************************************************************************ *************** 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) : Thu Jan 23 20:06:24 2020 Host name : nazare090.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 1.55000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.841655 0.000000 1.000000 0.000000 IC 18.841655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26822.43 MHz ( 0.894700 cm-1) @ Nuclear repulsion energy : 15.806451612903 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N 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 2.31 seconds Total CPU time used in HERMIT: 2.53 seconds Total wall time used in HERMIT: 1.32 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 -15.669499 -1.164834 -0.542920 Huckel EHT eigenvalues for symmetry : 2 -0.574318 Huckel EHT eigenvalues for symmetry : 3 -0.574318 Huckel EHT eigenvalues for symmetry : 5 -15.670398 -0.873800 -0.356148 Huckel EHT eigenvalues for symmetry : 6 -0.443082 Huckel EHT eigenvalues for symmetry : 7 -0.443082 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.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 14 @ 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 7 | 3 1 1 0 2 0 0 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 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.486329994 1.62D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011370 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.593681512 2.78D-01 -1.07D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011869 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.597926755 6.79D-02 -4.25D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011975 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.598395303 1.31D-02 -4.69D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011473 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.598416134 2.88D-03 -2.08D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011524 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.598417039 5.77D-04 -9.05D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011486 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.598417073 7.07D-05 -3.34D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011490 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.598417073 9.64D-06 -6.21D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011490 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.598417073 9.88D-07 -1.21D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.598417073296 9.88D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.80725283 -1.18477682 -0.55648584 0.26471381 0.41710221 0.78614058 1.14252996 1.23617571 1.52659063 2.43090320 2.59921713 2.92575219 2.97768947 3.20314328 3.92040557 6.35326020 6.79946085 7.10562466 7.11147984 8.69531453 8.70719196 8.87171033 9.33389068 2 B3u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759 2.56795592 3.12697357 3.20637864 6.75653469 7.01817204 8.59686255 8.70140558 8.85149919 9.23881003 10.77261426 25.84176696 3 B2u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759 2.56795592 3.12697357 3.20637864 6.75653469 7.01817204 8.59686255 8.70140558 8.85149919 9.23881003 10.77261426 25.84176696 4 B1g 0.78614058 2.43090320 2.92575219 6.79946085 7.10562466 8.70719196 8.87171033 10.56157277 5 B1u -15.80668851 -0.92336397 0.16658385 0.36204814 0.55987015 1.01983028 1.22505784 1.39355032 2.38679392 2.97705909 3.01167747 3.09410279 3.16568499 4.12983494 5.00865899 6.75221660 7.12578210 7.58567969 8.05669452 8.66667697 9.01815286 9.20208912 6 B2g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444 3.16778630 3.25248952 3.85187266 7.22927453 7.99847364 8.62863460 8.78367238 9.36841225 9.93495169 12.85769940 26.01570416 7 B3g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444 3.16778630 3.25248952 3.85187266 7.22927453 7.99847364 8.62863460 8.78367238 9.36841225 9.93495169 12.85769940 26.01570416 8 Au 1.01983028 2.97705909 3.16568499 7.12578210 7.58567969 9.01815286 9.20208912 11.01695721 E(LUMO) : -0.03416917 au (symmetry 7) - E(HOMO) : -0.46232243 au (symmetry 2) ------------------------------------------ gap : 0.42815326 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.411 0.325 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.598417073296 @ Nuclear repulsion: 15.806451612903 @ Electronic energy: -124.404868686199 @ Final gradient norm: 0.000000988137 Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0060 0.0038 0.0911 -0.0162 -0.0000 -0.2354 2 N :s 0.0046 0.6513 0.1938 0.0863 -0.0484 -0.0000 -1.3898 3 N :s 0.0016 0.0058 -0.0045 -0.7867 0.1615 0.0000 2.0252 4 N :s -0.0059 -0.0064 0.0043 -0.2504 0.0928 -0.0000 -1.6445 5 N :s -0.0026 -0.0544 0.1069 3.2381 -0.3825 0.0000 -3.8576 6 N :pz -0.0089 -0.1159 0.6607 -0.0969 -0.2255 -0.0000 -0.0667 7 N :pz 0.0049 0.0003 -0.0093 0.1139 0.9083 0.0000 0.1629 8 N :pz 0.0054 0.0024 -0.0036 -0.5322 -3.8881 -0.0000 -0.5952 9 N :pz 0.0021 0.0160 -0.0211 0.2116 1.5332 -0.0000 0.3552 10 N :dxx -0.0006 0.0015 0.0008 -0.0294 0.0024 0.0810 0.0799 11 N :dyy -0.0006 0.0015 0.0008 -0.0294 0.0024 -0.0810 0.0799 12 N :dzz -0.0008 0.0030 -0.0021 -0.0326 0.0159 0.0000 0.0549 13 N :dxx 0.0019 -0.0054 0.0008 -0.0574 0.0180 -0.3641 0.1169 14 N :dyy 0.0019 -0.0054 0.0008 -0.0574 0.0180 0.3641 0.1169 15 N :dzz 0.0029 0.0002 -0.0062 -0.0485 -0.0223 -0.0000 0.1938 16 N :dxx 0.0005 -0.0011 -0.0042 -0.5805 0.1320 0.3641 1.3650 17 N :dyy 0.0005 -0.0011 -0.0042 -0.5805 0.1320 -0.3641 1.3650 18 N :dzz 0.0004 0.0084 -0.0194 -0.5896 0.1354 0.0000 1.0765 19 N :fxxz -0.0003 0.0000 -0.0000 0.0034 0.0257 -0.0002 0.0034 20 N :fyyz -0.0003 0.0000 -0.0000 0.0034 0.0257 0.0002 0.0034 21 N :fzzz -0.0002 -0.0003 0.0004 0.0035 0.0217 0.0000 0.0036 22 N :fxxz -0.0002 0.0008 -0.0017 0.0523 0.4217 -0.0040 0.0737 23 N :fyyz -0.0002 0.0008 -0.0017 0.0523 0.4217 0.0040 0.0737 24 N :fzzz -0.0003 -0.0016 0.0008 0.0577 0.4168 0.0000 0.0641 25 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 0.0343 0.0252 26 N :g500 -0.0003 0.0009 0.0001 -0.0173 0.0013 0.0000 0.0504 27 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 0.0340 0.0408 28 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 -0.0343 0.0252 29 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 -0.0340 0.0408 30 N :g500 -0.0003 0.0007 -0.0006 -0.0100 0.0078 0.0000 0.0186 Orbital 8 9 10 11 12 13 1 N :s -0.0523 -0.0361 -0.0000 -0.0686 0.0000 0.4153 2 N :s -0.4107 -0.2525 -0.0000 0.0700 0.0000 1.0019 3 N :s 0.4598 0.4370 -0.0000 1.2041 -0.0000 -5.0727 4 N :s -1.0861 -1.0642 0.0000 -2.3465 0.0000 7.8588 5 N :s -0.1279 -0.0405 -0.0000 -0.2474 -0.0000 3.0249 6 N :pz -0.2344 0.7198 0.0000 -0.5662 0.0000 -0.2092 7 N :pz -1.3476 2.3231 -0.0000 0.2898 -0.0000 0.1501 8 N :pz 5.8110 -9.0482 0.0000 -0.8676 0.0000 -0.7741 9 N :pz -1.1768 0.6767 0.0000 0.0033 0.0000 0.0480 10 N :dxx -0.0165 -0.0155 0.0213 -0.0161 -0.1845 -0.1742 11 N :dyy -0.0165 -0.0155 -0.0213 -0.0161 0.1845 -0.1742 12 N :dzz 0.0672 0.0717 -0.0000 0.1249 -0.0000 -0.1500 13 N :dxx 0.1525 0.1614 -0.1200 0.4753 1.2880 -0.2764 14 N :dyy 0.1525 0.1614 0.1200 0.4753 -1.2880 -0.2764 15 N :dzz -0.1601 -0.2629 0.0000 -0.6573 0.0000 -0.5310 16 N :dxx -0.0822 0.0358 0.0706 0.0420 -0.2881 -1.4433 17 N :dyy -0.0822 0.0358 -0.0706 0.0420 0.2881 -1.4433 18 N :dzz 0.6712 0.4314 -0.0000 0.5702 -0.0000 -1.3648 19 N :fxxz -0.0357 0.0587 -0.0357 0.0154 -0.0017 0.0105 20 N :fyyz -0.0357 0.0587 0.0357 0.0154 0.0017 0.0105 21 N :fzzz -0.0330 0.0499 -0.0000 0.0099 -0.0000 0.0077 22 N :fxxz -0.6276 1.0358 0.3396 0.1109 0.0123 0.0732 23 N :fyyz -0.6276 1.0358 -0.3396 0.1109 -0.0123 0.0732 24 N :fzzz -0.6144 1.0673 -0.0000 0.2588 -0.0000 0.1756 25 N :g500 -0.0058 -0.0065 0.0099 -0.0104 -0.0890 -0.0572 26 N :g500 -0.0116 -0.0131 0.0000 -0.0208 -0.0000 -0.1144 27 N :g500 0.0152 0.0192 0.0055 0.0340 -0.0861 -0.1023 28 N :g500 -0.0058 -0.0065 -0.0099 -0.0104 0.0890 -0.0572 29 N :g500 0.0152 0.0192 -0.0055 0.0340 0.0861 -0.1023 30 N :g500 0.0202 0.0327 -0.0000 0.0539 -0.0000 -0.0512 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6192 0.3636 -0.1725 -0.7968 0.1492 -0.0000 -0.6959 2 N :px 0.0030 -0.8186 0.0769 -2.3188 -0.3622 0.0000 2.0167 3 N :px -0.0525 3.5707 -0.3483 9.5245 1.5473 -0.0000 -8.8554 4 N :px 0.0525 -1.2059 0.0745 -0.8119 -0.2157 0.0000 0.7947 5 N :dxz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 -0.0000 -0.1077 6 N :dxz -0.0039 0.0788 0.5908 -0.0304 1.4312 -0.0000 0.8110 7 N :dxz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 0.0000 -0.2334 8 N :fxxx 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746 9 N :fxyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746 10 N :fxzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 0.0000 0.0775 11 N :fxxx 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694 12 N :fxyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694 13 N :fxzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 -0.0000 1.2768 14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543 15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543 16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 0.0000 -0.0503 Orbital 8 9 10 11 1 N :px -0.1830 0.0757 -0.0000 -4.1812 2 N :px 0.5633 -0.1971 -0.0000 0.6045 3 N :px -2.5091 0.8341 0.0000 5.3574 4 N :px 0.1995 -0.0822 0.0000 0.8434 5 N :dxz 0.2729 0.1342 0.0000 0.1431 6 N :dxz -1.9772 -0.2357 -0.0000 -0.5875 7 N :dxz 0.4869 -0.0107 -0.0000 0.0487 8 N :fxxx 0.0182 -0.0248 -0.0034 0.1450 9 N :fxyy 0.0182 -0.0248 0.0102 0.1450 10 N :fxzz 0.0412 0.0367 -0.0000 0.0907 11 N :fxxx 0.4513 -0.1044 -0.0032 -0.5293 12 N :fxyy 0.4513 -0.1044 0.0095 -0.5293 13 N :fxzz 0.1185 -0.1701 -0.0000 -0.4954 14 N :g500 0.1357 0.1837 -0.1433 0.0677 15 N :g500 0.1357 0.1837 0.4300 0.0677 16 N :g500 0.1179 -0.1762 0.0000 0.0519 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6192 0.3636 -0.1725 -0.7968 0.1492 0.0000 -0.6959 2 N :py 0.0030 -0.8186 0.0769 -2.3188 -0.3622 -0.0000 2.0167 3 N :py -0.0525 3.5707 -0.3483 9.5245 1.5473 0.0000 -8.8554 4 N :py 0.0525 -1.2059 0.0745 -0.8119 -0.2157 -0.0000 0.7947 5 N :dyz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 0.0000 -0.1077 6 N :dyz -0.0039 0.0788 0.5908 -0.0304 1.4312 0.0000 0.8110 7 N :dyz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 -0.0000 -0.2334 8 N :fxxy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746 9 N :fyyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746 10 N :fyzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 -0.0000 0.0775 11 N :fxxy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694 12 N :fyyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694 13 N :fyzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 0.0000 1.2768 14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543 15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543 16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 -0.0000 -0.0503 Orbital 8 9 10 11 1 N :py -0.1830 0.0757 -0.0000 -4.1812 2 N :py 0.5633 -0.1971 0.0000 0.6045 3 N :py -2.5091 0.8341 0.0000 5.3574 4 N :py 0.1995 -0.0822 0.0000 0.8434 5 N :dyz 0.2729 0.1342 0.0000 0.1431 6 N :dyz -1.9772 -0.2357 -0.0000 -0.5875 7 N :dyz 0.4869 -0.0107 0.0000 0.0487 8 N :fxxy 0.0182 -0.0248 0.0102 0.1450 9 N :fyyy 0.0182 -0.0248 -0.0034 0.1450 10 N :fyzz 0.0412 0.0367 0.0000 0.0907 11 N :fxxy 0.4513 -0.1044 0.0095 -0.5293 12 N :fyyy 0.4513 -0.1044 -0.0032 -0.5293 13 N :fyzz 0.1185 -0.1701 -0.0000 -0.4954 14 N :g500 0.1357 0.1837 0.4300 0.0677 15 N :g500 0.1357 0.1837 -0.1433 0.0677 16 N :g500 0.1179 -0.1762 0.0000 0.0519 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1621 0.0426 -0.3689 -0.1945 0.0000 -0.1420 2.4252 2 N :dxy -0.7282 -0.2400 2.5760 0.8307 -0.0000 0.4567 -8.8733 3 N :dxy 0.7281 0.1412 -0.5762 -0.0643 0.0000 -0.0688 0.7014 4 N :fxyz -0.0004 -0.0714 -0.0034 0.0201 -0.0000 0.8204 0.0604 5 N :fxyz -0.0080 0.6792 0.0246 0.0564 0.0000 -0.3367 -0.0237 6 N :g500 0.0687 0.0198 -0.1779 -0.1632 0.2040 -0.0385 0.8847 7 N :g500 0.0687 0.0198 -0.1779 -0.1632 -0.2040 -0.0385 0.8847 8 N :g500 0.0680 0.0110 -0.1721 0.3602 0.0000 -0.0735 0.9251 Orbital 8 1 N :dxy -2.3671 2 N :dxy 14.2135 3 N :dxy -0.7669 6 N :g500 -1.5693 7 N :g500 -1.5693 8 N :g500 -1.5985 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0026 0.0134 0.0663 0.0730 0.0000 -0.1713 2 N :s 0.0041 0.7112 -0.2818 0.2256 0.0865 0.0000 -0.9945 3 N :s 0.0014 0.0150 -0.0935 -0.5118 -0.9584 0.0000 1.3860 4 N :s -0.0050 0.0073 0.0191 -0.2933 -1.5758 -0.0000 -0.7764 5 N :s -0.0027 -0.0234 -0.6620 1.8682 10.8812 0.0000 -1.9893 6 N :pz -0.0086 0.1761 0.6059 -0.5261 0.2082 0.0000 -0.6255 7 N :pz 0.0056 -0.0034 0.1259 0.2649 -0.4246 -0.0000 -0.5287 8 N :pz 0.0021 -0.0103 -0.5758 -1.2122 1.8738 -0.0000 2.1567 9 N :pz 0.0020 -0.0148 1.0223 1.1027 -4.1500 -0.0000 -0.9530 10 N :dxx -0.0006 0.0023 -0.0047 -0.0167 -0.0342 0.0804 0.0391 11 N :dyy -0.0006 0.0023 -0.0047 -0.0167 -0.0342 -0.0804 0.0391 12 N :dzz -0.0009 0.0019 -0.0072 -0.0294 -0.0142 0.0000 0.0733 13 N :dxx 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 -0.3574 0.1547 14 N :dyy 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 0.3574 0.1547 15 N :dzz 0.0029 -0.0061 0.0227 0.0053 -0.1617 0.0000 -0.0183 16 N :dxx 0.0005 0.0043 -0.0414 -0.3631 -1.0274 0.4457 0.7956 17 N :dyy 0.0005 0.0043 -0.0414 -0.3631 -1.0274 -0.4457 0.7956 18 N :dzz 0.0010 0.0011 -0.1180 -0.6364 -0.6366 -0.0000 1.6301 19 N :fxxz -0.0002 0.0001 0.0052 0.0109 -0.0128 -0.0007 -0.0230 20 N :fyyz -0.0002 0.0001 0.0052 0.0109 -0.0128 0.0007 -0.0230 21 N :fzzz -0.0002 0.0001 0.0027 0.0072 -0.0079 -0.0000 -0.0120 22 N :fxxz 0.0001 0.0003 0.0636 0.1294 -0.1838 0.0072 -0.2715 23 N :fyyz 0.0001 0.0003 0.0636 0.1294 -0.1838 -0.0072 -0.2715 24 N :fzzz -0.0000 0.0006 0.0754 0.1643 -0.2424 0.0000 -0.3539 25 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 0.0329 0.0111 26 N :g500 -0.0003 0.0010 -0.0013 -0.0087 -0.0241 0.0000 0.0221 27 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 0.0332 0.0312 28 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 -0.0329 0.0111 29 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 -0.0332 0.0312 30 N :g500 -0.0003 0.0006 -0.0031 -0.0103 -0.0001 0.0000 0.0260 Orbital 8 9 10 11 12 1 N :s 0.1630 0.0387 -0.0000 0.1066 -0.3860 2 N :s 0.9916 0.2285 -0.0000 0.2024 -0.9218 3 N :s -1.9805 -1.2059 -0.0000 -0.5839 5.9196 4 N :s 0.2623 0.3521 0.0000 1.0402 -8.0285 5 N :s 11.2229 0.8937 -0.0000 -2.8227 -8.5634 6 N :pz -0.3503 -0.2320 -0.0000 -0.4588 0.0791 7 N :pz -0.4548 -4.3439 0.0000 0.7366 0.0246 8 N :pz 1.8336 17.9304 0.0000 -3.3922 0.0175 9 N :pz -3.5489 -0.0723 0.0000 1.9971 1.8865 10 N :dxx -0.0735 -0.0025 -0.1376 -0.0166 0.1722 11 N :dyy -0.0735 -0.0025 0.1376 -0.0166 0.1722 12 N :dzz -0.0125 -0.0427 -0.0000 -0.0793 0.1413 13 N :dxx -0.0646 -0.1519 1.0144 -0.2738 0.2967 14 N :dyy -0.0646 -0.1519 -1.0144 -0.2738 0.2967 15 N :dzz -0.3371 -0.0286 -0.0000 0.4798 0.7819 16 N :dxx -1.8085 -0.5302 -0.2572 0.1916 2.1714 17 N :dyy -1.8085 -0.5302 0.2572 0.1916 2.1714 18 N :dzz -0.4679 -2.1677 0.0000 -1.0787 1.2549 19 N :fxxz -0.0169 -0.0918 0.0177 0.0519 0.0034 20 N :fyyz -0.0169 -0.0918 -0.0177 0.0519 0.0034 21 N :fzzz -0.0048 -0.0760 0.0000 0.0276 -0.0099 22 N :fxxz -0.2058 -1.6878 -0.2031 0.5915 -0.0018 23 N :fyyz -0.2058 -1.6878 0.2031 0.5915 -0.0018 24 N :fzzz -0.3165 -1.9372 0.0000 0.8393 0.1429 25 N :g500 -0.0255 -0.0051 -0.0648 0.0012 0.0605 26 N :g500 -0.0510 -0.0101 -0.0000 0.0025 0.1210 27 N :g500 -0.0372 -0.0200 -0.0709 -0.0155 0.1178 28 N :g500 -0.0255 -0.0051 0.0648 0.0012 0.0605 29 N :g500 -0.0372 -0.0200 0.0709 -0.0155 0.1178 30 N :g500 0.0007 -0.0052 -0.0000 -0.0410 0.0359 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621 2 N :px 0.0506 0.9166 -0.9293 -2.5766 -0.0000 1.3048 -2.2462 3 N :px -0.2527 -3.9617 3.8854 10.4681 0.0000 -5.7625 9.5788 4 N :px 0.2389 1.8837 -1.1286 -0.9249 -0.0000 0.9623 -0.7550 5 N :dxz 0.0001 -0.0086 0.1349 -0.0678 -0.0000 -0.1790 -0.1086 6 N :dxz 0.0087 0.0572 -0.5899 0.3156 0.0000 1.6077 1.0043 7 N :dxz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445 8 N :fxxx 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719 9 N :fxyy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719 10 N :fxzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821 11 N :fxxx 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399 12 N :fxyy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399 13 N :fxzz 0.0255 0.4242 -0.4466 -1.1613 -0.0000 0.8547 -1.2106 14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442 15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442 16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 -0.0000 -0.0908 -0.0544 Orbital 8 9 10 1 N :px 0.1218 -0.0000 0.9816 2 N :px 0.7309 -0.0000 -0.1927 3 N :px -2.8189 0.0000 -1.0631 4 N :px -0.1527 -0.0000 -0.3542 5 N :dxz 0.0461 0.0000 0.6149 6 N :dxz -0.1766 -0.0000 -2.2323 7 N :dxz 1.1127 0.0000 0.4599 8 N :fxxx -0.0026 0.0072 0.0162 9 N :fxyy -0.0026 -0.0215 0.0162 10 N :fxzz 0.0656 0.0000 -0.2012 11 N :fxxx 0.4428 0.0012 0.0904 12 N :fxyy 0.4428 -0.0037 0.0904 13 N :fxzz -0.4927 -0.0000 0.0062 14 N :g500 0.0217 -0.1451 0.0746 15 N :g500 0.0217 0.4354 0.0746 16 N :g500 -0.0011 0.0000 0.4231 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621 2 N :py 0.0506 0.9166 -0.9293 -2.5766 0.0000 1.3048 -2.2462 3 N :py -0.2527 -3.9617 3.8854 10.4681 -0.0000 -5.7625 9.5788 4 N :py 0.2389 1.8837 -1.1286 -0.9249 0.0000 0.9623 -0.7550 5 N :dyz 0.0001 -0.0086 0.1349 -0.0678 0.0000 -0.1790 -0.1086 6 N :dyz 0.0087 0.0572 -0.5899 0.3156 -0.0000 1.6077 1.0043 7 N :dyz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445 8 N :fxxy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719 9 N :fyyy 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719 10 N :fyzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821 11 N :fxxy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399 12 N :fyyy 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399 13 N :fyzz 0.0255 0.4242 -0.4466 -1.1613 0.0000 0.8547 -1.2106 14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442 15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442 16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 0.0000 -0.0908 -0.0544 Orbital 8 9 10 1 N :py 0.1218 -0.0000 0.9816 2 N :py 0.7309 -0.0000 -0.1927 3 N :py -2.8189 0.0000 -1.0631 4 N :py -0.1527 -0.0000 -0.3542 5 N :dyz 0.0461 0.0000 0.6149 6 N :dyz -0.1766 -0.0000 -2.2323 7 N :dyz 1.1127 0.0000 0.4599 8 N :fxxy -0.0026 -0.0215 0.0162 9 N :fyyy -0.0026 0.0072 0.0162 10 N :fyzz 0.0656 0.0000 -0.2012 11 N :fxxy 0.4428 -0.0037 0.0904 12 N :fyyy 0.4428 0.0012 0.0904 13 N :fyzz -0.4927 -0.0000 0.0062 14 N :g500 0.0217 0.4354 0.0746 15 N :g500 0.0217 -0.1451 0.0746 16 N :g500 -0.0011 0.0000 0.4231 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1609 0.2751 -0.1661 0.0000 0.2109 0.6425 1.8502 2 N :dxy -0.7148 -2.0287 1.2404 -0.0000 -0.9292 -2.1034 -5.7230 3 N :dxy 0.8914 0.5145 -0.5479 0.0000 0.1284 0.1199 0.6659 4 N :fxyz -0.0014 -0.0353 -0.0641 -0.0000 -0.1582 -0.7970 0.2718 5 N :fxyz 0.0144 0.4062 0.7499 0.0000 -0.0405 0.4781 -0.1803 6 N :g500 0.0658 0.1297 -0.0786 0.2042 0.0183 0.2269 0.5372 7 N :g500 0.0658 0.1297 -0.0786 -0.2042 0.0183 0.2269 0.5372 8 N :g500 0.0663 0.1419 -0.0633 0.0000 0.5609 0.0796 0.5501 Orbital 8 1 N :dxy -3.0115 2 N :dxy 16.6569 3 N :dxy -1.1101 4 N :fxyz -0.0298 5 N :fxyz 0.0267 6 N :g500 -1.8166 7 N :g500 -1.8166 8 N :g500 -1.7829 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.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 : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3099487305400004 Iter. 1: Coupled cluster CC2 energy : -109.3061042909590412 Iter. 2: Coupled cluster CC2 energy : -109.3495844473727203 Iter. 3: Coupled cluster CC2 energy : -109.3652162539144967 Iter. 4: Coupled cluster CC2 energy : -109.3657276855945213 Iter. 5: Coupled cluster CC2 energy : -109.3658789141191932 Iter. 6: Coupled cluster CC2 energy : -109.3658781458682654 Iter. 7: Coupled cluster CC2 energy : -109.3658947796271548 Iter. 8: Coupled cluster CC2 energy : -109.3658995591309520 Iter. 9: Coupled cluster CC2 energy : -109.3658974496543266 Iter. 10: Coupled cluster CC2 energy : -109.3658979410128893 Iter. 11: Coupled cluster CC2 energy : -109.3658976685866548 Iter. 12: Coupled cluster CC2 energy : -109.3658976748974112 CC2 energy converged to within 0.10D-07 is -109.365897674897 Final 2-norm of the CC vector function: 3.24686352D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5984170733 Total MP2 energy: -109.3099487305 Total CC2 energy: -109.3658976749 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5410320616 14.7222312982 2 0.5957945369 16.2123940528 3 0.6271887495 17.0666740352 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.824865613293198 @@ 1 2 -108.770103138032042 @@ 1 3 -108.738708925381815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4523 % Double Excitation Contribution : 8.5477 % ||T1||/||T2|| : 3.2709 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 | | 0.930714 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.070159 | | 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.070159 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.074045 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117275 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7196 % Double Excitation Contribution : 17.2804 % ||T1||/||T2|| : 2.1879 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 | | 0.875779 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.100441 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.087475 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.120811 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.190227 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.120811 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.190227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.181901 Printed all double excitations greater than 0.083139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4165 % Double Excitation Contribution : 24.5835 % ||T1||/||T2|| : 1.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.256217 | | 2 2 | 1 1 | 82 | | 0.551895 | | 3 3 | 1 1 | 97 | | 0.551895 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.192125 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.325677 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.192125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.173685 Printed all double excitations greater than 0.099163 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5196987236 14.1417216420 2 0.5556850961 15.1209606506 3 0.6236783056 16.9711499979 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.846198951271987 @@ 1 2 -108.810212578764123 @@ 1 3 -108.742219369269804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6042 % Double Excitation Contribution (+/-): 1.2236 % / 2.1722 % ||T1||/||T2|| : 5.3337 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 | | 0.899025 | | 5 5 | 1 2 | 140 | | -0.336336 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.038905 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042214 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042214 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.045600 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.045600 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.054938 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.054938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4573 % Double Excitation Contribution (+/-): 1.6549 % / 2.8878 % ||T1||/||T2|| : 4.5840 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 | | 0.354882 | | 5 5 | 1 2 | 140 | | 0.841019 | | 5 5 | 2 2 | 141 | | -0.225635 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.056625 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.060348 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.068700 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.056625 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.060348 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.068700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1974 % Double Excitation Contribution (+/-): 3.5184 % / 1.2842 % ||T1||/||T2|| : 4.4522 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 | | 0.655262 | | 3 3 | 1 1 | 97 | | 0.655262 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.163904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043830 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4469524906 12.1621959445 2 0.5753221660 15.6553125037 3 0.6291749189 17.1207204528 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918945184325935 @@ 2 2 -108.790575508890541 @@ 2 3 -108.736722756022075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0567 % Double Excitation Contribution : 22.9433 % ||T1||/||T2|| : 1.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.180493 | | 6 5 | 1 2 | 97 | | 0.839620 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.114884 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.166566 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.264481 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218775 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.125345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.175564 Printed all double excitations greater than 0.095798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8648 % Double Excitation Contribution : 5.1352 % ||T1||/||T2|| : 4.2981 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 | | 0.968203 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069878 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050560 | | 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.047922 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.083176 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.078162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4414 % Double Excitation Contribution : 8.5586 % ||T1||/||T2|| : 3.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.893734 | | 6 5 | 1 2 | 97 | | 0.295834 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.083525 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.062643 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.061116 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.094832 | | 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.061303 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094343 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058510 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3938959474 10.7184539641 2 0.5586995757 15.2029888117 3 0.6178918763 16.8136932452 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.972001727473568 @@ 2 2 -108.807198099221864 @@ 2 3 -108.748005798633045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7567 % Double Excitation Contribution (+/-): 1.3233 % / 3.9200 % ||T1||/||T2|| : 4.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.956052 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.054366 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.080942 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.078568 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.099800 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.066195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194686 Printed all double excitations greater than 0.045796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3845 % Double Excitation Contribution (+/-): 0.5164 % / 1.0991 % ||T1||/||T2|| : 7.8038 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 | | 0.968542 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.034311 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.034290 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.036697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1040 % Double Excitation Contribution (+/-): 1.1463 % / 2.7497 % ||T1||/||T2|| : 4.9667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927822 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.041062 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.075449 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.052286 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.052906 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.048230 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.046470 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039476 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4469524906 12.1621959445 2 0.5753221660 15.6553125037 3 0.6291749189 17.1207204528 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918945184325949 @@ 3 2 -108.790575508890541 @@ 3 3 -108.736722756022132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0567 % Double Excitation Contribution : 22.9433 % ||T1||/||T2|| : 1.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.180493 | | 7 5 | 1 2 | 97 | | 0.839620 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.114884 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218775 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.125345 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.264481 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.166566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.175564 Printed all double excitations greater than 0.095798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8648 % Double Excitation Contribution : 5.1352 % ||T1||/||T2|| : 4.2981 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 | | 0.968203 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050560 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069878 | | 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.047922 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.078162 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.083176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4414 % Double Excitation Contribution : 8.5586 % ||T1||/||T2|| : 3.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.893734 | | 7 5 | 1 2 | 97 | | 0.295834 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.094832 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.061116 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.062643 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.083525 | | 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.061303 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091130 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.094343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058510 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3938959474 10.7184539641 2 0.5586995757 15.2029888117 3 0.6178918763 16.8136932452 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.972001727473582 @@ 3 2 -108.807198099221850 @@ 3 3 -108.748005798633102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7567 % Double Excitation Contribution (+/-): 1.3233 % / 3.9200 % ||T1||/||T2|| : 4.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.956052 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.054366 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.099800 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.066195 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.080942 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.078568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194686 Printed all double excitations greater than 0.045796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3845 % Double Excitation Contribution (+/-): 0.5164 % / 1.0991 % ||T1||/||T2|| : 7.8038 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 | | 0.968542 | +-----------------------------------------------------------------------------+ | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.036697 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.034311 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.034290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1040 % Double Excitation Contribution (+/-): 1.1463 % / 2.7497 % ||T1||/||T2|| : 4.9667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927822 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.048230 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.052906 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.075449 | | 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.041062 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.048734 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.046470 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.052286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039476 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6298452235 17.1389603700 2 0.6376277172 17.3507327949 3 0.8493912695 23.1131121788 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.736052451378569 @@ 4 2 -108.728269957723214 @@ 4 3 -108.516506405401742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4846 % Double Excitation Contribution : 22.5154 % ||T1||/||T2|| : 1.8551 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 | | 0.611935 | | 3 2 | 1 1 | 25 | | 0.611945 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.218325 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.187323 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.218323 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.187321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.176051 Printed all double excitations greater than 0.094901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0549 % Double Excitation Contribution : 20.9451 % ||T1||/||T2|| : 1.9428 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 | | -0.618431 | | 3 2 | 1 1 | 25 | | 0.618438 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.195303 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.195303 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.195301 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.195301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.177826 Printed all double excitations greater than 0.091532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5654 % Double Excitation Contribution : 82.4346 % ||T1||/||T2|| : 0.4616 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 | | 0.213628 | | 2 3 | 2 1 | 41 | | 0.201213 | | 3 2 | 1 1 | 25 | | 0.213716 | | 3 2 | 2 1 | 26 | | 0.201297 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.436642 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.465674 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.436447 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.465470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.083822 Printed all double excitations greater than 0.181587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6316190815 17.1872295015 2 0.6369618240 17.3326129206 3 0.8477976839 23.0697485094 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.734278593378960 @@ 4 2 -108.728935850871878 @@ 4 3 -108.518099990981312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2604 % Double Excitation Contribution (+/-): 0.5806 % / 5.1590 % ||T1||/||T2|| : 4.0525 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 | | 0.675293 | | 3 2 | 1 1 | 25 | | 0.675255 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.103522 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.086281 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.103528 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.086285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194176 Printed all double excitations greater than 0.047915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1161 % Double Excitation Contribution (+/-): 0.5967 % / 6.2872 % ||T1||/||T2|| : 3.6779 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 | | -0.671115 | | 3 2 | 1 1 | 25 | | 0.671219 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.123258 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.088136 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.123240 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.088123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192993 Printed all double excitations greater than 0.052474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0512 % Double Excitation Contribution (+/-): 0.1908 % / 57.7580 % ||T1||/||T2|| : 0.8519 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 | | 0.316765 | | 2 3 | 2 1 | 41 | | 0.323865 | | 3 2 | 1 1 | 25 | | 0.316806 | | 3 2 | 2 1 | 26 | | 0.323909 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.392638 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.363668 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392587 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.363619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.129694 Printed all double excitations greater than 0.152248 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2787369912 7.5848193614 2 0.3449730070 9.3871930350 3 0.4826878089 13.1346034213 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.087160683685184 @@ 5 2 -109.020924667918777 @@ 5 3 -108.883209866002929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6426 % Double Excitation Contribution : 3.3574 % ||T1||/||T2|| : 5.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.690293 | | 7 3 | 1 1 | 101 | | 0.690293 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.037682 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.037682 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047342 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5706 % Double Excitation Contribution : 4.4294 % ||T1||/||T2|| : 4.6450 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 | | 0.624580 | | 5 1 | 2 3 | 58 | | -0.215575 | | 6 2 | 1 1 | 85 | | -0.503494 | | 7 3 | 1 1 | 101 | | -0.503494 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053675 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.066606 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.066606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0282 % Double Excitation Contribution : 6.9718 % ||T1||/||T2|| : 3.6529 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 | | 0.213233 | | 5 1 | 1 3 | 57 | | 0.833026 | | 6 2 | 1 1 | 85 | | 0.265618 | | 7 3 | 1 1 | 101 | | 0.265618 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.086484 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.070699 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.108291 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.108291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052808 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1584729308 4.3122678066 2 0.2059958817 5.6054330831 3 0.3467977994 9.4368481622 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.207424744107087 @@ 5 2 -109.159901793181049 @@ 5 3 -109.019099875515138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2462 % Double Excitation Contribution (+/-): 0.2644 % / 0.4894 % ||T1||/||T2|| : 11.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.689777 | | 7 3 | 1 1 | 101 | | 0.689777 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004185 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008226 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006719 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005002 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005100 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007288 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.005531 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.008226 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007288 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006719 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005002 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005100 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.005531 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004185 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007610 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009095 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014085 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007401 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008212 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004098 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004238 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.016421 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004098 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004238 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004168 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004111 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.013815 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.014085 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011419 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007401 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009090 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008212 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.016421 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007610 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009095 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008022 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005832 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003634 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003634 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009176 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004662 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006099 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009176 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006099 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006063 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008258 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006363 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005179 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007619 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008153 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.005568 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005003 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009361 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005769 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006985 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003821 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003744 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009361 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005769 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009176 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006099 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009176 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004662 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006099 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006063 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009361 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005769 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.007619 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008153 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.005568 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006363 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005179 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005003 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006985 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003821 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003744 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008258 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009361 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005769 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.013815 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011419 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009090 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008022 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005832 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004168 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.003473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2017 % Double Excitation Contribution (+/-): 0.2009 % / 0.5974 % ||T1||/||T2|| : 11.