************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 23:30:34 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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 0.75000000 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 0.7500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 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: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.411418 0.000000 1.000000 0.000000 IC 4.411418 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 114561.59 MHz ( 3.821363 cm-1) @ Nuclear repulsion energy : 32.666666666667 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 Time used in DERHAM is 0.12 seconds 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 3.50 seconds Total CPU time used in HERMIT: 3.86 seconds Total wall time used in HERMIT: 1.03 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 -15.823956 -1.436432 -0.375653 Huckel EHT eigenvalues for symmetry : 2 -0.716507 Huckel EHT eigenvalues for symmetry : 3 -0.716507 Huckel EHT eigenvalues for symmetry : 5 -15.736819 -0.783069 -0.121671 Huckel EHT eigenvalues for symmetry : 6 -0.300893 Huckel EHT eigenvalues for symmetry : 7 -0.300893 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 23:30:35 2020 Host name : nazare095.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 -Implicit frozen core calculation -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 -107.745067544 5.03D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983053 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.433368689 1.31D+00 -6.88D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.948880 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.481506702 1.92D-01 -4.81D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963614 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.484373517 4.57D-02 -2.87D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963513 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.484571271 4.89D-03 -1.98D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963724 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.484573995 5.35D-04 -2.72D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963729 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.484574024 8.12D-05 -2.94D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963732 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.484574025 1.25D-05 -7.34D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963731 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.484574025 8.54D-07 -1.33D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.484574024988 8.54D-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 -15.58740363 -1.66131371 -0.65790575 0.29966656 0.38827140 0.77852454 1.06852782 1.22548156 1.66600385 2.54542971 2.58646978 3.04989197 3.14462963 3.49783897 5.10760694 6.61798316 6.74261358 7.43251580 7.66300753 8.80178203 9.12753309 9.64597591 9.70116454 2 B3u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616 2.76871635 3.09972108 3.99791484 7.00778216 7.10250627 8.63000168 8.66097902 8.79881998 11.03893561 13.88351750 26.36279366 3 B2u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616 2.76871635 3.09972108 3.99791484 7.00778216 7.10250627 8.63000168 8.66097902 8.79881998 11.03893561 13.88351750 26.36279366 4 B1g 0.77852473 2.54543025 3.14462947 6.74261358 7.43251589 8.80178204 9.64597568 10.31813279 5 B1u -15.54839950 -0.66649893 0.27757640 0.62195372 0.99426607 1.17757243 1.45555936 2.05949753 2.72160875 2.93725358 3.62722381 3.72115933 4.30177302 4.55907856 6.60375284 7.48040414 7.72032096 7.92484802 8.31069177 9.91739655 10.12902741 12.61723015 6 B2g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359 3.11677958 3.61540770 5.62277166 8.17477768 8.57129237 8.91336088 9.70869551 10.56440357 14.77380041 19.06231446 28.14043073 7 B3g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359 3.11677958 3.61540770 5.62277166 8.17477768 8.57129237 8.91336088 9.70869551 10.56440357 14.77380041 19.06231446 28.14043073 8 Au 1.17757269 2.93725348 4.30177324 7.72032096 7.92484793 9.91740349 12.82230742 14.17617650 E(LUMO) : 0.27757640 au (symmetry 5) - E(HOMO) : -0.65790575 au (symmetry 1) ------------------------------------------ gap : 0.93548215 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 7.20D-02 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.740 0.362 