883 3 ^3Ag -198.5587877558 1 ^1B3u -199.2555216680 2 ^1B3u -198.6808002930 3 ^1B3u -198.6341751102 1 ^3B3u -199.3008553716 2 ^3B3u -198.6957925287 3 ^3B3u -198.6500259978 1 ^1B2u -199.2555216680 2 ^1B2u -198.6808002930 3 ^1B2u -198.6341751102 1 ^3B2u -199.3008553716 2 ^3B2u -198.6957925287 3 ^3B2u -198.6500259978 1 ^1B1g -198.5365783771 2 ^1B1g -198.5358007514 3 ^1B1g -198.5247880068 1 ^3B1g -198.5587874892 2 ^3B1g -198.5358025562 3 ^3B1g -198.5260865109 1 ^1B1u -198.8822591484 2 ^1B1u -198.6513925845 3 ^1B1u -198.5923370483 1 ^3B1u -199.1660202682 2 ^3B1u -198.6854568117 3 ^3B1u -198.6642374391 1 ^1B2g -199.1326522797 2 ^1B2g -198.7569435699 3 ^1B2g -198.5692148791 1 ^3B2g -199.1670387940 2 ^3B2g -198.7693728803 3 ^3B2g -198.5788306686 1 ^1B3g -199.1326522797 2 ^1B3g -198.7569435699 3 ^1B3g -198.5692148791 1 ^3B3g -199.1670387940 2 ^3B3g -198.7693728803 3 ^3B3g -198.5788306686 1 ^1Au -198.6513923026 2 ^1Au -198.6497483148 3 ^1Au -198.4108414311 1 ^3Au -198.6642356782 2 ^3Au -198.6495838608 3 ^3Au -198.4188540842 Total SCF energy: -198.7661907968 Total RSTAR energy: -199.4235548809 Total CCSD energy: -199.4145363425 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5069195 | 13.79398 | 111255.963 | 0.27 | | ^1Ag | 2 | 0.5132715 | 13.96683 | 112650.062 | 0.57 | | ^1Ag | 3 | 0.8706492 | 23.69157 | 191085.402 | 74.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8259980 | 22.47655 | 181285.604 | 98.70 | | ^3Ag | 2 | 0.8580290 | 23.34816 | 188315.587 | 98.45 | | ^3Ag | 3 | 0.8679004 | 23.61677 | 190482.119 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1638957 | 4.45983 | 35970.945 | 93.38 | | ^1B3u | 2 | 0.7608244 | 20.70308 | 166981.652 | 94.92 | | ^1B3u | 3 | 0.8173927 | 22.24239 | 179396.960 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1190889 | 3.24057 | 26136.997 | 98.47 | | ^3B3u | 2 | 0.7380584 | 20.08359 | 161985.093 | 98.42 | | ^3B3u | 3 | 0.8045163 | 21.89200 | 176570.925 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1638957 | 4.45983 | 35970.945 | 93.38 | | ^1B2u | 2 | 0.7608244 | 20.70308 | 166981.652 | 94.92 | | ^1B2u | 3 | 0.8173927 | 22.24239 | 179396.960 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1190889 | 3.24057 | 26136.997 | 98.47 | | ^3B2u | 2 | 0.7380584 | 20.08359 | 161985.093 | 98.42 | | ^3B2u | 3 | 0.8045163 | 21.89200 | 176570.925 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5069183 | 13.79395 | 111255.705 | 0.14 | | ^1B1g | 2 | 0.8922954 | 24.28059 | 195836.206 | 94.67 | | ^1B1g | 3 | 0.8933064 | 24.30810 | 196058.090 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4954020 | 13.48057 | 108728.175 | 0.52 | | ^3B1g | 2 | 0.8678987 | 23.61673 | 190481.756 | 98.60 | | ^3B1g | 3 | 0.8904497 | 24.23037 | 195431.118 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5388744 | 14.66352 | 118269.256 | 95.15 | | ^1B1u | 2 | 0.7888012 | 21.46437 | 173121.846 | 94.93 | | ^1B1u | 3 | 0.8598544 | 23.39783 | 188716.234 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2417463 | 6.57825 | 53057.177 | 99.44 | | ^3B1u | 2 | 0.5437802 | 14.79701 | 119345.961 | 1.09 | | ^3B1u | 3 | 0.5457942 | 14.85182 | 119787.981 | 1.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2749189 | 7.48092 | 60337.719 | 88.35 | | ^1B2g | 2 | 0.6858801 | 18.66375 | 150533.274 | 94.80 | | ^1B2g | 3 | 0.8128703 | 22.11933 | 178404.406 | 19.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2491169 | 6.77882 | 54674.834 | 97.76 | | ^3B2g | 2 | 0.6699635 | 18.23063 | 147039.984 | 98.22 | | ^3B2g | 3 | 0.7448379 | 20.26807 | 163473.021 | 28.