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.695707 | | 7 3 | 1 1 | 101 | | -0.695707 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003910 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008520 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007251 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005134 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005434 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007637 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.005727 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008520 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.007637 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007251 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005134 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005434 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.005727 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003910 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.008021 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009269 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.015660 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013362 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010018 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.003904 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009599 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006847 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003991 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004888 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005014 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.017090 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003991 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004888 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005014 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.013717 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015660 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008523 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013362 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008226 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010018 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.003904 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.017090 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.008021 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.009269 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009599 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006847 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009021 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004918 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006064 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005719 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009114 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006144 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005474 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007678 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008650 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.005572 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004823 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009076 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005687 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009021 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004918 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006064 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005719 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007678 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.008650 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.005572 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006144 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005474 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004823 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009114 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009076 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005687 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005070 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004310 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003716 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004126 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005089 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004439 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005070 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004310 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.013717 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003716 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008523 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.008226 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004126 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005089 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.003574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4545 % Double Excitation Contribution (+/-): 0.5099 % / 1.0357 % ||T1||/||T2|| : 7.9814 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 | | 0.931176 | | 5 1 | 2 3 | 58 | | -0.300627 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043646 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043646 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035798 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024864 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2402123444 6.5365103963 2 0.4254175205 11.5761995994 3 0.6443536089 17.5337536182 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.125685330466212 @@ 6 2 -108.940480154417870 @@ 6 3 -108.721544066021664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4404 % Double Excitation Contribution : 6.5596 % ||T1||/||T2|| : 3.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.953499 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.080419 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.052940 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.107081 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.128498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193329 Printed all double excitations greater than 0.051223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9867 % Double Excitation Contribution : 3.0133 % ||T1||/||T2|| : 5.6733 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 | 49 | | 0.943076 | | 5 2 | 2 1 | 50 | | -0.252250 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.037823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1363 % Double Excitation Contribution : 7.8637 % ||T1||/||T2|| : 3.4230 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 | 49 | | 0.206835 | | 5 2 | 2 1 | 50 | | 0.924876 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | -0.064786 | | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.113776 | | 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.067110 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.126448 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.067095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191975 Printed all double excitations greater than 0.056085 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2064480043 5.6177359641 2 0.3828278642 10.4172760983 3 0.6381624232 17.3652828857 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.159449670609732 @@ 6 2 -108.983069810725652 @@ 6 3 -108.727735251709419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1795 % Double Excitation Contribution (+/-): 0.5670 % / 1.2534 % ||T1||/||T2|| : 7.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.974608 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.030698 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.027418 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052248 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041020 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.2047 % / 0.6451 % ||T1||/||T2|| : 10.8015 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 | 49 | | 0.939596 | | 5 2 | 2 1 | 50 | | -0.283358 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004831 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.015410 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004226 | | 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.003786 | | 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.006072 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.011618 | | 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | 0.007396 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.006223 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011681 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005707 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007517 | | 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.003861 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004679 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007770 | | 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.005020 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.005439 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004216 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007770 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004216 | | 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.005535 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.009615 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.006629 | | 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003822 | | 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004069 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004624 | | 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.003974 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.005063 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007356 | | 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.003953 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.005506 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.005081 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.007469 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.009197 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.015054 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.015424 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.009968 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.012186 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | 0.004194 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.010876 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006234 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007970 | | 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.005041 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.008018 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.015124 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.010289 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | 0.004056 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016715 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.003854 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004137 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004156 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004064 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.003870 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.005056 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.005606 | | 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004534 | | 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | 0.003895 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004373 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004163 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010465 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.004357 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004474 | | 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.003966 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005171 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.008022 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.007065 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.004912 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | -0.005199 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.006288 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.005126 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004798 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004052 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.004086 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.012762 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004132 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004782 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.004573 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004958 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004366 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004427 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006366 | | 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003949 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008726 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.005031 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007396 | | 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.003822 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005178 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | 0.006636 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.009577 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | 0.003790 | | 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.008170 | | 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.003830 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005242 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.005901 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005242 | | 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004336 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007455 | | 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004278 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004782 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004650 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004204 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004333 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006123 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.005020 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.009639 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004381 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004223 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007329 | | 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004079 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.006540 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.003687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1117 % Double Excitation Contribution (+/-): 0.8331 % / 2.0551 % ||T1||/||T2|| : 5.7985 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 | 49 | | 0.275684 | | 5 2 | 2 1 | 50 | | 0.843996 | | 6 1 | 1 2 | 17 | | 0.363386 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.047688 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.053452 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045014 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.046835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033990 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2402123444 6.5365103963 2 0.4254175205 11.5761995994 3 0.6443536089 17.5337536182 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.125685330466226 @@ 7 2 -108.940480154417870 @@ 7 3 -108.721544066021664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4404 % Double Excitation Contribution : 6.5596 % ||T1||/||T2|| : 3.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.953499 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.080419 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.052940 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.128498 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.107081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193329 Printed all double excitations greater than 0.051223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9867 % Double Excitation Contribution : 3.0133 % ||T1||/||T2|| : 5.6733 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 | 57 | | 0.943076 | | 5 3 | 2 1 | 58 | | -0.252250 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.037823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1363 % Double Excitation Contribution : 7.8637 % ||T1||/||T2|| : 3.4230 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 | 57 | | 0.206835 | | 5 3 | 2 1 | 58 | | 0.924876 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | -0.064786 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.126448 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.067095 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.113776 | | 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.067110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191975 Printed all double excitations greater than 0.056085 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2064480043 5.6177359641 2 0.3828278642 10.4172760983 3 0.6381624232 17.3652828857 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.159449670609760 @@ 7 2 -108.983069810725638 @@ 7 3 -108.727735251709419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1795 % Double Excitation Contribution (+/-): 0.5670 % / 1.2534 % ||T1||/||T2|| : 7.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.974608 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.030698 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.027418 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041020 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041074 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.2047 % / 0.6451 % ||T1||/||T2|| : 10.8015 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 | 57 | | 0.939596 | | 5 3 | 2 1 | 58 | | -0.283358 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004831 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.015410 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004226 | | 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.003786 | | 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.006072 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.011618 | | 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | 0.007396 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.006223 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011681 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005707 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007517 | | 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.003861 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004679 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007770 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004216 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007770 | | 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.005020 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.005439 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004216 | | 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.005535 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.009615 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.006629 | | 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003822 | | 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004069 | | 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.003870 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.005606 | | 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004534 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006234 | | 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.005041 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.008018 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.015124 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.010289 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | 0.004056 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016715 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.003854 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004137 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007970 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004156 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.005081 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.009197 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.015424 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.012186 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.006540 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.010876 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004624 | | 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.003974 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.005063 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007356 | | 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.003953 | | 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | 0.003895 | | 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004336 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004782 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004650 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004373 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004163 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010465 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.012762 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005242 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004132 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004782 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.004573 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004958 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004366 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004427 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.007065 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.004912 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | -0.005199 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.006288 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007455 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008726 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004278 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.005031 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006366 | | 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003949 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007396 | | 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.003822 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005178 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | 0.006636 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.009577 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | 0.003790 | | 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.008170 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.005126 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004204 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004798 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005242 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.005901 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.004357 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004474 | | 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.003966 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005171 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.008022 | | 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.003830 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004052 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.004086 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003800 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006123 | | 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004064 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.005056 | | 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004079 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.005020 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.009639 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004381 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004223 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007329 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.005506 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004333 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.007469 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.015054 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.009968 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | -0.004194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.003687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1117 % Double Excitation Contribution (+/-): 0.8331 % / 2.0551 % ||T1||/||T2|| : 5.7985 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 | 57 | | 0.275684 | | 5 3 | 2 1 | 58 | | 0.843996 | | 7 1 | 1 2 | 17 | | 0.363386 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.046835 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.053452 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045014 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.047688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033990 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2482826299 6.7561140342 2 0.2787371150 7.5848227311 3 0.7504018293 20.4194724884 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.117615045020713 @@ 8 2 -109.087160559850645 @@ 8 3 -108.615495845618483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2031 % Double Excitation Contribution : 2.7969 % ||T1||/||T2|| : 5.8952 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 | 41 | | 0.690965 | | 7 2 | 1 1 | 25 | | -0.690958 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.035523 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.035524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6426 % Double Excitation Contribution : 3.3574 % ||T1||/||T2|| : 5.3652 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 | 41 | | 0.690292 | | 7 2 | 1 1 | 25 | | 0.690295 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.036954 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.036955 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047341 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4512 % Double Excitation Contribution : 7.5488 % ||T1||/||T2|| : 3.4996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.671913 | | 7 2 | 2 1 | 26 | | 0.671875 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.081067 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.093515 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.093525 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.081058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192303 Printed all double excitations greater than 0.054950 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2059938365 5.6053774285 2 0.2452565281 6.6737696153 3 0.7478732035 20.3506650807 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.159903838447391 @@ 8 2 -109.120641146826813 @@ 8 3 -108.618024471399977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2017 % Double Excitation Contribution (+/-): 0.2009 % / 0.5974 % ||T1||/||T2|| : 11.1474 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 | 41 | | 0.695719 | | 7 2 | 1 1 | 25 | | 0.695697 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.008522 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.007637 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005727 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.008520 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.007637 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005727 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003910 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.007252 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005134 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005434 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003910 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.007252 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005134 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005435 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004442 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005717 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004347 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014980 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009969 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008975 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.017769 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.011414 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.010315 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003720 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.013716 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.017766 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.008523 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.011414 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008227 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.010315 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003719 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014983 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.009969 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008975 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005717 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004346 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004442 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009022 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006065 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004918 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005719 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009115 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.006145 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005474 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.007680 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.008650 | | 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.005573 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.004823 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005089 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009077 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005687 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004918 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009022 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006065 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005719 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009077 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.007678 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.008651 | | 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.005573 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.006145 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005474 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.004823 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005687 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009115 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005089 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005070 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004309 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004125 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003748 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005290 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.003991 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004439 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005070 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004310 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004439 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.013717 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.008523 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008227 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004125 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005289 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003748 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.003991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.003574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9598 % Double Excitation Contribution (+/-): 0.2397 % / 0.8005 % ||T1||/||T2|| : 9.7536 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 | 41 | | -0.697016 | | 7 2 | 1 1 | 25 | | 0.697017 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.020782 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.020786 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023475 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8666 % Double Excitation Contribution (+/-): 0.4878 % / 1.6455 % ||T1||/||T2|| : 6.7731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.688200 | | 7 2 | 2 1 | 26 | | 0.688295 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.036114 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.042286 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.042305 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029212 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3658976748974112 Iter. 1: Coupled cluster CCSD energy : -109.0169373646824056 Iter. 2: Coupled cluster CCSD energy : -109.1665852798765997 Iter. 3: Coupled cluster CCSD energy : -109.1721670069545240 Iter. 4: Coupled cluster CCSD energy : -109.1805823835402123 Iter. 5: Coupled cluster CCSD energy : -109.1841588094600723 Iter. 6: Coupled cluster CCSD energy : -109.1853728883592396 Iter. 7: Coupled cluster CCSD energy : -109.1856966019332731 Iter. 8: Coupled cluster CCSD energy : -109.1858413295949504 Iter. 9: Coupled cluster CCSD energy : -109.1858612458671587 Iter. 10: Coupled cluster CCSD energy : -109.1858460958262924 Iter. 11: Coupled cluster CCSD energy : -109.1858571847618009 Iter. 12: Coupled cluster CCSD energy : -109.1858544375305655 Iter. 13: Coupled cluster CCSD energy : -109.1858548313117439 Iter. 14: Coupled cluster CCSD energy : -109.1858549328669312 Iter. 15: Coupled cluster CCSD energy : -109.1858551713938539 Iter. 16: Coupled cluster CCSD energy : -109.1858552945195129 Iter. 17: Coupled cluster CCSD energy : -109.1858553211394138 Iter. 18: Coupled cluster CCSD energy : -109.1858553039405137 Iter. 19: Coupled cluster CCSD energy : -109.1858553127409550 CCSD energy converged to within 0.10D-07 is -109.185855312741 Final 2-norm of the CC vector function: 2.84365015D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5984170733 Total RSTAR energy: -109.3658976749 Total CCSD energy: -109.1858553127 +--------------------------------------------+ ! 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: 59609 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 0.2655899714 7.2270707550 2 0.4255583489 11.5800317354 3 0.4962677493 13.5041323970 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.920265341306603 @@ 1 2 -108.760296963852795 @@ 1 3 -108.689587563448370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2289 % Double Excitation Contribution : 98.7711 % ||T1||/||T2|| : 0.1115 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 | | -0.066033 | | 2 2 | 2 1 | 83 | | 0.026674 | | 3 3 | 1 1 | 97 | | -0.066033 | | 3 3 | 2 1 | 98 | | 0.026674 | | 5 5 | 1 2 | 140 | | -0.026999 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393793 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393793 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.022171 Printed all double excitations greater than 0.198767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9724 % Double Excitation Contribution : 98.0276 % ||T1||/||T2|| : 0.1418 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 | | -0.029364 | | 2 2 | 1 1 | 82 | | -0.085094 | | 2 2 | 2 1 | 83 | | 0.031383 | | 3 3 | 1 1 | 97 | | -0.085094 | | 3 3 | 2 1 | 98 | | 0.031383 | | 5 5 | 1 2 | 140 | | -0.031290 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.306927 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.221851 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.306927 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.548109 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.260515 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.548109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.028089 Printed all double excitations greater than 0.198018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3950 % Double Excitation Contribution : 94.6050 % ||T1||/||T2|| : 0.2388 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 | | -0.194556 | | 5 5 | 1 2 | 140 | | -0.112639 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.561942 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.253829 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.561942 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.253829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9005 Printed all single excitations greater than 0.046454 Printed all double excitations greater than 0.194530 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.4532318233 12.3330652799 2 0.4730846682 12.8732886700 3 0.5226109468 14.2209672652 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.732623489442972 @@ 1 2 -108.712770644548726 @@ 1 3 -108.663244365959002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3412 % Double Excitation Contribution (+/-): 65.5637 % / 22.0951 % ||T1||/||T2|| : 0.3752 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 | | 0.136948 | | 3 3 | 1 1 | 97 | | 0.136948 | | 5 5 | 1 2 | 140 | | -0.260024 | | 5 5 | 2 2 | 141 | | 0.085795 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.215988 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277523 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.215988 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277523 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.732248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.070260 Printed all double excitations greater than 0.187253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1803 % Double Excitation Contribution (+/-): 2.0155 % / 82.8041 % ||T1||/||T2|| : 0.4231 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 | | -0.360757 | | 5 5 | 2 2 | 141 | | 0.106621 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.592720 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.205814 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.592720 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.205814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.077924 Printed all double excitations greater than 0.184195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0671 % Double Excitation Contribution (+/-): 0.4342 % / 1.4987 % ||T1||/||T2|| : 7.1229 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 | | 0.926427 | | 5 5 | 1 2 | 140 | | -0.228671 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.030896 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.030896 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.038347 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.032153 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.032153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.3615794504 9.8390773486 2 0.4589683277 12.4891635051 3 0.4860944906 13.2273039463 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.824275862293590 @@ 2 2 -108.726886985044871 @@ 2 3 -108.699760822130798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3626 % Double Excitation Contribution : 76.6374 % ||T1||/||T2|| : 0.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.101798 | | 6 5 | 1 2 | 97 | | 0.461196 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.655122 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.185413 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.493385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.096670 Printed all double excitations greater than 0.175086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4861 % Double Excitation Contribution : 83.5139 % ||T1||/||T2|| : 0.4443 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 | | -0.100366 | | 6 5 | 1 2 | 97 | | -0.382327 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.225653 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.740177 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.369958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.081206 Printed all double excitations greater than 0.182772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6588 % Double Excitation Contribution : 52.3412 % ||T1||/||T2|| : 0.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.675993 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.148826 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.360424 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.206409 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.288483 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.273996 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.234765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.138071 Printed all double excitations greater than 0.144694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.3353241468 9.1246341926 2 0.3642262689 9.9111009437 3 0.4108104672 11.1787214606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.850531165972910 @@ 2 2 -108.821629043792726 @@ 2 3 -108.775044845535277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9679 % Double Excitation Contribution (+/-): 6.3899 % / 90.6422 % ||T1||/||T2|| : 0.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.142074 | | 2 1 | 2 3 | 32 | | 0.051786 | | 2 1 | 3 3 | 33 | | 0.044154 | | 6 5 | 1 2 | 97 | | -0.046941 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.614151 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.241258 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.034455 Printed all double excitations greater than 0.197010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1283 % Double Excitation Contribution (+/-): 4.2894 % / 13.5824 % ||T1||/||T2|| : 2.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.890079 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.165839 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.199473 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.263786 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.128856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.181249 Printed all double excitations greater than 0.084550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9194 % Double Excitation Contribution (+/-): 18.1538 % / 17.9268 % ||T1||/||T2|| : 1.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.781926 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.414606 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.307887 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.212588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.159899 Printed all double excitations greater than 0.120134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.3615794504 9.8390773486 2 0.4589683277 12.4891635051 3 0.4860944906 13.2273039463 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.824275862293575 @@ 3 2 -108.726886985044885 @@ 3 3 -108.699760822130798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3626 % Double Excitation Contribution : 76.6374 % ||T1||/||T2|| : 0.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.101798 | | 7 5 | 1 2 | 97 | | 0.461196 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.185413 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.655122 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.493385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.096670 Printed all double excitations greater than 0.175086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4861 % Double Excitation Contribution : 83.5139 % ||T1||/||T2|| : 0.4443 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 | | -0.100366 | | 7 5 | 1 2 | 97 | | -0.382327 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.225653 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.369958 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.740177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.081206 Printed all double excitations greater than 0.182772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6588 % Double Excitation Contribution : 52.3412 % ||T1||/||T2|| : 0.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.675993 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.148826 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.288483 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.206409 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.360424 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.234765 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.273996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.138071 Printed all double excitations greater than 0.144694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.3353241468 9.1246341926 2 0.3642262689 9.9111009437 3 0.4108104672 11.1787214606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.850531165972910 @@ 3 2 -108.821629043792711 @@ 3 3 -108.775044845535277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9679 % Double Excitation Contribution (+/-): 6.3899 % / 90.6422 % ||T1||/||T2|| : 0.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.142074 | | 3 1 | 2 3 | 32 | | 0.051786 | | 3 1 | 3 3 | 33 | | 0.044154 | | 7 5 | 1 2 | 97 | | -0.046941 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.614151 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.241258 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.034455 Printed all double excitations greater than 0.197010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1283 % Double Excitation Contribution (+/-): 4.2894 % / 13.5824 % ||T1||/||T2|| : 2.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.890079 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.263786 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.165839 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.199473 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.128856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.181249 Printed all double excitations greater than 0.084550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9194 % Double Excitation Contribution (+/-): 18.1538 % / 17.9268 % ||T1||/||T2|| : 1.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.781926 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.307887 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.414606 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.212588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.159899 Printed all double excitations greater than 0.120134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.3955430767 10.7632746327 2 0.4051432449 11.0245084975 3 0.4380942573 11.9211511551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.790312236003771 @@ 4 2 -108.780712067825661 @@ 4 3 -108.747761055456891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5443 % Double Excitation Contribution : 94.4557 % ||T1||/||T2|| : 0.2423 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 | | -0.152267 | | 2 3 | 2 1 | 41 | | 0.051822 | | 3 2 | 1 1 | 25 | | -0.152267 | | 3 2 | 2 1 | 26 | | 0.051822 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.495095 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.403910 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.495102 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.403904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.047093 Printed all double excitations greater than 0.194377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0119 % Double Excitation Contribution : 99.9881 % ||T1||/||T2|| : 0.0109 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 | | -0.002994 | | 2 3 | 5 1 | 44 | | 0.006408 | | 3 2 | 1 1 | 25 | | -0.002994 | | 3 2 | 5 1 | 29 | | 0.006415 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.442769 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.535924 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.442419 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.535573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.002183 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8939 % Double Excitation Contribution : 94.1061 % ||T1||/||T2|| : 0.2503 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 | | 0.159744 | | 3 2 | 1 1 | 25 | | -0.159744 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.460968 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.460979 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.460969 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.460980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.048555 Printed all double excitations greater than 0.194017 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.2648775474 7.2076847097 2 0.3249494491 8.8423243072 3 0.4196340908 11.4188244716 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.920977765385828 @@ 4 2 -108.860905863681438 @@ 4 3 -108.766221221969943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2717 % Double Excitation Contribution (+/-): 0.0730 % / 99.6553 % ||T1||/||T2|| : 0.0522 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 | | -0.031657 | | 2 3 | 5 1 | 44 | | 0.011335 | | 3 2 | 1 1 | 25 | | -0.031657 | | 3 2 | 5 1 | 29 | | 0.011335 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488274 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483808 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488274 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.010424 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0535 % Double Excitation Contribution (+/-): 0.1668 % / 98.7797 % ||T1||/||T2|| : 0.1032 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 | | -0.067317 | | 3 2 | 1 1 | 25 | | 0.067317 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.493995 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.476212 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.493995 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.476212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.020528 Printed all double excitations greater than 0.198944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8919 % Double Excitation Contribution (+/-): 8.5687 % / 78.5394 % ||T1||/||T2|| : 0.3847 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 | | 0.232676 | | 2 3 | 2 1 | 41 | | -0.080265 | | 3 2 | 1 1 | 25 | | -0.232676 | | 3 2 | 2 1 | 26 | | 0.080265 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.251885 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.388451 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.406796 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.388451 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.406796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9041 Printed all single excitations greater than 0.071811 Printed all double excitations greater than 0.186663 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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 0.1807172740 4.9175671772 2 0.2840346645 7.7289763847 3 0.5354110410 14.5692755460 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.005138038702071 @@ 5 2 -108.901820648238811 @@ 5 3 -108.650444271774276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8453 % Double Excitation Contribution : 5.1547 % ||T1||/||T2|| : 4.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.682256 | | 7 3 | 1 1 | 101 | | 0.682256 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.050924 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.076701 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.076701 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.050924 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059895 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1780 % Double Excitation Contribution : 4.8220 % ||T1||/||T2|| : 4.4428 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 | | 0.653888 | | 5 1 | 2 3 | 58 | | -0.254149 | | 6 2 | 1 1 | 85 | | -0.472458 | | 7 3 | 1 1 | 101 | | -0.472458 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053399 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.047141 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.047141 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.045492 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.045492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6862 % Double Excitation Contribution : 6.3138 % ||T1||/||T2|| : 3.8521 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 | | 0.207878 | | 5 1 | 1 3 | 57 | | 0.685295 | | 5 1 | 2 3 | 58 | | 0.388887 | | 6 2 | 1 1 | 85 | | 0.322187 | | 7 3 | 1 1 | 101 | | 0.322187 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051542 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.065960 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.056285 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069555 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069555 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.063564 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.063564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193583 Printed all double excitations greater than 0.050255 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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 0.0299662687 0.8154236503 2 0.1015104138 2.7622388717 3 0.2835401519 7.7155200123 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.155889044062661 @@ 5 2 -109.084344898921657 @@ 5 3 -108.902315160842122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4186 % Double Excitation Contribution (+/-): 0.1688 % / 0.4126 % ||T1||/||T2|| : 13.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690025 | | 7 3 | 1 1 | 101 | | 0.690025 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004344 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003586 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006143 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005562 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004323 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004278 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006152 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003948 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006143 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006152 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005562 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004323 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004278 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003948 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004344 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003586 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003133 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004587 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003390 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004797 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | -0.003213 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006567 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003198 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003390 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004797 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | -0.003213 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003198 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003676 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003509 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008048 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004587 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007834 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005499 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006567 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003133 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006600 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004646 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003180 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003180 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003357 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010380 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005465 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003800 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006547 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010380 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006547 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003758 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004066 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003066 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003521 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003376 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007153 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003545 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003758 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003418 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012005 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003172 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004467 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004145 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004743 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006279 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003775 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003809 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010561 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003131 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006038 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003746 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006637 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003372 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003425 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003325 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010561 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006038 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003746 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003766 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003357 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010380 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006547 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010380 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005465 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003800 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006547 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004066 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003066 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003521 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003376 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007153 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003758 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003545 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003758 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003418 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010561 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006038 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003746 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004743 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006279 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003775 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004467 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004145 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003809 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006637 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003372 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003425 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003325 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003746 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012005 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003172 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010561 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003131 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006038 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003766 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008048 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007834 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005499 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006600 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004646 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003676 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.0906 % / 0.6229 % ||T1||/||T2|| : 11.7963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.695645 | | 7 3 | 1 1 | 101 | | -0.695645 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.019287 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.019287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9560 % Double Excitation Contribution (+/-): 0.1747 % / 0.8693 % ||T1||/||T2|| : 9.7357 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 | | 0.916466 | | 5 1 | 2 3 | 58 | | -0.343279 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.029514 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.029514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020436 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.1822589452 4.9595181840 2 0.3325726381 9.0497618319 3 0.5738566556 15.6154339380 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.003596367523798 @@ 6 2 -108.853282674685403 @@ 6 3 -108.611998657104564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6473 % Double Excitation Contribution : 5.3527 % ||T1||/||T2|| : 4.2050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.962246 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.060229 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063698 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194574 Printed all double excitations greater than 0.046272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 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 | 49 | | 0.925794 | | 5 2 | 2 1 | 50 | | -0.290549 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.041311 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4732 % Double Excitation Contribution : 41.5268 % ||T1||/||T2|| : 1.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 50 | | 0.307478 | | 6 1 | 1 2 | 17 | | 0.675840 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.167344 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.455444 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.293209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.152936 Printed all double excitations greater than 0.128883 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.1383573461 3.7648949034 2 0.2859432392 7.7809113428 3 0.5843745013 15.9016390761 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.047497966624405 @@ 6 2 -108.899912073588524 @@ 6 3 -108.601480811486951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8219 % Double Excitation Contribution (+/-): 0.1592 % / 1.0189 % ||T1||/||T2|| : 9.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978078 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037807 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.026319 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0622 % Double Excitation Contribution (+/-): 0.1212 % / 0.8166 % ||T1||/||T2|| : 10.2779 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 | 49 | | 0.928179 | | 5 2 | 2 1 | 50 | | -0.315776 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.019745 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.020133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2694 % Double Excitation Contribution (+/-): 0.2790 % / 11.4516 % ||T1||/||T2|| : 2.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.908691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.128696 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.083648 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.236708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.187904 Printed all double excitations greater than 0.068500 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.1822589452 4.9595181840 2 0.3325726381 9.0497618318 3 0.5738566556 15.6154339380 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.003596367523784 @@ 7 2 -108.853282674685417 @@ 7 3 -108.611998657104564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6473 % Double Excitation Contribution : 5.3527 % ||T1||/||T2|| : 4.2050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.962246 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.060229 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111012 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194574 Printed all double excitations greater than 0.046272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 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 | 57 | | 0.925794 | | 5 3 | 2 1 | 58 | | -0.290549 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.041311 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4732 % Double Excitation Contribution : 41.5268 % ||T1||/||T2|| : 1.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 58 | | 0.307478 | | 7 1 | 1 2 | 17 | | 0.675840 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.455444 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.167344 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.293209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.152936 Printed all double excitations greater than 0.128883 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.1383573461 3.7648949034 2 0.2859432392 7.7809113428 3 0.5843745013 15.9016390761 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.047497966624391 @@ 7 2 -108.899912073588524 @@ 7 3 -108.601480811486937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8219 % Double Excitation Contribution (+/-): 0.1592 % / 1.0189 % ||T1||/||T2|| : 9.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978078 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.026319 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026641 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0622 % Double Excitation Contribution (+/-): 0.1212 % / 0.8166 % ||T1||/||T2|| : 10.2779 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 | 57 | | 0.928179 | | 5 3 | 2 1 | 58 | | -0.315776 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.019745 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.020133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2694 % Double Excitation Contribution (+/-): 0.2790 % / 11.4516 % ||T1||/||T2|| : 2.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.908691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.083648 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.128696 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.236708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.187904 Printed all double excitations greater than 0.068500 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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 0.1572762350 4.2797040563 2 0.1807175566 4.9175748652 3 0.6899612327 18.7748001917 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.028579077790468 @@ 8 2 -109.005137756175628 @@ 8 3 -108.495894080088718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4493 % Double Excitation Contribution : 3.5507 % ||T1||/||T2|| : 5.2119 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 | 41 | | 0.687348 | | 7 2 | 1 1 | 25 | | -0.687348 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.039132 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.039132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8453 % Double Excitation Contribution : 5.1547 % ||T1||/||T2|| : 4.2895 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 | 41 | | 0.682256 | | 7 2 | 1 1 | 25 | | 0.682256 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.059896 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.059896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3642 % Double Excitation Contribution : 15.6358 % ||T1||/||T2|| : 2.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.639520 | | 7 2 | 2 1 | 26 | | 0.639505 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.128535 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.107966 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.107964 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.128537 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.146820 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.087908 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.087910 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.146822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.183700 Printed all double excitations greater than 0.079084 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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 0.1015102130 2.7622334078 2 0.1414004281 3.8477013773 3 0.6923000560 18.8384428126 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.084345099716359 @@ 8 2 -109.044454884609735 @@ 8 3 -108.493555256732421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.0906 % / 0.6229 % ||T1||/||T2|| : 11.7963 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 | 41 | | 0.695643 | | 7 2 | 1 1 | 25 | | 0.695643 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006844 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006205 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004321 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006844 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006205 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004321 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004443 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006319 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004301 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004696 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003723 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004443 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003723 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006319 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004301 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004696 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005528 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003708 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009145 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006909 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005412 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015459 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008681 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008094 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015459 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008681 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008094 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009145 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006909 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005412 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005528 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003708 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003407 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010642 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006603 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005561 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003884 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003658 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006737 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003809 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003390 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012371 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003981 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.003513 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006126 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004150 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003545 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004906 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003444 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010566 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006014 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003786 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003679 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003407 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005561 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003884 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010642 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006603 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003658 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006737 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003809 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003390 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010566 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.003513 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006126 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003981 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004150 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003444 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003545 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006014 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003786 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012371 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004906 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003679 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005176 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005260 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003595 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011262 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006472 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005506 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005645 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004141 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006939 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004380 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003462 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003891 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005738 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003470 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003437 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006446 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003432 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005176 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005260 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003595 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006446 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003462 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005738 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011262 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006472 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005506 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005645 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003470 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003437 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006939 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003891 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003432 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004141 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.1056 % / 1.0385 % ||T1||/||T2|| : 9.2955 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 | 41 | | -0.695760 | | 7 2 | 1 1 | 25 | | 0.695760 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029632 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7707 % Double Excitation Contribution (+/-): 0.6429 % / 3.5865 % ||T1||/||T2|| : 4.7586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.678906 | | 7 2 | 2 1 | 26 | | 0.678924 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.048999 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.073978 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.046671 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.073980 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.048998 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.042674 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.042675 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.046670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041131 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.1858553127409550 Iter. 1: Coupled cluster CC3 energy : -109.2699615734176746 Iter. 2: Coupled cluster CC3 energy : -109.2422945118329665 Iter. 3: Coupled cluster CC3 energy : -109.2450373466771367 Iter. 4: Coupled cluster CC3 energy : -109.2467203587876838 Iter. 5: Coupled cluster CC3 energy : -109.2477606989912857 Iter. 6: Coupled cluster CC3 energy : -109.2483665265401669 Iter. 7: Coupled cluster CC3 energy : -109.2486268872138737 Iter. 8: Coupled cluster CC3 energy : -109.2486572660774158 Iter. 9: Coupled cluster CC3 energy : -109.2486667458448011 Iter. 10: Coupled cluster CC3 energy : -109.2486624457921067 Iter. 11: Coupled cluster CC3 energy : -109.2486659203315753 Iter. 12: Coupled cluster CC3 energy : -109.2486670619813935 Iter. 13: Coupled cluster CC3 energy : -109.2486685472088226 Iter. 14: Coupled cluster CC3 energy : -109.2486690868941679 Iter. 15: Coupled cluster CC3 energy : -109.2486692319833850 Iter. 16: Coupled cluster CC3 energy : -109.2486692614190105 Iter. 17: Coupled cluster CC3 energy : -109.2486692619266364 CC3 energy converged to within 0.10D-07 is -109.248669261927 Final 2-norm of the CC vector function: 3.07287248D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5984170733 Total RSTAR energy: -109.1858553127 Total CC3 energy: -109.2486692619 +--------------------------------------------+ ! 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: 59609 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= 0.496268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847325755 5.0268290883 2 0.3371636273 9.1746890030 3 0.3980220045 10.8307296879 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.063936686415090 @@ 1 2 -108.911505634667009 @@ 1 3 -108.850647257448912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8210 % Double Excitation Contribution : 99.1790 % ||T1||/||T2|| : 0.0910 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 | | -0.019812 | | 2 2 | 1 1 | 82 | | -0.053724 | | 2 2 | 2 1 | 83 | | 0.022185 | | 3 3 | 1 1 | 97 | | -0.053724 | | 3 3 | 2 1 | 98 | | 0.022185 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393612 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.209218 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393612 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.018121 Printed all double excitations greater than 0.199177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6502 % Double Excitation Contribution : 99.3498 % ||T1||/||T2|| : 0.0809 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 | | -0.030287 | | 2 2 | 1 1 | 82 | | -0.046458 | | 2 2 | 2 1 | 83 | | 0.018854 | | 3 3 | 1 1 | 97 | | -0.046458 | | 3 3 | 2 1 | 98 | | 0.018854 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.288010 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.253456 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.288010 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.537973 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.246471 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.537973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.016127 Printed all double excitations greater than 0.199349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5098 % Double Excitation Contribution : 99.4902 % ||T1||/||T2|| : 0.0716 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 | | -0.043302 | | 1 1 | 2 3 | 56 | | -0.020725 | | 5 5 | 1 2 | 140 | | -0.039612 | | 5 5 | 2 2 | 141 | | 0.017000 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.589765 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.224408 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.589765 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.224408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.014280 Printed all double excitations greater than 0.199490 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= 0.398022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188572 5.131302 2 0.341787 9.300497 3 0.402856 10.962275 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= 0.402856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188396 5.126516 2 0.341570 9.294603 3 0.402630 10.956123 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= 0.402630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188404 5.126747 2 0.341580 9.294877 3 0.402640 10.956401 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.846028903559059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8464 % Double Excitation Contribution : 99.1536 % ||T1||/||T2|| : 0.0924 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 | | -0.019356 | | 2 2 | 1 1 | 82 | | -0.054701 | | 2 2 | 2 1 | 83 | | 0.022513 | | 3 3 | 1 1 | 97 | | -0.054701 | | 3 3 | 2 1 | 98 | | 0.022513 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393827 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.209021 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393827 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.018400 Printed all double excitations greater than 0.199152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6893 % Double Excitation Contribution : 99.3107 % ||T1||/||T2|| : 0.0833 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 | | -0.030240 | | 2 2 | 1 1 | 82 | | -0.048207 | | 2 2 | 2 1 | 83 | | 0.019406 | | 3 3 | 1 1 | 97 | | -0.048207 | | 3 3 | 2 1 | 98 | | 0.019406 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.289850 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.252363 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.289850 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.538914 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.245784 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.538914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.016605 Printed all double excitations greater than 0.199310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5704 % Double Excitation Contribution : 99.4296 % ||T1||/||T2|| : 0.