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2749189 | 7.48092 | 60337.719 | 88.35 | | ^1B3g | 2 | 0.6858801 | 18.66375 | 150533.274 | 94.80 | | ^1B3g | 3 | 0.8128703 | 22.11933 | 178404.406 | 19.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2491169 | 6.77882 | 54674.834 | 97.76 | | ^3B3g | 2 | 0.6699635 | 18.23063 | 147039.984 | 98.22 | | ^3B3g | 3 | 0.7448379 | 20.26807 | 163473.021 | 28.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5411744 | 14.72611 | 118774.060 | 0.26 | | ^1Au | 2 | 0.7888014 | 21.46438 | 173121.905 | 94.93 | | ^1Au | 3 | 0.7912676 | 21.53149 | 173663.174 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5437798 | 14.79700 | 119345.880 | 1.09 | | ^3Au | 2 | 0.7740483 | 21.06293 | 169883.960 | 98.37 | | ^3Au | 3 | 0.7899934 | 21.49681 | 173383.515 | 98.20 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9076168710 2 ^1Ag -198.9012648902 3 ^1Ag -198.5438871831 1 ^3Ag -198.5885383472 2 ^3Ag -198.5565073878 3 ^3Ag -198.5466359420 1 ^1B3u -199.2506406542 2 ^1B3u -198.6537119488 3 ^1B3u -198.5971436429 1 ^3B3u -199.2954474228 2 ^3B3u -198.6764779445 3 ^3B3u -198.6100200031 1 ^1B2u -199.2506406542 2 ^1B2u -198.6537119488 3 ^1B2u -198.5971436429 1 ^3B2u -199.2954474228 2 ^3B2u -198.6764779445 3 ^3B2u -198.6100200031 1 ^1B1g -198.9076180479 2 ^1B1g -198.5222409254 3 ^1B1g -198.5212299484 1 ^3B1g -198.9191343229 2 ^3B1g -198.5466375948 3 ^3B1g -198.5240866435 1 ^1B1u -198.8756619579 2 ^1B1u -198.6257351662 3 ^1B1u -198.5546819046 1 ^3B1u -199.1727900524 2 ^3B1u -198.8707561290 3 ^3B1u -198.8687421385 1 ^1B2g -199.1396174618 2 ^1B2g -198.7286562747 3 ^1B2g -198.6016660513 1 ^3B2g -199.1654194669 2 ^3B2g -198.7445728744 3 ^3B2g -198.6696984478 1 ^1B3g -199.1396174618 2 ^1B3g -198.7286562747 3 ^1B3g -198.6016660513 1 ^3B3g -199.1654194669 2 ^3B3g -198.7445728744 3 ^3B3g -198.6696984478 1 ^1Au -198.8733618993 2 ^1Au -198.6257348972 3 ^1Au -198.6232686928 1 ^3Au -198.8707564988 2 ^3Au -198.6404880615 3 ^3Au -198.6245429129 Total SCF energy: -198.7661907968 Total RSTAR energy: -199.4145363425 Total CC3 energy: -199.4376786805 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3472984 | 9.45047 | 76223.198 | 0.13 | | ^1Ag | 2 | 0.3584003 | 9.75257 | 78659.775 | 0.30 | | ^1Ag | 3 | 0.7545801 | 20.53317 | 165611.182 | 26.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8253332 | 22.45846 | 181139.692 | 97.95 | | ^3Ag | 2 | 0.8529766 | 23.21067 | 187206.723 | 97.01 | | ^3Ag | 3 | 0.8664088 | 23.57618 | 190154.750 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1606344 | 4.37108 | 35255.175 | 90.92 | | ^1B3u | 2 | 0.7572199 | 20.60500 | 166190.563 | 85.21 | | ^1B3u | 3 | 0.7642379 | 20.79597 | 167730.824 | 10.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1186631 | 3.22899 | 26043.539 | 98.00 | | ^3B3u | 2 | 0.7082413 | 19.27223 | 155440.990 | 14.86 | | ^3B3u | 3 | 0.7354608 | 20.01291 | 161414.987 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1606344 | 4.37108 | 35255.175 | 90.92 | | ^1B2u | 2 | 0.7572199 | 20.60500 | 166190.563 | 85.21 | | ^1B2u | 3 | 0.7642379 | 20.79597 | 167730.824 | 10.