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.046342 | | 1 1 | 2 3 | 56 | | -0.021776 | | 5 5 | 1 2 | 140 | | -0.043417 | | 5 5 | 2 2 | 141 | | 0.017919 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.585822 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.233889 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.585822 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.233889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 Printed all single excitations greater than 0.015105 Printed all double excitations greater than 0.199429 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= 0.341580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190645 5.187727 2 0.344251 9.367548 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= 0.344251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190546 5.185022 2 0.344139 9.364496 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= 0.344139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190550 5.185131 2 0.344144 9.364624 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.904525668130205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8621 % Double Excitation Contribution : 99.1379 % ||T1||/||T2|| : 0.0933 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 | | -0.019102 | | 2 2 | 1 1 | 82 | | -0.055282 | | 2 2 | 2 1 | 83 | | 0.022719 | | 3 3 | 1 1 | 97 | | -0.055282 | | 3 3 | 2 1 | 98 | | 0.022719 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393953 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.208899 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393953 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.018570 Printed all double excitations greater than 0.199136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7122 % Double Excitation Contribution : 99.2878 % ||T1||/||T2|| : 0.0847 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 | | -0.030217 | | 2 2 | 1 1 | 82 | | -0.049194 | | 2 2 | 2 1 | 83 | | 0.019731 | | 3 3 | 1 1 | 97 | | -0.049194 | | 3 3 | 2 1 | 98 | | 0.019731 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.290816 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.251801 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.290816 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.539397 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.245529 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.539397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.016879 Printed all double excitations greater than 0.199286 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195778 5.327398 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195613 5.322909 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195619 5.323053 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.053050655973180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8970 % Double Excitation Contribution : 99.1030 % ||T1||/||T2|| : 0.0951 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 | | -0.056535 | | 2 2 | 2 1 | 83 | | 0.023161 | | 3 3 | 1 1 | 97 | | -0.056535 | | 3 3 | 2 1 | 98 | | 0.023161 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.394319 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.208630 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.394319 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.727859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.018942 Printed all double excitations greater than 0.199101 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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= 0.522611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3542247079 9.6389446223 2 0.3708365784 10.0909766137 3 0.4935802071 13.4310006530 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.894444554065842 @@ 1 2 -108.877832683534365 @@ 1 3 -108.755089054858360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4055 % Double Excitation Contribution (+/-): 63.2769 % / 32.3176 % ||T1||/||T2|| : 0.2147 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 | | -0.194664 | | 5 5 | 2 2 | 141 | | 0.065532 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.236452 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.301603 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.236452 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.301603 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.699499 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.207875 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.207875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.041979 Printed all double excitations greater than 0.195545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4101 % Double Excitation Contribution (+/-): 6.6669 % / 88.9230 % ||T1||/||T2|| : 0.2148 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 | | -0.051020 | | 5 5 | 1 2 | 140 | | -0.182032 | | 5 5 | 2 2 | 141 | | 0.050322 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.216865 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.610788 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.210811 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.610788 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.210811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.042001 Printed all double excitations greater than 0.195540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2339 % Double Excitation Contribution (+/-): 0.6308 % / 2.1353 % ||T1||/||T2|| : 5.9289 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 | | 0.949201 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.050468 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.050468 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.043629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033263 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= 0.493580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355834 9.682725 2 0.372168 10.127195 3 0.494402 13.453367 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= 0.494402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355791 9.681564 2 0.372131 10.126195 3 0.494384 13.452861 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.754285690216889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4826 % Double Excitation Contribution (+/-): 63.0599 % / 32.4575 % ||T1||/||T2|| : 0.2166 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 | | -0.196178 | | 5 5 | 2 2 | 141 | | 0.065986 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.235978 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.301116 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.235978 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.301116 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.698349 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.209955 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.209955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.042344 Printed all double excitations greater than 0.195466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4015 % Double Excitation Contribution (+/-): 6.7488 % / 88.8496 % ||T1||/||T2|| : 0.2146 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 | | -0.051329 | | 5 5 | 1 2 | 140 | | -0.182011 | | 5 5 | 2 2 | 141 | | 0.050365 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.218361 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.610336 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.210963 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.610336 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.210963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.041960 Printed all double excitations greater than 0.195549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2514 % Double Excitation Contribution (+/-): 0.6251 % / 2.1235 % ||T1||/||T2|| : 5.9483 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 | | 0.948809 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.050173 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.050173 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.043460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033158 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= 0.372131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362082 9.852764 2 0.377379 10.269011 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= 0.377379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361828 9.845830 2 0.377164 10.263162 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= 0.377164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361838 9.846100 2 0.377173 10.263398 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.871496308432256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8062 % Double Excitation Contribution (+/-): 62.1429 % / 33.0508 % ||T1||/||T2|| : 0.2247 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 | | -0.202193 | | 5 5 | 2 2 | 141 | | 0.067819 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.233877 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.298982 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.233877 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.298982 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.693536 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.218603 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.218603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.043846 Printed all double excitations greater than 0.195135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3780 % Double Excitation Contribution (+/-): 7.0797 % / 88.5423 % ||T1||/||T2|| : 0.2140 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 | | -0.052572 | | 5 5 | 1 2 | 140 | | -0.182078 | | 5 5 | 2 2 | 141 | | 0.050558 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.224379 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.608522 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.211463 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.608522 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.211463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.041847 Printed all double excitations greater than 0.195573 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362580 9.866292 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362546 9.865379 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.886123233457667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8362 % Double Excitation Contribution (+/-): 62.1112 % / 33.0526 % ||T1||/||T2|| : 0.2254 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 | | -0.202676 | | 5 5 | 2 2 | 141 | | 0.067971 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.233806 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.298909 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.233806 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.298909 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.693369 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.218699 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.218699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.043983 Printed all double excitations greater than 0.195104 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.486094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2669435800 7.2639043181 2 0.3637982539 9.8994540608 3 0.4297993491 11.6954352223 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.981725681913673 @@ 2 2 -108.884871008061808 @@ 2 3 -108.818869912797837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7874 % Double Excitation Contribution : 92.2126 % ||T1||/||T2|| : 0.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.072872 | | 6 5 | 1 2 | 97 | | 0.260384 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.700252 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218958 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.568806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.055812 Printed all double excitations greater than 0.192055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4597 % Double Excitation Contribution : 98.5403 % ||T1||/||T2|| : 0.1217 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 | | -0.031496 | | 2 1 | 1 3 | 31 | | 0.043997 | | 6 5 | 1 2 | 97 | | -0.101670 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.423566 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822837 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.232837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.024163 Printed all double excitations greater than 0.198535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2347 % Double Excitation Contribution : 83.7653 % ||T1||/||T2|| : 0.4402 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 | | 0.096341 | | 6 5 | 1 2 | 97 | | 0.380897 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.649206 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.486252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.080585 Printed all double excitations greater than 0.183047 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= 0.429799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269927 7.345085 2 0.366705 9.978557 3 0.431687 11.746794 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= 0.431687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269830 7.342447 2 0.366610 9.975978 3 0.431627 11.745156 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.817042697972155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0132 % Double Excitation Contribution : 91.9868 % ||T1||/||T2|| : 0.2951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.074145 | | 6 5 | 1 2 | 97 | | 0.264181 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.699805 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218183 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.567817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.056615 Printed all double excitations greater than 0.191819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5363 % Double Excitation Contribution : 98.4637 % ||T1||/||T2|| : 0.1249 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 | | -0.032613 | | 2 1 | 1 3 | 31 | | 0.044705 | | 6 5 | 1 2 | 97 | | -0.104622 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.421048 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822882 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.234697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.024790 Printed all double excitations greater than 0.198458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9189 % Double Excitation Contribution : 83.0811 % ||T1||/||T2|| : 0.4513 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 | | 0.096284 | | 6 5 | 1 2 | 97 | | 0.389567 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.645889 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.482838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.082265 Printed all double excitations greater than 0.182298 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= 0.366610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273073 7.430707 2 0.369788 10.062454 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= 0.369788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272922 7.426583 2 0.369638 10.058367 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= 0.369638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272930 7.426791 2 0.369645 10.058559 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.879024000289803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2584 % Double Excitation Contribution : 91.7416 % ||T1||/||T2|| : 0.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.075461 | | 6 5 | 1 2 | 97 | | 0.268252 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.699337 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.217386 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.566691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.057475 Printed all double excitations greater than 0.191564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6206 % Double Excitation Contribution : 98.3794 % ||T1||/||T2|| : 0.1283 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 | | -0.033949 | | 2 1 | 1 3 | 31 | | 0.045370 | | 6 5 | 1 2 | 97 | | -0.107776 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.418355 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822907 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.236723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.025461 Printed all double excitations greater than 0.198373 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277396 7.548322 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277201 7.543023 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277210 7.543267 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.971459310072348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6053 % Double Excitation Contribution : 91.3947 % ||T1||/||T2|| : 0.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.077239 | | 6 5 | 1 2 | 97 | | 0.273920 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.698707 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.216317 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.058670 Printed all double excitations greater than 0.191201 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.410810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366003747 6.4382237003 2 0.2791961832 7.5973146112 3 0.3427768738 9.3274332126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.012068887223009 @@ 2 2 -108.969473078720100 @@ 2 3 -108.905892388077675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4986 % Double Excitation Contribution (+/-): 5.5387 % / 91.9627 % ||T1||/||T2|| : 0.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.109190 | | 2 1 | 2 3 | 32 | | 0.047159 | | 2 1 | 3 3 | 33 | | 0.039369 | | 6 5 | 1 2 | 97 | | -0.089036 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.628859 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223343 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.031614 Printed all double excitations greater than 0.197486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6293 % Double Excitation Contribution (+/-): 31.6433 % / 50.7275 % ||T1||/||T2|| : 0.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.411840 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.192048 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.549216 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.563110 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.349302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.083974 Printed all double excitations greater than 0.181517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7614 % Double Excitation Contribution (+/-): 1.0162 % / 94.2224 % ||T1||/||T2|| : 0.2236 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 | | 0.074056 | | 2 1 | 1 3 | 31 | | 0.078957 | | 6 5 | 1 2 | 97 | | -0.179900 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.420613 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.799286 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.223421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.043641 Printed all double excitations greater than 0.195181 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= 0.342777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239992 6.530508 2 0.283061 7.702470 3 0.346131 9.418708 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= 0.346131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239829 6.526083 2 0.282878 7.697501 3 0.345971 9.414356 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= 0.345971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239837 6.526294 2 0.282885 7.697703 3 0.345978 9.414546 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.902691054770202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4683 % Double Excitation Contribution (+/-): 5.5509 % / 91.9808 % ||T1||/||T2|| : 0.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.110933 | | 2 1 | 2 3 | 32 | | 0.047305 | | 2 1 | 3 3 | 33 | | 0.039610 | | 6 5 | 1 2 | 97 | | -0.084738 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.628971 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223639 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.031422 Printed all double excitations greater than 0.197516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4200 % Double Excitation Contribution (+/-): 31.2733 % / 50.3067 % ||T1||/||T2|| : 0.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.420943 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193122 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.545962 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.560767 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.346744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.085837 Printed all double excitations greater than 0.180643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5878 % Double Excitation Contribution (+/-): 1.1093 % / 93.3029 % ||T1||/||T2|| : 0.2433 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 | | 0.077095 | | 2 1 | 1 3 | 31 | | 0.080084 | | 6 5 | 1 2 | 97 | | -0.199572 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.418814 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.795377 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.219711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.047277 Printed all double excitations greater than 0.194332 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= 0.282885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242800 6.606934 2 0.286241 7.789011 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= 0.286241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242647 6.602757 2 0.286075 7.784497 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= 0.286075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242654 6.602963 2 0.286082 7.784690 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.962587141999009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4460 % Double Excitation Contribution (+/-): 5.5596 % / 91.9944 % ||T1||/||T2|| : 0.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.112409 | | 2 1 | 2 3 | 32 | | 0.047442 | | 2 1 | 3 3 | 33 | | 0.039819 | | 6 5 | 1 2 | 97 | | -0.081067 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.629074 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223852 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.031280 Printed all double excitations greater than 0.197539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1603 % Double Excitation Contribution (+/-): 30.9243 % / 49.9154 % ||T1||/||T2|| : 0.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.429293 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193905 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.542872 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.558566 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.344442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.087545 Printed all double excitations greater than 0.179822 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244603 6.655996 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244517 6.653657 Converged root to diff. 0.000086 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.004151863663637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4349 % Double Excitation Contribution (+/-): 5.5633 % / 92.0018 % ||T1||/||T2|| : 0.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.113386 | | 2 1 | 2 3 | 32 | | 0.047543 | | 2 1 | 3 3 | 33 | | 0.039958 | | 6 5 | 1 2 | 97 | | -0.078753 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.629119 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223948 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.031209 Printed all double excitations greater than 0.197550 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.486094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2669435800 7.2639043181 2 0.3637982539 9.8994540608 3 0.4297993491 11.6954352223 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.981725681913687 @@ 3 2 -108.884871008061779 @@ 3 3 -108.818869912797837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7874 % Double Excitation Contribution : 92.2126 % ||T1||/||T2|| : 0.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.072872 | | 7 5 | 1 2 | 97 | | 0.260384 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218958 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.700252 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.568806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.055812 Printed all double excitations greater than 0.192055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4597 % Double Excitation Contribution : 98.5403 % ||T1||/||T2|| : 0.1217 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 | | -0.031496 | | 3 1 | 1 3 | 31 | | 0.043997 | | 7 5 | 1 2 | 97 | | -0.101670 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.423566 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.232837 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.024163 Printed all double excitations greater than 0.198535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2347 % Double Excitation Contribution : 83.7653 % ||T1||/||T2|| : 0.4402 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 | | 0.096341 | | 7 5 | 1 2 | 97 | | 0.380897 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.649206 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.486252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.080585 Printed all double excitations greater than 0.183047 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= 0.429799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269927 7.345085 2 0.366705 9.978557 3 0.431687 11.746794 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= 0.431687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269830 7.342447 2 0.366610 9.975978 3 0.431627 11.745156 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.817042697972155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0132 % Double Excitation Contribution : 91.9868 % ||T1||/||T2|| : 0.2951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.074145 | | 7 5 | 1 2 | 97 | | 0.264181 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218183 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.699805 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.567817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.056615 Printed all double excitations greater than 0.191819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5363 % Double Excitation Contribution : 98.4637 % ||T1||/||T2|| : 0.1249 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 | | -0.032613 | | 3 1 | 1 3 | 31 | | 0.044705 | | 7 5 | 1 2 | 97 | | -0.104622 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.421048 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.234697 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.024790 Printed all double excitations greater than 0.198458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9189 % Double Excitation Contribution : 83.0811 % ||T1||/||T2|| : 0.4513 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 | | 0.096284 | | 7 5 | 1 2 | 97 | | 0.389567 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.645889 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.482838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.082265 Printed all double excitations greater than 0.182298 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= 0.366610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273073 7.430707 2 0.369788 10.062454 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= 0.369788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272922 7.426583 2 0.369638 10.058367 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= 0.369638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272930 7.426791 2 0.369645 10.058559 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.879024000289789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2584 % Double Excitation Contribution : 91.7416 % ||T1||/||T2|| : 0.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.075461 | | 7 5 | 1 2 | 97 | | 0.268252 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.217386 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.699337 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.566691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.057475 Printed all double excitations greater than 0.191564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6206 % Double Excitation Contribution : 98.3794 % ||T1||/||T2|| : 0.1283 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 | | -0.033949 | | 3 1 | 1 3 | 31 | | 0.045370 | | 7 5 | 1 2 | 97 | | -0.107776 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.418355 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.236723 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.025461 Printed all double excitations greater than 0.198373 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277396 7.548322 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277201 7.543023 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277210 7.543267 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.971459310072348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6053 % Double Excitation Contribution : 91.3947 % ||T1||/||T2|| : 0.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.077239 | | 7 5 | 1 2 | 97 | | 0.273920 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.216317 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.698707 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.058670 Printed all double excitations greater than 0.191201 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.410810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366003747 6.4382237003 2 0.2791961832 7.5973146112 3 0.3427768738 9.3274332126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.012068887223023 @@ 3 2 -108.969473078720100 @@ 3 3 -108.905892388077660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4986 % Double Excitation Contribution (+/-): 5.5387 % / 91.9627 % ||T1||/||T2|| : 0.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.109190 | | 3 1 | 2 3 | 32 | | 0.047159 | | 3 1 | 3 3 | 33 | | 0.039369 | | 7 5 | 1 2 | 97 | | -0.089036 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.628859 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223343 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.031614 Printed all double excitations greater than 0.197486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6293 % Double Excitation Contribution (+/-): 31.6433 % / 50.7275 % ||T1||/||T2|| : 0.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.411840 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.563110 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.192048 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.549216 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.349302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.083974 Printed all double excitations greater than 0.181517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7614 % Double Excitation Contribution (+/-): 1.0162 % / 94.2224 % ||T1||/||T2|| : 0.2236 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 | | 0.074056 | | 3 1 | 1 3 | 31 | | 0.078957 | | 7 5 | 1 2 | 97 | | -0.179900 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.420613 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.223421 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.799286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.043641 Printed all double excitations greater than 0.195181 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= 0.342777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239992 6.530508 2 0.283061 7.702470 3 0.346131 9.418708 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= 0.346131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239829 6.526083 2 0.282878 7.697501 3 0.345971 9.414356 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= 0.345971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239837 6.526294 2 0.282885 7.697703 3 0.345978 9.414546 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.902691054770187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4683 % Double Excitation Contribution (+/-): 5.5509 % / 91.9808 % ||T1||/||T2|| : 0.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.110933 | | 3 1 | 2 3 | 32 | | 0.047305 | | 3 1 | 3 3 | 33 | | 0.039610 | | 7 5 | 1 2 | 97 | | -0.084738 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.628971 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223639 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.031422 Printed all double excitations greater than 0.197516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4200 % Double Excitation Contribution (+/-): 31.2733 % / 50.3067 % ||T1||/||T2|| : 0.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.420943 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.560767 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.193122 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.545962 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.346744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.085837 Printed all double excitations greater than 0.180643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5878 % Double Excitation Contribution (+/-): 1.1093 % / 93.3029 % ||T1||/||T2|| : 0.2433 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 | | 0.077095 | | 3 1 | 1 3 | 31 | | 0.080084 | | 7 5 | 1 2 | 97 | | -0.199572 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.418814 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.219711 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.795377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.047277 Printed all double excitations greater than 0.194332 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= 0.282885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242800 6.606934 2 0.286241 7.789011 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= 0.286241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242647 6.602757 2 0.286075 7.784497 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= 0.286075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242654 6.602963 2 0.286082 7.784690 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.962587141999023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4460 % Double Excitation Contribution (+/-): 5.5596 % / 91.9944 % ||T1||/||T2|| : 0.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.112409 | | 3 1 | 2 3 | 32 | | 0.047442 | | 3 1 | 3 3 | 33 | | 0.039819 | | 7 5 | 1 2 | 97 | | -0.081067 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.629074 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223852 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.031280 Printed all double excitations greater than 0.197539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1603 % Double Excitation Contribution (+/-): 30.9243 % / 49.9154 % ||T1||/||T2|| : 0.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.429293 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.558566 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.193905 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.542872 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.344442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.087545 Printed all double excitations greater than 0.179822 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244603 6.655996 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244517 6.653657 Converged root to diff. 0.000086 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.004151863663637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4349 % Double Excitation Contribution (+/-): 5.5633 % / 92.0018 % ||T1||/||T2|| : 0.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.113386 | | 3 1 | 2 3 | 32 | | 0.047543 | | 3 1 | 3 3 | 33 | | 0.039958 | | 7 5 | 1 2 | 97 | | -0.078753 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.629119 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223948 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.031209 Printed all double excitations greater than 0.197550 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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= 0.438094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591799376 7.0526448608 2 0.3142301473 8.5506372686 3 0.3256234349 8.8606643941 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.989489324354977 @@ 4 2 -108.934439114625874 @@ 4 3 -108.923045827054594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011051 | | 2 3 | 11 1 | 50 | | -0.003540 | | 3 2 | 5 1 | 29 | | -0.011051 | | 3 2 | 11 1 | 35 | | 0.003540 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490414 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490403 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490404 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.003287 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7568 % Double Excitation Contribution : 99.2432 % ||T1||/||T2|| : 0.0873 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 | | 0.053091 | | 2 3 | 2 1 | 41 | | -0.022281 | | 2 3 | 3 1 | 42 | | -0.017611 | | 3 2 | 1 1 | 25 | | 0.053091 | | 3 2 | 2 1 | 26 | | -0.022281 | | 3 2 | 3 1 | 27 | | -0.017611 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.285280 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.646883 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.646884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.017398 Printed all double excitations greater than 0.199242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4185 % Double Excitation Contribution : 98.5815 % ||T1||/||T2|| : 0.1200 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 | | -0.075502 | | 2 3 | 2 1 | 41 | | 0.028453 | | 3 2 | 1 1 | 25 | | -0.075502 | | 3 2 | 2 1 | 26 | | 0.028453 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.668719 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.668719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.023820 Printed all double excitations greater than 0.198576 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= 0.325623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262998 7.156538 2 0.319270 8.687776 3 0.329642 8.970029 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= 0.329642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262866 7.152959 2 0.319097 8.683080 3 0.329506 8.966318 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= 0.329506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262871 7.153081 2 0.319103 8.683237 3 0.329511 8.966445 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.919158451804279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011073 | | 2 3 | 11 1 | 50 | | -0.003542 | | 3 2 | 5 1 | 29 | | -0.011073 | | 3 2 | 11 1 | 35 | | 0.003542 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490380 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490378 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490378 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.003294 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8819 % Double Excitation Contribution : 99.1181 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.057837 | | 2 3 | 2 1 | 41 | | -0.023599 | | 3 2 | 1 1 | 25 | | 0.057837 | | 3 2 | 2 1 | 26 | | -0.023599 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.278506 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.647207 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.647207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.018782 Printed all double excitations greater than 0.199116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4479 % Double Excitation Contribution : 98.5521 % ||T1||/||T2|| : 0.1212 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 | | -0.076534 | | 2 3 | 2 1 | 41 | | 0.028387 | | 3 2 | 1 1 | 25 | | -0.076534 | | 3 2 | 2 1 | 26 | | 0.028387 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.668063 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.668063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.024066 Printed all double excitations greater than 0.198547 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= 0.319103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263209 7.162290 2 0.319543 8.695210 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= 0.319543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263195 7.161901 2 0.319525 8.694708 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.929144608802901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011070 | | 2 3 | 11 1 | 50 | | -0.003542 | | 3 2 | 5 1 | 29 | | -0.011070 | | 3 2 | 11 1 | 35 | | 0.003542 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490377 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490376 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490376 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.003293 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8911 % Double Excitation Contribution : 99.1089 % ||T1||/||T2|| : 0.0948 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 | | 0.058171 | | 2 3 | 2 1 | 41 | | -0.023695 | | 3 2 | 1 1 | 25 | | 0.058171 | | 3 2 | 2 1 | 26 | | -0.023695 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.277768 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.647303 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.647303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.018879 Printed all double excitations greater than 0.199107 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264982 7.210521 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264926 7.209002 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.983743292622520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011083 | | 2 3 | 11 1 | 50 | | -0.003543 | | 3 2 | 5 1 | 29 | | -0.011083 | | 3 2 | 11 1 | 35 | | 0.003543 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490363 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490361 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490361 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.003296 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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= 0.419634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1912153392 5.2032340624 2 0.2431778232 6.6172051774 3 0.3425559823 9.3214224485 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.057453922704269 @@ 4 2 -109.005491438764224 @@ 4 3 -108.906113279599822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2613 % Double Excitation Contribution (+/-): 0.0650 % / 99.6738 % ||T1||/||T2|| : 0.0512 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 | | -0.031446 | | 2 3 | 5 1 | 44 | | 0.010831 | | 3 2 | 1 1 | 25 | | -0.031446 | | 3 2 | 5 1 | 29 | | 0.010831 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481876 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487888 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481876 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.010223 Printed all double excitations greater than 0.199739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7836 % Double Excitation Contribution (+/-): 0.2058 % / 99.0107 % ||T1||/||T2|| : 0.0889 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 | | -0.058137 | | 3 2 | 1 1 | 25 | | 0.058137 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.461924 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.500787 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.461924 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.500787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.017704 Printed all double excitations greater than 0.199215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6663 % Double Excitation Contribution (+/-): 9.5388 % / 86.7949 % ||T1||/||T2|| : 0.1951 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 | | 0.118553 | | 2 3 | 2 1 | 41 | | -0.051097 | | 3 2 | 1 1 | 25 | | -0.118553 | | 3 2 | 2 1 | 26 | | 0.051097 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.425788 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.421147 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.339656 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.421147 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.339656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8945 Printed all single excitations greater than 0.038295 Printed all double excitations greater than 0.196299 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= 0.342556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194035 5.279961 2 0.246434 6.705808 3 0.345896 9.412322 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= 0.345896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193916 5.276714 2 0.246298 6.702097 3 0.345758 9.408541 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= 0.345758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193921 5.276849 2 0.246303 6.702251 3 0.345763 9.408685 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.902906430783005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2602 % Double Excitation Contribution (+/-): 0.0648 % / 99.6749 % ||T1||/||T2|| : 0.0511 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 | | -0.031354 | | 2 3 | 5 1 | 44 | | 0.010840 | | 3 2 | 1 1 | 25 | | -0.031354 | | 3 2 | 5 1 | 29 | | 0.010840 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482004 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487735 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482004 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.010202 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7851 % Double Excitation Contribution (+/-): 0.2007 % / 99.0142 % ||T1||/||T2|| : 0.0890 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 | | -0.058159 | | 3 2 | 1 1 | 25 | | 0.058159 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.463449 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.499711 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.463449 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.499711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.017721 Printed all double excitations greater than 0.199213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9494 % Double Excitation Contribution (+/-): 9.5699 % / 86.4807 % ||T1||/||T2|| : 0.2028 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 | | 0.123671 | | 2 3 | 2 1 | 41 | | -0.052178 | | 3 2 | 1 1 | 25 | | -0.123671 | | 3 2 | 2 1 | 26 | | 0.052178 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.416643 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.420259 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.343957 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.420259 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.343957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.039746 Printed all double excitations greater than 0.196011 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= 0.246303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197328 5.369562 2 0.250205 6.808425 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= 0.250205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197198 5.366036 2 0.250058 6.804415 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= 0.250058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197203 5.366169 2 0.250063 6.804565 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.998606082257638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2596 % Double Excitation Contribution (+/-): 0.0646 % / 99.6758 % ||T1||/||T2|| : 0.0510 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 | | -0.031288 | | 2 3 | 5 1 | 44 | | 0.010861 | | 3 2 | 1 1 | 25 | | -0.031288 | | 3 2 | 5 1 | 29 | | 0.010861 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482266 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487448 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482266 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.010190 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7881 % Double Excitation Contribution (+/-): 0.1949 % / 99.0170 % ||T1||/||T2|| : 0.0891 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 | | -0.058232 | | 3 2 | 1 1 | 25 | | 0.058232 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.465240 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.498417 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.465240 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.498417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.017755 Printed all double excitations greater than 0.199210 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198919 5.412870 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198864 5.411374 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.049804915471739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2593 % Double Excitation Contribution (+/-): 0.0646 % / 99.6760 % ||T1||/||T2|| : 0.0510 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 | | -0.031260 | | 2 3 | 5 1 | 44 | | 0.010871 | | 3 2 | 1 1 | 25 | | -0.031260 | | 3 2 | 5 1 | 29 | | 0.010871 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482319 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487380 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482319 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.010185 Printed all double excitations greater than 0.199740 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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= 0.535411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1299965233 3.5373853411 2 0.1404767335 3.8225663683 3 0.4173771817 11.3574108512 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.118672738639731 @@ 5 2 -109.108192528408395 @@ 5 3 -108.831292080244793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2617 % Double Excitation Contribution : 3.7383 % ||T1||/||T2|| : 5.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.691184 | | 7 3 | 1 1 | 101 | | 0.691184 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.039034 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.071056 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.039034 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.071056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6398 % Double Excitation Contribution : 3.3602 % ||T1||/||T2|| : 5.3628 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 | | 0.285318 | | 6 2 | 1 1 | 85 | | -0.649672 | | 7 3 | 1 1 | 101 | | -0.649672 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060572 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4409 % Double Excitation Contribution : 7.5591 % ||T1||/||T2|| : 3.4970 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 | | 0.895488 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.089405 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.069586 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.067811 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.067811 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.069824 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.069824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054988 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= 0.417377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139222 3.788415 2 0.169087 4.601087 3 0.428109 11.649448 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= 0.428109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138466 3.767859 2 0.166874 4.540859 3 0.427198 11.624637 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= 0.427198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138528 3.769545 2 0.167065 4.546065 3 0.427275 11.626748 Converged root to diff. -0.000078 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.821394106905331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1651 % Double Excitation Contribution : 3.8349 % ||T1||/||T2|| : 5.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.690624 | | 7 3 | 1 1 | 101 | | 0.690624 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.070708 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.070708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5531 % Double Excitation Contribution : 3.4469 % ||T1||/||T2|| : 5.2926 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 | | 0.334049 | | 6 2 | 1 1 | 85 | | -0.635806 | | 7 3 | 1 1 | 101 | | -0.635806 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060573 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4594 % Double Excitation Contribution : 7.5406 % ||T1||/||T2|| : 3.5016 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 | | 0.882358 | | 6 2 | 1 1 | 85 | | 0.193855 | | 7 3 | 1 1 | 101 | | 0.193855 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.089168 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.069459 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.068762 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.068762 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070997 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.192312 Printed all double excitations greater than 0.054920 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= 0.167065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153453 4.175671 2 0.206671 5.623811 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= 0.206671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151555 4.124024 2 0.202103 5.499490 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= 0.202103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151780 4.130144 2 0.202650 5.514374 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= 0.202650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151754 4.129446 2 0.202593 5.512824 Converged root to diff. 0.000057 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.046076706880285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0012 % Double Excitation Contribution : 3.9988 % ||T1||/||T2|| : 4.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.689671 | | 7 3 | 1 1 | 101 | | 0.689671 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.069980 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.069980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3317 % Double Excitation Contribution : 3.6683 % ||T1||/||T2|| : 5.1245 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 | | 0.410130 | | 5 1 | 2 3 | 58 | | -0.201392 | | 6 2 | 1 1 | 85 | | -0.609436 | | 7 3 | 1 1 | 101 | | -0.609436 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.038310 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.038310 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059673 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154158 4.194866 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154050 4.191921 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154055 4.192050 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.094614252286064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9721 % Double Excitation Contribution : 4.0279 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.689499 | | 7 3 | 1 1 | 101 | | 0.689499 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.069830 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.069830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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= 0.283540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0383410899 1.0433141289 2 0.0887716198 2.4155986528 3 0.2742996059 7.4640719653 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.210328172004580 @@ 5 2 -109.159897642146149 @@ 5 3 -108.974369656007582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3387 % Double Excitation Contribution (+/-): 0.1554 % / 0.5060 % ||T1||/||T2|| : 12.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.693218 | | 7 3 | 1 1 | 101 | | 0.693218 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004305 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003333 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006115 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005660 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004362 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004217 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006308 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003784 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006115 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006308 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005660 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004362 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004217 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003784 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004305 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003333 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004324 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009096 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003283 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004047 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004748 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004019 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003606 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004989 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010850 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003455 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004748 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004019 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003606 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004989 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003455 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004241 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004050 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009096 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005325 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003283 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003272 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004047 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010850 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004324 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006874 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005110 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011458 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005885 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003972 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006823 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011458 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006823 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004219 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004079 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003414 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007595 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004089 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003572 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003589 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014706 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003764 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004501 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004264 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004308 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006339 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003582 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003880 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011572 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006319 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003859 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006962 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003616 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003515 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003527 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011572 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006319 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003859 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004033 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011458 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006823 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011458 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005885 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003972 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006823 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004219 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004079 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003414 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007595 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004089 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003572 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003589 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011572 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006319 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003859 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004308 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006339 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003582 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004501 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004264 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003880 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006962 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003616 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003515 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003527 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003859 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014706 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003764 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011572 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006319 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004033 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005325 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003272 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006874 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005110 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004241 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1064 % / 0.5559 % ||T1||/||T2|| : 12.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.698678 | | 7 3 | 1 1 | 101 | | -0.698678 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003819 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005587 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005777 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003959 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004274 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005677 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003526 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005587 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005677 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005777 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003959 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004274 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003526 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003819 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003753 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008656 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005812 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004951 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003335 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009725 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006568 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003643 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003737 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004496 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005255 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004987 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009351 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003573 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004951 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003335 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003643 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004496 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003573 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003737 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005255 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004987 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005585 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003735 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008656 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003401 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005812 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009351 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003753 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009725 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006568 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003436 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011383 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003952 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006772 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003330 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003507 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003759 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006875 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004060 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003280 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003323 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003439 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005469 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014109 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003550 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003763 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005570 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004095 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003611 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003458 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011343 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006211 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003838 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003527 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003878 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003436 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011383 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003952 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006772 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003330 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003507 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003759 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006875 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004060 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003280 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003323 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003439 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003527 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005570 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004095 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003763 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003458 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003838 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005469 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014109 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003550 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003611 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011343 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006211 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003878 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005618 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005708 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003734 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008297 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005697 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005339 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006246 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003636 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005618 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005708 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003734 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005585 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008297 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003735 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003401 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005697 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005339 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006246 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.1797 % / 0.9866 % ||T1||/||T2|| : 9.2055 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 | | 0.925282 | | 5 1 | 2 3 | 58 | | -0.320287 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030424 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 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= 0.274300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038427 1.045640 2 0.089111 2.424839 3 0.274468 7.468661 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= 0.274468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038425 1.045603 2 0.089105 2.424674 3 0.274465 7.468584 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.974203839970798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3389 % Double Excitation Contribution (+/-): 0.1553 % / 0.5059 % ||T1||/||T2|| : 12.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.693198 | | 7 3 | 1 1 | 101 | | 0.693198 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004307 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003334 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006120 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005661 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004365 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004218 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006313 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003787 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006120 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006313 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005661 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004365 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004218 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003787 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004307 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003334 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004320 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009086 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004043 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004738 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004016 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003604 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004989 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010842 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003454 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004738 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004016 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003604 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004989 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003454 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004238 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004047 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009086 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005327 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003271 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004043 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010842 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004320 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006869 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005106 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011456 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005885 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003973 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006822 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011456 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006822 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004221 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004078 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003412 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007595 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004088 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003570 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003589 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014705 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003765 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004502 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004265 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004310 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006339 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003581 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003879 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011571 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006319 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003859 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006960 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003615 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003514 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003527 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011571 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006319 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003859 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004033 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011456 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006822 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011456 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005885 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003973 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006822 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004221 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004078 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003412 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007595 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004088 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003570 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003589 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011571 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006319 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003859 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004310 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006339 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003581 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004502 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004265 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003879 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006960 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003615 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003514 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003527 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003859 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014705 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003765 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011571 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006319 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004033 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005327 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003271 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006869 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005106 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004238 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3374 % Double Excitation Contribution (+/-): 0.1063 % / 0.5563 % ||T1||/||T2|| : 12.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.698666 | | 7 3 | 1 1 | 101 | | -0.698666 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003822 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005597 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005782 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003964 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004277 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005685 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003532 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005597 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005685 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005782 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003964 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004277 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003532 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003822 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003748 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007964 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008697 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005843 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004937 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003329 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009724 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006567 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003642 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003737 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004496 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005253 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004986 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009344 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003572 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004937 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003329 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003642 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004496 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003572 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003737 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005253 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004986 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005576 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007964 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003733 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008697 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003395 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005843 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009344 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003748 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009724 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006567 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003437 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011382 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003953 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006772 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003331 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003506 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003760 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006875 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004060 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003280 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003323 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003440 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005450 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014102 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003549 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003767 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005576 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004096 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003602 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003459 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011344 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006212 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003838 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003528 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003879 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003437 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011382 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003953 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006772 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003331 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003506 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003760 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006875 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004060 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003280 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003323 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003440 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003528 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005576 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004096 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003767 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003459 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003838 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005450 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014102 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003549 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003602 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011344 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006212 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003879 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005619 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005708 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003734 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008292 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005697 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005340 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006246 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003636 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005619 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005708 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003734 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005576 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008292 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003733 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003395 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005697 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005340 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006246 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8340 % Double Excitation Contribution (+/-): 0.1797 % / 0.9864 % ||T1||/||T2|| : 9.2067 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 | | 0.925250 | | 5 1 | 2 3 | 58 | | -0.320348 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030426 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021596 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= 0.089105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039962 1.087419 2 0.095083 2.587350 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= 0.095083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039923 1.086357 2 0.094920 2.582917 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= 0.094920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039924 1.086386 2 0.094925 2.583039 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.153744329149106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3438 % Double Excitation Contribution (+/-): 0.1542 % / 0.5020 % ||T1||/||T2|| : 12.