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1186631 | 3.22899 | 26043.539 | 98.00 | | ^3B2u | 2 | 0.7082413 | 19.27223 | 155440.990 | 14.86 | | ^3B2u | 3 | 0.7354608 | 20.01291 | 161414.987 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3472980 | 9.45046 | 76223.103 | 0.07 | | ^1B1g | 2 | 0.7696229 | 20.94250 | 168912.696 | 0.86 | | ^1B1g | 3 | 0.8919100 | 24.27010 | 195751.607 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3307067 | 8.99899 | 72581.733 | 0.25 | | ^3B1g | 2 | 0.6995520 | 19.03578 | 153533.911 | 1.49 | | ^3B1g | 3 | 0.8664139 | 23.57632 | 190155.860 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5280685 | 14.36947 | 115897.633 | 93.54 | | ^1B1u | 2 | 0.7201100 | 19.59519 | 158045.870 | 1.74 | | ^1B1u | 3 | 0.7773498 | 21.15276 | 170608.555 | 5.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2478488 | 6.74431 | 54396.521 | 99.37 | | ^3B1u | 2 | 0.3930722 | 10.69604 | 86269.379 | 0.40 | | ^3B1u | 3 | 0.3954797 | 10.76155 | 86797.750 | 0.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2609783 | 7.10158 | 57278.117 | 80.97 | | ^1B2g | 2 | 0.6659435 | 18.12125 | 146157.709 | 14.70 | | ^1B2g | 3 | 0.6839373 | 18.61088 | 150106.877 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2422089 | 6.59084 | 53158.714 | 96.26 | | ^3B2g | 2 | 0.5888028 | 16.02214 | 129227.281 | 27.77 | | ^3B2g | 3 | 0.6691474 | 18.20843 | 146860.872 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2609783 | 7.10158 | 57278.117 | 80.97 | | ^1B3g | 2 | 0.6659435 | 18.12125 | 146157.709 | 14.70 | | ^1B3g | 3 | 0.6839373 | 18.61088 | 150106.877 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2422089 | 6.59084 | 53158.714 | 96.26 | | ^3B3g | 2 | 0.5888028 | 16.02214 | 129227.281 | 27.77 | | ^3B3g | 3 | 0.6691474 | 18.20843 | 146860.872 | 97.50 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3902565 | 10.61942 | 85651.407 | 0.10 | | ^1Au | 2 | 0.7201104 | 19.59520 | 158045.955 | 1.73 | | ^1Au | 3 | 0.7890294 | 21.47058 | 173171.942 | 92.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3930717 | 10.69603 | 86269.266 | 0.40 | | ^3Au | 2 | 0.6374095 | 17.34480 | 139895.218 | 1.52 | | ^3Au | 3 | 0.7734344 | 21.04622 | 169749.234 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0903802350 2 ^1Ag -199.0792783718 3 ^1Ag -198.6830986050 1 ^3Ag -198.6123455097 2 ^3Ag -198.5847020800 3 ^3Ag -198.5712698833 1 ^1B3u -199.2770442805 2 ^1B3u -198.6804587543 3 ^1B3u -198.6734408094 1 ^3B3u -199.3190155868 2 ^3B3u -198.7294374114 3 ^3B3u -198.7022178772 1 ^1B2u -199.2770442805 2 ^1B2u -198.6804587543 3 ^1B2u -198.6734408094 1 ^3B2u -199.3190155868 2 ^3B2u -198.7294374114 3 ^3B2u -198.7022178772 1 ^1B1g -199.0903806661 2 ^1B1g -198.6680558000 3 ^1B1g -198.5457687248 1 ^3B1g -199.1069719668 2 ^3B1g -198.7381267018 3 ^3B1g -198.5712648238 1 ^1B1u -198.9096102049 2 ^1B1u -198.7175687067 3 ^1B1u -198.6603288979 1 ^3B1u -199.1898298932 2 ^3B1u -199.0446064642 3 ^3B1u -199.0421990284 1 ^1B2g -199.1767003728 2 ^1B2g -198.7717351545 3 ^1B2g -198.7537414197 1 ^3B2g -199.1954697570 2 ^3B2g -198.8488758575 3 ^3B2g -198.7685313042 1 ^1B3g -199.1767003728 2 ^1B3g -198.7717351545 3 ^1B3g -198.7537414197 1 ^3B3g -199.1954697570 2 ^3B3g -198.8488758575 3 ^3B3g -198.7685313042 1 ^1Au -199.0474221505 2 ^1Au -198.7175683156 3 ^1Au -198.6486492488 1 ^3Au -199.0446069775 2 ^3Au -198.8002691594 3 ^3Au -198.6642442538 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 205524.201 51945.261 Date and time (Linux) : Thu Jan 23 10:28:20 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 57 hours 5 minutes 27 seconds Total wall time used in DALTON: 14 hours 25 minutes 46 seconds Date and time (Linux) : Thu Jan 23 10:28:20 2020 Host name : nazare065.cluster