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692817 | | 7 3 | 1 1 | 101 | | 0.692817 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004354 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003364 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006201 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005691 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004394 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004234 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006360 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003827 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006201 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006360 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005691 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004394 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004234 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003827 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004354 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003364 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004268 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008976 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003250 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003987 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004462 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003902 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003587 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004995 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010745 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003422 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004462 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003902 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003587 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004995 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003422 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004192 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004016 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008976 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005364 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003250 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003302 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003987 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010745 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004268 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006764 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005048 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011408 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005865 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003965 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006813 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011408 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006813 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004237 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004053 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003372 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003596 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007596 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004053 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003521 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003591 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014541 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003732 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004486 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004250 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004305 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006328 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003582 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003873 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011528 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006310 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003855 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006931 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003605 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003510 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003522 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011528 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006310 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003855 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004030 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011408 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006813 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011408 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005865 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003965 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006813 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004237 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004053 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003372 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007596 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004053 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003521 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003591 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011528 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006310 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003855 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004305 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006328 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003582 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004486 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004250 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003873 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006931 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003605 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003510 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003522 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003855 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014541 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003732 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011528 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006310 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004030 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005364 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003302 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006764 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005048 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004192 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3332 % Double Excitation Contribution (+/-): 0.1043 % / 0.5625 % ||T1||/||T2|| : 12.2057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.698421 | | 7 3 | 1 1 | 101 | | -0.698421 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003875 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | 0.003269 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005753 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005850 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004010 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004325 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005776 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003624 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005753 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005776 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005850 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004010 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004325 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003624 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003875 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003269 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003684 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008955 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009336 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006359 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004570 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009744 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006556 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003622 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003754 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004499 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005236 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004962 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009225 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003544 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004570 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003622 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004499 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003544 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003754 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005236 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004962 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005274 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008955 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003624 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009336 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003275 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006359 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009225 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003684 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009744 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006556 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003441 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011351 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003957 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006771 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003333 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003463 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003762 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006884 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004070 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003314 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003454 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005020 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014069 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003547 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003785 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005638 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004127 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003371 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003458 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011309 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006207 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003840 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003529 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003883 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003441 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011351 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003957 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006771 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003333 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003463 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003762 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006884 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004070 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003314 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003454 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003529 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005638 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004127 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003785 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003458 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003840 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005020 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014069 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003547 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003371 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011309 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006207 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003883 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005611 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005701 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003735 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008242 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005689 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005328 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006236 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003633 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005611 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005701 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003735 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005274 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008242 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003624 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003275 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005689 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005328 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006236 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.039924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040312 1.096956 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.040312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040310 1.096891 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.208359244178610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3449 % Double Excitation Contribution (+/-): 0.1539 % / 0.5012 % ||T1||/||T2|| : 12.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692725 | | 7 3 | 1 1 | 101 | | 0.692725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004366 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003372 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006223 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005701 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004402 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004238 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006372 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003837 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006223 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006372 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005701 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004402 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004238 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003837 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004366 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003372 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004257 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008952 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003241 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003975 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004404 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003878 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003580 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004997 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010725 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003415 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004404 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003878 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003580 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004997 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003415 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004182 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004010 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008952 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005369 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003241 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003310 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003975 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010725 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004257 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006740 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005034 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011397 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005860 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003963 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006810 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011397 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006810 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004125 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004240 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004047 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003362 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003593 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007596 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004046 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003509 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004125 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003591 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014504 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003725 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004484 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004245 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004305 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006324 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003583 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003872 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011518 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006308 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003854 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006925 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003603 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003509 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003521 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011518 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006308 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003854 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004031 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011397 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006810 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011397 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005860 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003963 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006810 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004240 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004047 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003362 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003593 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007596 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004125 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004046 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003509 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004125 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003591 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011518 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006308 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003854 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004305 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006324 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003583 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004484 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004245 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003872 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006925 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003603 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003509 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003521 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003854 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014504 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003725 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011518 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006308 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004031 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005369 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003310 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006740 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005034 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004182 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003238 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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= 0.573857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1515364354 4.1235161647 2 0.2956386765 8.0447376148 3 0.5036417962 13.7047904199 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.097132826555267 @@ 6 2 -108.953030585380091 @@ 6 3 -108.745027465750809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0806 % Double Excitation Contribution : 4.9194 % ||T1||/||T2|| : 4.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.968912 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066108 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054409 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099178 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8781 % Double Excitation Contribution : 4.1219 % ||T1||/||T2|| : 4.8229 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 | 49 | | 0.940659 | | 5 2 | 2 1 | 50 | | -0.245480 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050533 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2602 % Double Excitation Contribution : 64.7398 % ||T1||/||T2|| : 0.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.564368 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.243103 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.597086 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.384078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.118761 Printed all double excitations greater than 0.160922 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= 0.503642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155332 4.226807 2 0.299561 8.151463 3 0.507782 13.817463 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= 0.507782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155126 4.221193 2 0.299346 8.145622 3 0.507551 13.811155 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= 0.507551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155137 4.221494 2 0.299358 8.145937 3 0.507566 13.811561 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.741103703361375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9880 % Double Excitation Contribution : 5.0120 % ||T1||/||T2|| : 4.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.968290 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066267 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.056050 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.101544 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8776 % Double Excitation Contribution : 4.1224 % ||T1||/||T2|| : 4.8226 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 | 49 | | 0.940009 | | 5 2 | 2 1 | 50 | | -0.247502 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050227 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.066858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1375 % Double Excitation Contribution : 63.8625 % ||T1||/||T2|| : 0.7522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.570876 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.238571 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.592192 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.383631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.120229 Printed all double excitations greater than 0.159828 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= 0.299358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163779 4.456647 2 0.308602 8.397476 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= 0.308602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163458 4.447924 2 0.308252 8.387954 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= 0.308252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163470 4.448239 2 0.308264 8.388299 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.940404925694224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7919 % Double Excitation Contribution : 5.2081 % ||T1||/||T2|| : 4.2663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.966915 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066467 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.059336 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.106476 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194722 Printed all double excitations greater than 0.045642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8766 % Double Excitation Contribution : 4.1234 % ||T1||/||T2|| : 4.8220 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 | 49 | | 0.938461 | | 5 2 | 2 1 | 50 | | -0.252223 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.049441 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167995 4.571368 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167868 4.567914 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167871 4.568007 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.080798083564915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7042 % Double Excitation Contribution : 5.2958 % ||T1||/||T2|| : 4.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.966249 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066453 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.060760 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108687 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.050396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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= 0.584375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1140303511 3.1029236953 2 0.2580963695 7.0231594738 3 0.5083720621 13.8335075028 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.134638910831157 @@ 6 2 -108.990572892420360 @@ 6 3 -108.740297199850119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8295 % Double Excitation Contribution (+/-): 0.2059 % / 0.9646 % ||T1||/||T2|| : 9.1886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.983583 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024774 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.035673 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0121 % Double Excitation Contribution (+/-): 0.1332 % / 0.8548 % ||T1||/||T2|| : 10.0111 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 | 49 | | 0.944143 | | 5 2 | 2 1 | 50 | | -0.274836 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024981 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024326 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.023060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2685 % Double Excitation Contribution (+/-): 10.0279 % / 70.7035 % ||T1||/||T2|| : 0.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.144528 | | 5 2 | 2 1 | 50 | | 0.097817 | | 6 1 | 1 2 | 17 | | 0.382618 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.580993 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.281554 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.537019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.087792 Printed all double excitations greater than 0.179701 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= 0.508372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117679 3.202211 2 0.261712 7.121542 3 0.513650 13.977139 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= 0.513650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117447 3.195904 2 0.261478 7.115178 3 0.513304 13.967716 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= 0.513304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117462 3.196310 2 0.261493 7.115578 3 0.513327 13.968335 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.735342382003239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2034 % / 0.9771 % ||T1||/||T2|| : 9.1493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.983320 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024491 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.036373 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0147 % Double Excitation Contribution (+/-): 0.1321 % / 0.8532 % ||T1||/||T2|| : 10.0248 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 | 49 | | 0.943426 | | 5 2 | 2 1 | 50 | | -0.277058 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024792 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024219 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.022890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9535 % Double Excitation Contribution (+/-): 9.3906 % / 68.6559 % ||T1||/||T2|| : 0.5304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.146144 | | 5 2 | 2 1 | 50 | | 0.102740 | | 6 1 | 1 2 | 17 | | 0.414684 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.564452 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.272499 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.537918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.093709 Printed all double excitations greater than 0.176688 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= 0.261493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126369 3.438673 2 0.270653 7.364854 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= 0.270653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126107 3.431545 2 0.270381 7.357449 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= 0.270381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126115 3.431750 2 0.270389 7.357661 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.978280202161272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7990 % Double Excitation Contribution (+/-): 0.1966 % / 1.0043 % ||T1||/||T2|| : 9.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.982637 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023721 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037871 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0228 % Double Excitation Contribution (+/-): 0.1294 % / 0.8479 % ||T1||/||T2|| : 10.0663 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 | 49 | | 0.941502 | | 5 2 | 2 1 | 50 | | -0.282775 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024238 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.023867 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.022390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019771 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129834 3.532976 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129751 3.530708 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.118918127503761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.1936 % / 1.0129 % ||T1||/||T2|| : 9.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.982345 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023381 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.038342 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021968 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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= 0.573857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1515364354 4.1235161647 2 0.2956386765 8.0447376148 3 0.5036417962 13.7047904199 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.097132826555281 @@ 7 2 -108.953030585380091 @@ 7 3 -108.745027465750809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0806 % Double Excitation Contribution : 4.9194 % ||T1||/||T2|| : 4.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.968912 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066108 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099178 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054409 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8781 % Double Excitation Contribution : 4.1219 % ||T1||/||T2|| : 4.8229 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 | 57 | | 0.940659 | | 5 3 | 2 1 | 58 | | -0.245480 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050533 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2602 % Double Excitation Contribution : 64.7398 % ||T1||/||T2|| : 0.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.564368 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.597086 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.243103 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.384078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.118761 Printed all double excitations greater than 0.160922 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= 0.503642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155332 4.226807 2 0.299561 8.151463 3 0.507782 13.817463 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= 0.507782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155126 4.221193 2 0.299346 8.145622 3 0.507551 13.811155 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= 0.507551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155137 4.221494 2 0.299358 8.145937 3 0.507566 13.811561 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.741103703361389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9880 % Double Excitation Contribution : 5.0120 % ||T1||/||T2|| : 4.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.968290 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066267 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.101544 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.056050 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8776 % Double Excitation Contribution : 4.1224 % ||T1||/||T2|| : 4.8226 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 | 57 | | 0.940009 | | 5 3 | 2 1 | 58 | | -0.247502 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050227 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.066858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1375 % Double Excitation Contribution : 63.8625 % ||T1||/||T2|| : 0.7522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.570876 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.592192 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.238571 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.383631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.120229 Printed all double excitations greater than 0.159828 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= 0.299358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163779 4.456647 2 0.308602 8.397476 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= 0.308602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163458 4.447924 2 0.308252 8.387954 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= 0.308252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163470 4.448239 2 0.308264 8.388299 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.940404925694224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7919 % Double Excitation Contribution : 5.2081 % ||T1||/||T2|| : 4.2663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.966915 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066467 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.106476 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.059336 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194722 Printed all double excitations greater than 0.045642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8766 % Double Excitation Contribution : 4.1234 % ||T1||/||T2|| : 4.8220 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 | 57 | | 0.938461 | | 5 3 | 2 1 | 58 | | -0.252223 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.049441 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167995 4.571368 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167868 4.567914 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167871 4.568007 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.080798083564929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7042 % Double Excitation Contribution : 5.2958 % ||T1||/||T2|| : 4.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.966249 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066453 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108687 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.060760 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.050396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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= 0.584375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1140303511 3.1029236953 2 0.2580963695 7.0231594738 3 0.5083720621 13.8335075028 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.134638910831171 @@ 7 2 -108.990572892420346 @@ 7 3 -108.740297199850119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8295 % Double Excitation Contribution (+/-): 0.2059 % / 0.9646 % ||T1||/||T2|| : 9.1886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.983583 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024774 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022808 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0121 % Double Excitation Contribution (+/-): 0.1332 % / 0.8548 % ||T1||/||T2|| : 10.0111 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 | 57 | | 0.944143 | | 5 3 | 2 1 | 58 | | -0.274836 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024981 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024326 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.023060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2685 % Double Excitation Contribution (+/-): 10.0279 % / 70.7035 % ||T1||/||T2|| : 0.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.144528 | | 5 3 | 2 1 | 58 | | 0.097817 | | 7 1 | 1 2 | 17 | | 0.382618 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.580993 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.281554 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.537019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.087792 Printed all double excitations greater than 0.179701 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= 0.508372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117679 3.202211 2 0.261712 7.121542 3 0.513650 13.977139 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= 0.513650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117447 3.195904 2 0.261478 7.115178 3 0.513304 13.967716 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= 0.513304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117462 3.196310 2 0.261493 7.115578 3 0.513327 13.968335 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.735342382003239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2034 % / 0.9771 % ||T1||/||T2|| : 9.1493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.983320 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024491 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023162 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.036373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0147 % Double Excitation Contribution (+/-): 0.1321 % / 0.8532 % ||T1||/||T2|| : 10.0248 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 | 57 | | 0.943426 | | 5 3 | 2 1 | 58 | | -0.277058 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024792 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024219 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.022890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9535 % Double Excitation Contribution (+/-): 9.3906 % / 68.6559 % ||T1||/||T2|| : 0.5304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.146144 | | 5 3 | 2 1 | 58 | | 0.102740 | | 7 1 | 1 2 | 17 | | 0.414684 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.564452 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.272499 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.537918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.093709 Printed all double excitations greater than 0.176688 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= 0.261493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126369 3.438673 2 0.270653 7.364854 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= 0.270653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126107 3.431545 2 0.270381 7.357449 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= 0.270381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126115 3.431750 2 0.270389 7.357661 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.978280202161258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7990 % Double Excitation Contribution (+/-): 0.1966 % / 1.0043 % ||T1||/||T2|| : 9.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.982637 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023721 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023933 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0228 % Double Excitation Contribution (+/-): 0.1294 % / 0.8479 % ||T1||/||T2|| : 10.0663 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 | 57 | | 0.941502 | | 5 3 | 2 1 | 58 | | -0.282775 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024238 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.023867 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.022390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019771 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129834 3.532976 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129751 3.530708 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.118918127503775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.1936 % / 1.0129 % ||T1||/||T2|| : 9.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.982345 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023381 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024188 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.038342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021968 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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= 0.689961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0898963936 2.4462053066 2 0.1137355340 3.0949013130 3 0.6401548439 17.4194994111 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.158772868281090 @@ 8 2 -109.134933727965148 @@ 8 3 -108.608514418030325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7322 % Double Excitation Contribution : 2.2678 % ||T1||/||T2|| : 6.5647 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 | 41 | | 0.696011 | | 7 2 | 1 1 | 25 | | -0.696011 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.008324 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.008324 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006402 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008568 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006245 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006691 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006402 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008568 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006245 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006691 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010261 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006898 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009179 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006841 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011073 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007170 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006331 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014852 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007052 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010939 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011491 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.011251 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.007926 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010939 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012044 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007208 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011073 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007170 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006331 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011491 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.011251 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.007926 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010939 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014852 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007052 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010939 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012044 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007208 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009179 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006841 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010261 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006898 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006732 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021668 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013113 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021668 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013113 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006619 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007617 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006161 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006571 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013288 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006819 | | 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006031 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006819 | | 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | -0.006031 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007487 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007487 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022294 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022294 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012345 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007473 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012345 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007473 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007397 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006400 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006732 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021668 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013113 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021668 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013113 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006819 | | 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006031 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006619 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007617 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006161 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006571 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013288 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006819 | | 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | -0.006031 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022294 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007487 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007487 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007473 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012345 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007473 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022294 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012345 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007397 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006400 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011073 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007170 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010939 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013202 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008616 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014284 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008572 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | -0.006331 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008673 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.017148 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008593 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012044 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007208 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007145 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006567 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.007201 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010939 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007111 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006337 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007047 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006552 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011073 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007170 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.007201 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010939 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | -0.006331 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.017148 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008593 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012044 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010939 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007208 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007145 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014284 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008673 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007111 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006567 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006337 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013202 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008616 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008572 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007047 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.006024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4227 % Double Excitation Contribution : 3.5773 % ||T1||/||T2|| : 5.1917 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 | 41 | | 0.692129 | | 7 2 | 1 1 | 25 | | 0.692129 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.038759 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071511 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.038759 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2061 % Double Excitation Contribution : 24.7939 % ||T1||/||T2|| : 1.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.607642 | | 7 2 | 2 1 | 26 | | 0.607639 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.160326 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.126263 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.126263 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.160326 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.197411 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.105407 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.105408 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.197412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.173443 Printed all double excitations greater than 0.099587 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= 0.640155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096310 2.620727 2 0.119646 3.255741 3 0.642639 17.487094 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= 0.642639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096014 2.612684 2 0.119369 3.248197 3 0.642520 17.483848 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= 0.642520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096025 2.612969 2 0.119382 3.248548 3 0.642525 17.483992 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.606144361513159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6962 % Double Excitation Contribution : 2.3038 % ||T1||/||T2|| : 6.5120 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 | 41 | | 0.695750 | | 7 2 | 1 1 | 25 | | -0.695750 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.008515 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.008515 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006442 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008670 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006321 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006782 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006442 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008670 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006321 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006782 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010454 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006960 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009307 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006893 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011096 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007180 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006344 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.016458 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.006834 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007827 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010894 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.012767 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012175 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008613 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010894 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012067 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007213 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011096 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007180 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006344 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.012767 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012175 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008613 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010894 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.016458 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.006834 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007827 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010894 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012067 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007213 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009307 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006893 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010454 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006960 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006744 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021708 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013133 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021708 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013133 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006636 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007567 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006098 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006580 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013327 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006850 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006850 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007593 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007593 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022328 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022328 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012361 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007488 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012361 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007488 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007412 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006421 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006744 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021708 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013133 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021708 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013133 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006850 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006636 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007567 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006098 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006580 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013327 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006850 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022328 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007593 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007593 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007488 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012361 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007488 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022328 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012361 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007412 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006421 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011096 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007180 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010894 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013270 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008618 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014416 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008595 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | -0.006344 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008685 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.016517 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008335 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012067 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007213 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007125 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006596 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.008138 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010894 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007118 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006335 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007091 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006552 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011096 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007180 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.008138 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010894 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | -0.006344 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.016517 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008335 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012067 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010894 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007213 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007125 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014416 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008685 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007118 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006596 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006335 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013270 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008618 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008595 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007091 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.006071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3710 % Double Excitation Contribution : 3.6290 % ||T1||/||T2|| : 5.1532 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 | 41 | | 0.691822 | | 7 2 | 1 1 | 25 | | 0.691822 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.038875 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071385 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.038875 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4220 % Double Excitation Contribution : 24.5780 % ||T1||/||T2|| : 1.7518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.608380 | | 7 2 | 2 1 | 26 | | 0.608379 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.160683 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.125731 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.125731 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.160684 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.196484 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.103980 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.103980 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.196484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.173692 Printed all double excitations greater than 0.099152 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= 0.119382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134462 3.658898 2 0.155600 4.234091 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= 0.155600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132776 3.613012 2 0.153982 4.190064 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= 0.153982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132850 3.615021 2 0.154053 4.191993 Converged root to diff. -0.000071 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.094616350565730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3765 % Double Excitation Contribution : 2.6235 % ||T1||/||T2|| : 6.0924 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 | 41 | | 0.693677 | | 7 2 | 1 1 | 25 | | -0.693677 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007716 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009679 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007716 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009679 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006764 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009368 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006832 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.007360 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006764 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009368 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006832 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.007360 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011578 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007329 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010021 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007192 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011178 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007216 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025691 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012559 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012251 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010663 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020044 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017308 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012510 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010663 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012146 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007221 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011178 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007216 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020044 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017308 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012510 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010663 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025691 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012559 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012251 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010663 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012146 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007221 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010021 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007192 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011578 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007329 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006813 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021849 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013225 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021849 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013225 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006730 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007198 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006584 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013519 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006999 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006999 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008172 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008172 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022444 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022444 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012434 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007567 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012434 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007567 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007482 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006525 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006813 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021849 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013225 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021849 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013225 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006999 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006730 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007198 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006584 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013519 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006999 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022444 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008172 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008172 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007567 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012434 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007567 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022444 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012434 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007482 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006525 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011178 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007216 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009486 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008695 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010663 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013522 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008570 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015079 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008710 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008707 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012496 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006616 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012146 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007221 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006956 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006684 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013444 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010663 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007101 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007279 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006501 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011178 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007216 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013444 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010663 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012496 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006616 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012146 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009486 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008695 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010663 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007221 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006956 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015079 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008707 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007101 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006684 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013522 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008570 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008710 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007279 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.006479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9727 % Double Excitation Contribution : 4.0273 % ||T1||/||T2|| : 4.8817 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 | 41 | | 0.689504 | | 7 2 | 1 1 | 25 | | 0.689504 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.069836 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.069836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040136 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133845 3.642113 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133801 3.640915 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.114868100739912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3651 % Double Excitation Contribution : 2.6349 % ||T1||/||T2|| : 6.0788 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 | 41 | | 0.693605 | | 7 2 | 1 1 | 25 | | -0.693605 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007769 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009711 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007769 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009711 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006774 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009390 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006846 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.007377 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006774 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009390 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006846 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.007377 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011605 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007339 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010039 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007199 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011179 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007216 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025935 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012714 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012373 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010658 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020240 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017446 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012618 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010658 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012147 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007221 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011179 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007216 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020240 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017446 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012618 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010658 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025935 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012714 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012373 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010658 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012147 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007221 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010039 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007199 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011605 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007339 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006815 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021850 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013227 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021850 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013227 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006732 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007187 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006583 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013523 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007003 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007003 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008186 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008186 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022444 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022444 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012435 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007569 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012435 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007569 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007486 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006526 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006815 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021850 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013227 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021850 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013227 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007003 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006732 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007187 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006583 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013523 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007003 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022444 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008186 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008186 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007569 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012435 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007569 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022444 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012435 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007486 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006526 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011179 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007216 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009759 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008861 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010658 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013526 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008567 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015092 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008713 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008706 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012377 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006562 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012147 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007221 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006950 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006685 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013593 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010658 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007098 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007281 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006498 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011179 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007216 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013593 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010658 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012377 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006562 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012147 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009759 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008861 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010658 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007221 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006950 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015092 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008706 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007098 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006685 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013526 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008567 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008713 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007281 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006493 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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= 0.692300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0653765965 1.7789876850 2 0.0952624001 2.5922217691 3 0.6009148614 16.3517251706 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.183292665452328 @@ 8 2 -109.153406861855089 @@ 8 3 -108.647754400540776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3534 % Double Excitation Contribution (+/-): 0.1151 % / 0.5315 % ||T1||/||T2|| : 12.3960 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 | 41 | | 0.699542 | | 7 2 | 1 1 | 25 | | 0.699542 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004947 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005269 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004947 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005269 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003648 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005505 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003769 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004082 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003648 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005505 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003769 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004082 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005493 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003741 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010765 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005384 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005321 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006716 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010765 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004145 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005384 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003816 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005321 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005493 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003741 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003412 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011419 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006754 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005782 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003927 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003311 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003641 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003734 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006815 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003320 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003985 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003286 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003367 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007127 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014052 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003521 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003679 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005277 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003936 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004447 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005354 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003445 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011393 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006209 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003820 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003844 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003412 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005782 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003927 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011419 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006754 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003320 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003311 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003641 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003734 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006815 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003985 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003286 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003367 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011393 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005277 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003679 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003936 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003445 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006209 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003820 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.007127 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014052 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003521 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004447 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005354 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003844 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005614 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005698 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003722 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005740 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003924 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007139 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004465 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004304 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.006388 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003929 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006248 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003637 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003653 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007341 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003682 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003709 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003373 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005614 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005698 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003722 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.007341 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006388 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003929 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006248 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006716 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004145 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003816 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005740 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003637 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003653 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007139 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004304 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003682 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003924 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004465 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003709 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8913 % Double Excitation Contribution (+/-): 0.1309 % / 0.9778 % ||T1||/||T2|| : 9.4441 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 | 41 | | -0.699451 | | 7 2 | 1 1 | 25 | | 0.699451 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021321 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036716 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021321 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9434 % Double Excitation Contribution (+/-): 0.8211 % / 96.2355 % ||T1||/||T2|| : 0.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.034958 | | 6 3 | 2 1 | 42 | | -0.064611 | | 7 2 | 2 1 | 26 | | -0.064611 | | 8 1 | 1 3 | 17 | | -0.128583 | | 8 1 | 2 3 | 18 | | 0.040916 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.671976 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.671976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.034313 Printed all double excitations greater than 0.197035 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= 0.600915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072565 1.974583 2 0.102609 2.792127 3 0.606688 16.508823 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= 0.606688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072160 1.963564 2 0.102195 2.780875 3 0.606341 16.499367 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= 0.606341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072183 1.964204 2 0.102219 2.781533 3 0.606361 16.499921 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.642308298161112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3496 % Double Excitation Contribution (+/-): 0.1125 % / 0.5379 % ||T1||/||T2|| : 12.3590 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 | 41 | | 0.699310 | | 7 2 | 1 1 | 25 | | 0.699310 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005130 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005388 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003251 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005130 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005388 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003251 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003692 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005581 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003822 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004137 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003692 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005581 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003822 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004137 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005542 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003759 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003278 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011331 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005783 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005620 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006396 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011331 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004026 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005783 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003706 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005620 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003278 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005542 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003759 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003419 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011419 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006762 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005792 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003935 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003318 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003606 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003743 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006835 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003324 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004012 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003292 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003389 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006662 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014089 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003534 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003703 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005364 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003987 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003515 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004217 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005354 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003451 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011389 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006212 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003826 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003856 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003419 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005792 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003935 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011419 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006762 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003324 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003318 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003606 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003743 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006835 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004012 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003292 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003389 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011389 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005364 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003703 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003987 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003451 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003515 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006212 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003826 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006662 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014089 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003534 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004217 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005354 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003856 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005619 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005706 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003727 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005726 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003937 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007148 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004476 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004287 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005984 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003767 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006252 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003638 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003634 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006665 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003675 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003716 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003366 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005619 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005706 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003727 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006665 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005984 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003767 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006252 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006396 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004026 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003706 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005726 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003638 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003634 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007148 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004287 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003675 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003937 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004476 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003716 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.003226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8885 % Double Excitation Contribution (+/-): 0.1284 % / 0.9831 % ||T1||/||T2|| : 9.4322 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 | 41 | | -0.699239 | | 7 2 | 1 1 | 25 | | 0.699239 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021133 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036466 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021133 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0917 % Double Excitation Contribution (+/-): 0.8173 % / 96.0910 % ||T1||/||T2|| : 0.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.035988 | | 6 3 | 2 1 | 42 | | -0.067896 | | 7 2 | 2 1 | 26 | | -0.067896 | | 8 1 | 1 3 | 17 | | -0.130477 | | 8 1 | 2 3 | 18 | | 0.041138 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.671031 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.671031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.035167 Printed all double excitations greater than 0.196884 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= 0.102219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094713 2.577283 2 0.126003 3.428704 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= 0.126003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094020 2.558416 2 0.125250 3.408217 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= 0.125250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094042 2.559003 2 0.125273 3.408844 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.123396555689595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3338 % Double Excitation Contribution (+/-): 0.1046 % / 0.5616 % ||T1||/||T2|| : 12.2108 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 | 41 | | 0.698459 | | 7 2 | 1 1 | 25 | | 0.698459 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005730 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005763 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003610 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005730 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005763 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003610 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003868 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005840 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004004 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004318 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003868 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005840 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004004 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004318 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005654 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003797 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005107 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004611 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003481 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012946 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006934 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006493 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005320 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012946 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003642 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006934 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003294 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006493 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005107 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004611 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003481 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005654 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003797 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003441 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011357 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006772 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005806 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003956 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003332 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003469 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003762 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006883 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003315 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004069 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003269 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003452 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005086 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014078 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003548 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003783 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005630 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004123 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003529 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003406 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005330 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003458 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011315 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006208 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003839 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003882 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003441 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005806 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003956 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011357 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006772 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003315 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003332 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003469 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003762 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006883 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004069 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003269 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003452 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011315 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005630 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003783 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004123 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003458 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003529 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006208 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003839 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005086 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014078 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003548 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003406 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005330 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003882 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005613 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005703 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003735 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004112 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003399 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005690 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003926 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007095 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004499 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004199 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004624 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006238 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003634 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003548 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004552 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003535 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003626 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003697 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003323 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005613 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005703 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003735 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004552 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003535 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004624 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006238 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005320 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004112 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003642 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003399 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003294 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005690 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003634 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003548 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007095 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004199 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003626 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003926 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004499 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003697 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8832 % Double Excitation Contribution (+/-): 0.1208 % / 0.9960 % ||T1||/||T2|| : 9.4096 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 | 41 | | -0.698486 | | 7 2 | 1 1 | 25 | | 0.698486 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035249 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021136 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.094042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094947 2.583645 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.094947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094922 2.582968 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.153746947441093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3332 % Double Excitation Contribution (+/-): 0.1043 % / 0.5625 % ||T1||/||T2|| : 12.2051 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 | 41 | | 0.698421 | | 7 2 | 1 1 | 25 | | 0.698421 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005753 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005778 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003625 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005753 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005778 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003625 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003874 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005850 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004011 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004325 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003269 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003874 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003269 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005850 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004011 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004325 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005654 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003797 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005179 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004663 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003520 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013000 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006977 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006527 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005278 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013000 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003625 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006977 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003274 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006527 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005179 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004663 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003520 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005654 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003797 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003441 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011352 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006771 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005806 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003957 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003333 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003464 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003762 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006884 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003315 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004069 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003454 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005022 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014068 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003546 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003785 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005639 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004126 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003530 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003373 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005328 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003458 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011310 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006207 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003840 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003883 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003441 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005806 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003957 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011352 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006771 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003315 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003333 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003464 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003762 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006884 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004069 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003454 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011310 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005639 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003785 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004126 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003458 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003530 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006207 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003840 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005022 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014068 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003546 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003373 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005328 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003883 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005611 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005701 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003735 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004195 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003452 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005689 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003922 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007088 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004499 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004194 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004573 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006236 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003633 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003544 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004466 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003590 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003622 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003693 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003320 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005611 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005701 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003735 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004466 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003590 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004573 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006236 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005278 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004195 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003625 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003452 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003274 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005689 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003633 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003544 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007088 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004194 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003622 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003922 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004499 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003693 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5984170733 Total MP2 energy: -109.3099487305 Total CC2 energy: -109.3658976749 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5410321 | 14.72223 | 118742.811 | 91.45 | | ^1Ag | 2 | 0.5957945 | 16.21239 | 130761.785 | 82.72 | | ^1Ag | 3 | 0.6271887 | 17.06667 | 137652.018 | 75.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5196987 | 14.14172 | 114060.685 | 96.60 | | ^3Ag | 2 | 0.5556851 | 15.12096 | 121958.781 | 95.46 | | ^3Ag | 3 | 0.6236783 | 16.97115 | 136881.565 | 95.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4469525 | 12.16220 | 98094.732 | 77.06 | | ^1B3u | 2 | 0.5753222 | 15.65531 | 126268.619 | 94.86 | | ^1B3u | 3 | 0.6291749 | 17.12072 | 138087.932 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3938959 | 10.71845 | 86450.167 | 94.76 | | ^3B3u | 2 | 0.5586996 | 15.20299 | 122620.382 | 98.38 | | ^3B3u | 3 | 0.6178919 | 16.81369 | 135611.591 | 96.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4469525 | 12.16220 | 98094.732 | 77.06 | | ^1B2u | 2 | 0.5753222 | 15.65531 | 126268.619 | 94.86 | | ^1B2u | 3 | 0.6291749 | 17.12072 | 138087.932 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3938959 | 10.71845 | 86450.167 | 94.76 | | ^3B2u | 2 | 0.5586996 | 15.20299 | 122620.382 | 98.38 | | ^3B2u | 3 | 0.6178919 | 16.81369 | 135611.591 | 96.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6298452 | 17.13896 | 138235.047 | 77.48 | | ^1B1g | 2 | 0.6376277 | 17.35073 | 139943.107 | 79.05 | | ^1B1g | 3 | 0.8493913 | 23.11311 | 186419.834 | 17.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6316191 | 17.18723 | 138624.364 | 94.26 | | ^3B1g | 2 | 0.6369618 | 17.33261 | 139796.960 | 93.12 | | ^3B1g | 3 | 0.8477977 | 23.06975 | 186070.082 | 42.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2787370 | 7.58482 | 61175.698 | 96.64 | | ^1B1u | 2 | 0.3449730 | 9.38719 | 75712.823 | 95.57 | | ^1B1u | 3 | 0.4826878 | 13.13460 | 105937.728 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1584729 | 4.31227 | 34780.788 | 99.25 | | ^3B1u | 2 | 0.2059959 | 5.60543 | 45210.870 | 99.20 | | ^3B1u | 3 | 0.3467978 | 9.43685 | 76113.318 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2402123 | 6.53651 | 52720.515 | 93.44 | | ^1B2g | 2 | 0.4254175 | 11.57620 | 93368.353 | 96.99 | | ^1B2g | 3 | 0.6443536 | 17.53375 | 141419.269 | 92.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2064480 | 5.61774 | 45310.099 | 98.18 | | ^3B2g | 2 | 0.3828279 | 10.41728 | 84021.004 | 99.15 | | ^3B2g | 3 | 0.6381624 | 17.36528 | 140060.461 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2402123 | 6.53651 | 52720.515 | 93.44 | | ^1B3g | 2 | 0.4254175 | 11.57620 | 93368.353 | 96.99 | | ^1B3g | 3 | 0.6443536 | 17.53375 | 141419.269 | 92.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2064480 | 5.61774 | 45310.099 | 98.18 | | ^3B3g | 2 | 0.3828279 | 10.41728 | 84021.004 | 99.15 | | ^3B3g | 3 | 0.6381624 | 17.36528 | 140060.461 | 97.11 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2482826 | 6.75611 | 54491.738 | 97.20 | | ^1Au | 2 | 0.2787371 | 7.58482 | 61175.725 | 96.64 | | ^1Au | 3 | 0.7504018 | 20.41947 | 164694.163 | 92.45 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2059938 | 5.60538 | 45210.421 | 99.20 | | ^3Au | 2 | 0.2452565 | 6.67377 | 53827.586 | 98.96 | | ^3Au | 3 | 0.7478732 | 20.35067 | 164139.194 | 97.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8248656133 2 ^1Ag -108.7701031380 3 ^1Ag -108.7387089254 1 ^3Ag -108.8461989513 2 ^3Ag -108.8102125788 3 ^3Ag -108.7422193693 1 ^1B3u -108.9189451843 2 ^1B3u -108.7905755089 3 ^1B3u -108.7367227560 1 ^3B3u -108.9720017275 2 ^3B3u -108.8071980992 3 ^3B3u -108.7480057986 1 ^1B2u -108.9189451843 2 ^1B2u -108.7905755089 3 ^1B2u -108.7367227560 1 ^3B2u -108.9720017275 2 ^3B2u -108.8071980992 3 ^3B2u -108.7480057986 1 ^1B1g -108.7360524514 2 ^1B1g -108.7282699577 3 ^1B1g -108.5165064054 1 ^3B1g -108.7342785934 2 ^3B1g -108.7289358509 3 ^3B1g -108.5180999910 1 ^1B1u -109.0871606837 2 ^1B1u -109.0209246679 3 ^1B1u -108.8832098660 1 ^3B1u -109.2074247441 2 ^3B1u -109.1599017932 3 ^3B1u -109.0190998755 1 ^1B2g -109.1256853305 2 ^1B2g -108.9404801544 3 ^1B2g -108.7215440660 1 ^3B2g -109.1594496706 2 ^3B2g -108.9830698107 3 ^3B2g -108.7277352517 1 ^1B3g -109.1256853305 2 ^1B3g -108.9404801544 3 ^1B3g -108.7215440660 1 ^3B3g -109.1594496706 2 ^3B3g -108.9830698107 3 ^3B3g -108.7277352517 1 ^1Au -109.1176150450 2 ^1Au -109.0871605599 3 ^1Au -108.6154958456 1 ^3Au -109.1599038384 2 ^3Au -109.1206411468 3 ^3Au -108.6180244714 Total SCF energy: -108.5984170733 Total RSTAR energy: -109.3658976749 Total CCSD energy: -109.1858553127 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2655900 | 7.22707 | 58290.261 | 1.23 | | ^1Ag | 2 | 0.4255583 | 11.58003 | 93399.261 | 1.97 | | ^1Ag | 3 | 0.4962677 | 13.50413 | 108918.180 | 5.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4532318 | 12.33307 | 99472.886 | 12.34 | | ^3Ag | 2 | 0.4730847 | 12.87329 | 103830.082 | 15.18 | | ^3Ag | 3 | 0.5226109 | 14.22097 | 114699.844 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3615795 | 9.83908 | 79357.516 | 23.36 | | ^1B3u | 2 | 0.4589683 | 12.48916 | 100731.904 | 16.49 | | ^1B3u | 3 | 0.4860945 | 13.22730 | 106685.408 | 47.66 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3353241 | 9.12463 | 73595.143 | 2.97 | | ^3B3u | 2 | 0.3642263 | 9.91110 | 79938.425 | 82.13 | | ^3B3u | 3 | 0.4108105 | 11.17872 | 90162.475 | 63.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3615795 | 9.83908 | 79357.516 | 23.36 | | ^1B2u | 2 | 0.4589683 | 12.48916 | 100731.904 | 16.49 | | ^1B2u | 3 | 0.4860945 | 13.22730 | 106685.408 | 47.66 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3353241 | 9.12463 | 73595.143 | 2.97 | | ^3B2u | 2 | 0.3642263 | 9.91110 | 79938.425 | 82.13 | | ^3B2u | 3 | 0.4108105 | 11.17872 | 90162.475 | 63.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3955431 | 10.76327 | 86811.670 | 5.54 | | ^1B1g | 2 | 0.4051432 | 11.02451 | 88918.664 | 0.01 | | ^1B1g | 3 | 0.4380943 | 11.92115 | 96150.575 | 5.89 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2648775 | 7.20768 | 58133.902 | 0.27 | | ^3B1g | 2 | 0.3249494 | 8.84232 | 71318.160 | 1.05 | | ^3B1g | 3 | 0.4196341 | 11.41882 | 92099.037 | 12.89 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1807173 | 4.91757 | 39662.857 | 94.85 | | ^1B1u | 2 | 0.2840347 | 7.72898 | 62338.403 | 95.18 | | ^1B1u | 3 | 0.5354110 | 14.56928 | 117509.140 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0299663 | 0.81542 | 6576.836 | 99.42 | | ^3B1u | 2 | 0.1015104 | 2.76224 | 22278.960 | 99.29 | | ^3B1u | 3 | 0.2835402 | 7.71552 | 62229.870 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1822589 | 4.95952 | 40001.214 | 94.65 | | ^1B2g | 2 | 0.3325726 | 9.04976 | 72991.256 | 95.94 | | ^1B2g | 3 | 0.5738567 | 15.61543 | 125946.977 | 58.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1383573 | 3.76489 | 30365.927 | 98.82 | | ^3B2g | 2 | 0.2859432 | 7.78091 | 62757.286 | 99.06 | | ^3B2g | 3 | 0.5843745 | 15.90164 | 128255.377 | 88.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1822589 | 4.95952 | 40001.214 | 94.65 | | ^1B3g | 2 | 0.3325726 | 9.04976 | 72991.256 | 95.94 | | ^1B3g | 3 | 0.5738567 | 15.61543 | 125946.977 | 58.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1383573 | 3.76489 | 30365.927 | 98.82 | | ^3B3g | 2 | 0.2859432 | 7.78091 | 62757.286 | 99.06 | | ^3B3g | 3 | 0.5843745 | 15.90164 | 128255.377 | 88.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1572762 | 4.27970 | 34518.143 | 96.45 | | ^1Au | 2 | 0.1807176 | 4.91757 | 39662.919 | 94.85 | | ^1Au | 3 | 0.6899612 | 18.77480 | 151428.986 | 84.36 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1015102 | 2.76223 | 22278.916 | 99.29 | | ^3Au | 2 | 0.1414004 | 3.84770 | 31033.807 | 98.86 | | ^3Au | 3 | 0.6923001 | 18.83844 | 151942.298 | 95.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9202653413 2 ^1Ag -108.7602969639 3 ^1Ag -108.6895875634 1 ^3Ag -108.7326234894 2 ^3Ag -108.7127706445 3 ^3Ag -108.6632443660 1 ^1B3u -108.8242758623 2 ^1B3u -108.7268869850 3 ^1B3u -108.6997608221 1 ^3B3u -108.8505311660 2 ^3B3u -108.8216290438 3 ^3B3u -108.7750448455 1 ^1B2u -108.8242758623 2 ^1B2u -108.7268869850 3 ^1B2u -108.6997608221 1 ^3B2u -108.8505311660 2 ^3B2u -108.8216290438 3 ^3B2u -108.7750448455 1 ^1B1g -108.7903122360 2 ^1B1g -108.7807120678 3 ^1B1g -108.7477610555 1 ^3B1g -108.9209777654 2 ^3B1g -108.8609058637 3 ^3B1g -108.7662212220 1 ^1B1u -109.0051380387 2 ^1B1u -108.9018206482 3 ^1B1u -108.6504442718 1 ^3B1u -109.1558890441 2 ^3B1u -109.0843448989 3 ^3B1u -108.9023151608 1 ^1B2g -109.0035963675 2 ^1B2g -108.8532826747 3 ^1B2g -108.6119986571 1 ^3B2g -109.0474979666 2 ^3B2g -108.8999120736 3 ^3B2g -108.6014808115 1 ^1B3g -109.0035963675 2 ^1B3g -108.8532826747 3 ^1B3g -108.6119986571 1 ^3B3g -109.0474979666 2 ^3B3g -108.8999120736 3 ^3B3g -108.6014808115 1 ^1Au -109.0285790778 2 ^1Au -109.0051377562 3 ^1Au -108.4958940801 1 ^3Au -109.0843450997 2 ^3Au -109.0444548846 3 ^3Au -108.4935552567 Total SCF energy: -108.5984170733 Total RSTAR energy: -109.1858553127 Total CC3 energy: -109.2486692619 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1956186 | 5.32305 | 42933.321 | 0.90 | | ^1Ag | 2 | 0.3441436 | 9.36462 | 75530.788 | 0.71 | | ^1Ag | 3 | 0.4026404 | 10.95640 | 88369.343 | 0.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3625460 | 9.86538 | 79569.655 | 4.84 | | ^3Ag | 2 | 0.3771730 | 10.26340 | 82779.894 | 4.38 | | ^3Ag | 3 | 0.4943836 | 13.45286 | 108504.651 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2772100 | 7.54327 | 60840.551 | 8.61 | | ^1B3u | 2 | 0.3696453 | 10.05856 | 81127.757 | 1.62 | | ^1B3u | 3 | 0.4316266 | 11.74516 | 94731.080 | 16.92 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2445174 | 6.65366 | 53665.365 | 2.43 | | ^3B3u | 2 | 0.2860821 | 7.78469 | 62787.767 | 19.16 | | ^3B3u | 3 | 0.3459782 | 9.41455 | 75933.439 | 5.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2772100 | 7.54327 | 60840.551 | 8.61 | | ^1B2u | 2 | 0.3696453 | 10.05856 | 81127.757 | 1.62 | | ^1B2u | 3 | 0.4316266 | 11.74516 | 94731.080 | 16.92 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2445174 | 6.65366 | 53665.365 | 2.43 | | ^3B2u | 2 | 0.2860821 | 7.78469 | 62787.767 | 19.16 | | ^3B2u | 3 | 0.3459782 | 9.41455 | 75933.439 | 5.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2649260 | 7.20900 | 58144.529 | 0.03 | | ^1B1g | 2 | 0.3195247 | 8.69471 | 70127.555 | 0.89 | | ^1B1g | 3 | 0.3295108 | 8.96645 | 72319.263 | 1.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1988643 | 5.41137 | 43645.679 | 0.26 | | ^3B1g | 2 | 0.2500632 | 6.80457 | 54882.524 | 0.79 | | ^3B1g | 3 | 0.3457628 | 9.40869 | 75886.169 | 3.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1540550 | 4.19205 | 33811.166 | 95.97 | | ^1B1u | 2 | 0.2025926 | 5.51282 | 44463.926 | 96.33 | | ^1B1u | 3 | 0.4272752 | 11.62675 | 93776.056 | 92.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0403100 | 1.09689 | 8847.026 | 99.34 | | ^3B1u | 2 | 0.0949249 | 2.58304 | 20833.614 | 99.33 | | ^3B1u | 3 | 0.2744654 | 7.46858 | 60238.197 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1678712 | 4.56801 | 36843.465 | 94.70 | | ^1B2g | 2 | 0.3082643 | 8.38830 | 67656.201 | 95.88 | | ^1B2g | 3 | 0.5075656 | 13.81156 | 111397.763 | 36.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1297511 | 3.53071 | 28477.082 | 98.79 | | ^3B2g | 2 | 0.2703891 | 7.35766 | 59343.539 | 99.02 | | ^3B2g | 3 | 0.5133269 | 13.96833 | 112662.227 | 21.95 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1678712 | 4.56801 | 36843.465 | 94.70 | | ^1B3g | 2 | 0.3082643 | 8.38830 | 67656.201 | 95.88 | | ^1B3g | 3 | 0.5075656 | 13.81156 | 111397.763 | 36.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1297511 | 3.53071 | 28477.082 | 98.79 | | ^3B3g | 2 | 0.2703891 | 7.35766 | 59343.539 | 99.02 | | ^3B3g | 3 | 0.5133269 | 13.96833 | 112662.227 | 21.95 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1338012 | 3.64091 | 29365.960 | 97.37 | | ^1Au | 2 | 0.1540529 | 4.19199 | 33810.706 | 95.97 | | ^1Au | 3 | 0.6425249 | 17.48399 | 141017.914 | 75.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0949223 | 2.58297 | 20833.040 | 99.33 | | ^3Au | 2 | 0.1252727 | 3.40884 | 27494.181 | 98.88 | | ^3Au | 3 | 0.6063610 | 16.49992 | 133080.848 | 3.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0530506560 2 ^1Ag -108.9045256681 3 ^1Ag -108.8460289036 1 ^3Ag -108.8861232335 2 ^3Ag -108.8714963084 3 ^3Ag -108.7542856902 1 ^1B3u -108.9714593101 2 ^1B3u -108.8790240003 3 ^1B3u -108.8170426980 1 ^3B3u -109.0041518637 2 ^3B3u -108.9625871420 3 ^3B3u -108.9026910548 1 ^1B2u -108.9714593101 2 ^1B2u -108.8790240003 3 ^1B2u -108.8170426980 1 ^3B2u -109.0041518637 2 ^3B2u -108.9625871420 3 ^3B2u -108.9026910548 1 ^1B1g -108.9837432926 2 ^1B1g -108.9291446088 3 ^1B1g -108.9191584518 1 ^3B1g -109.0498049155 2 ^3B1g -108.9986060823 3 ^3B1g -108.9029064308 1 ^1B1u -109.0946142523 2 ^1B1u -109.0460767069 3 ^1B1u -108.8213941069 1 ^3B1u -109.2083592442 2 ^3B1u -109.1537443291 3 ^3B1u -108.9742038400 1 ^1B2g -109.0807980836 2 ^1B2g -108.9404049257 3 ^1B2g -108.7411037034 1 ^3B2g -109.1189181275 2 ^3B2g -108.9782802022 3 ^3B2g -108.7353423820 1 ^1B3g -109.0807980836 2 ^1B3g -108.9404049257 3 ^1B3g -108.7411037034 1 ^3B3g -109.1189181275 2 ^3B3g -108.9782802022 3 ^3B3g -108.7353423820 1 ^1Au -109.1148681007 2 ^1Au -109.0946163506 3 ^1Au -108.6061443615 1 ^3Au -109.1537469474 2 ^3Au -109.1233965557 3 ^3Au -108.6423082982 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 178658.764 47380.822 Date and time (Linux) : Fri Jan 24 09:16:06 2020 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 49 hours 37 minutes 42 seconds Total wall time used in DALTON: 13 hours 9 minutes 43 seconds Date and time (Linux) : Fri Jan 24 09:16:06 2020 Host name : nazare090.cluster