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.484574024988 @ Nuclear repulsion: 32.666666666667 @ Electronic energy: -141.151240691655 @ Final gradient norm: 0.000000853654 Date and time (Linux) : Wed Jan 22 23:30:35 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7076 -0.0194 0.0027 -0.0934 0.0152 0.0000 -0.1209 2 N :s 0.0162 0.7723 0.1614 -0.1468 -0.0150 0.0000 -0.7966 3 N :s 0.0009 -0.0156 -0.0187 0.7980 -0.6980 -0.0000 2.4255 4 N :s -0.0041 -0.1960 0.1086 0.0430 -0.4135 0.0000 0.3101 5 N :s -0.0049 -0.1842 0.2362 -3.0416 0.8301 0.0000 -2.7193 6 N :pz -0.0150 -0.5618 0.7789 0.2185 0.1477 0.0000 0.2185 7 N :pz 0.0031 0.0232 -0.0113 -0.2088 -0.2570 0.0000 -0.1274 8 N :pz 0.0080 0.2279 -0.1811 0.9062 1.0725 -0.0000 0.4239 9 N :pz 0.0036 0.1275 -0.0947 -0.2584 -2.4700 0.0000 2.2578 10 N :dxx -0.0010 -0.0023 0.0030 0.0309 -0.0091 -0.0820 0.0563 11 N :dyy -0.0010 -0.0023 0.0030 0.0309 -0.0091 0.0820 0.0563 12 N :dzz 0.0011 0.0132 -0.0118 0.0273 -0.0024 -0.0000 -0.0027 13 N :dxx -0.0006 -0.0055 0.0036 0.0570 -0.0290 0.3599 0.1288 14 N :dyy -0.0006 -0.0055 0.0036 0.0570 -0.0290 -0.3599 0.1288 15 N :dzz -0.0040 -0.0061 0.0100 0.0679 -0.0784 0.0000 0.2164 16 N :dxx -0.0002 -0.0014 -0.0088 0.5593 -0.3435 -0.3100 1.2168 17 N :dyy -0.0002 -0.0014 -0.0088 0.5593 -0.3435 0.3100 1.2168 18 N :dzz -0.0002 0.0021 -0.0120 0.6406 0.2047 -0.0000 -0.6004 19 N :fxxz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 0.0025 0.0062 20 N :fyyz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 -0.0025 0.0062 21 N :fzzz -0.0002 -0.0022 0.0013 -0.0064 -0.0090 -0.0000 0.0115 22 N :fxxz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 -0.0004 -0.0266 23 N :fyyz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 0.0004 -0.0266 24 N :fzzz 0.0000 -0.0070 0.0053 -0.1079 -0.2153 0.0000 0.2271 25 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 -0.0345 0.0229 26 N :g500 -0.0001 0.0002 -0.0002 0.0185 -0.0122 -0.0000 0.0457 27 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 -0.0374 0.0171 28 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 0.0345 0.0229 29 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 0.0374 0.0171 30 N :g500 0.0003 0.0021 -0.0025 0.0076 0.0069 -0.0000 -0.0194 Orbital 8 9 10 11 12 13 1 N :s 0.1919 -0.0269 -0.0000 0.1738 0.3502 0.0000 2 N :s 1.1015 -0.0731 -0.0000 0.3591 0.8187 0.0000 3 N :s -0.9345 1.4161 0.0000 -5.4154 -2.8654 -0.0000 4 N :s 3.5527 7.3965 -0.0000 6.1967 6.7958 0.0000 5 N :s 2.2900 -0.8985 -0.0000 2.1033 2.1020 0.0000 6 N :pz 0.4977 -0.3285 -0.0000 0.1681 -0.3535 0.0000 7 N :pz -0.1432 -5.5533 -0.0000 -1.9054 0.2541 0.0000 8 N :pz 0.5266 22.4437 0.0000 7.3107 -1.7540 -0.0000 9 N :pz 1.1601 1.1085 -0.0000 -1.5988 0.7098 0.0000 10 N :dxx -0.0503 0.0124 0.1661 -0.0839 -0.1314 -0.0952 11 N :dyy -0.0503 0.0124 -0.1661 -0.0839 -0.1314 0.0952 12 N :dzz -0.0782 -0.0192 0.0000 -0.0585 -0.1458 -0.0000 13 N :dxx -0.1119 -0.1093 -1.0995 -0.3223 -0.3027 0.7137 14 N :dyy -0.1119 -0.1093 1.0995 -0.3223 -0.3027 -0.7137 15 N :dzz -0.0584 0.0174 -0.0000 -0.5779 -0.2269 -0.0000 16 N :dxx -0.6007 0.7270 0.2518 -1.1867 -0.8846 -0.1259 17 N :dyy -0.6007 0.7270 -0.2518 -1.1867 -0.8846 0.1259 18 N :dzz -2.1884 -3.8857 0.0000 -0.3246 -1.7813 -0.0000 19 N :fxxz 0.0098 -0.0884 -0.0104 -0.0657 0.0378 -0.0383 20 N :fyyz 0.0098 -0.0884 0.0104 -0.0657 0.0378 0.0383 21 N :fzzz 0.0206 -0.0103 0.0000 -0.0387 0.0528 0.0000 22 N :fxxz 0.0193 -2.1548 0.1484 -0.8590 0.3202 0.3445 23 N :fyyz 0.0193 -2.1548 -0.1484 -0.8590 0.3202 -0.3445 24 N :fzzz 0.2073 -1.6583 -0.0000 -1.3232 0.6591 0.0000 25 N :g500 -0.0137 0.0071 0.0833 -0.0456 -0.0376 -0.0411 26 N :g500 -0.0274 0.0142 0.0000 -0.0911 -0.0751 -0.0000 27 N :g500 -0.0382 0.0001 0.0907 -0.0375 -0.0885 -0.0477 28 N :g500 -0.0137 0.0071 -0.0833 -0.0456 -0.0376 0.0411 29 N :g500 -0.0382 0.0001 -0.0907 -0.0375 -0.0885 0.0477 30 N :g500 -0.0418 -0.0787 0.0000 0.0132 -0.0767 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204 2 N :px -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424 3 N :px -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910 4 N :px -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092 5 N :dxz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440 6 N :dxz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171 7 N :dxz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812 8 N :fxxx -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695 9 N :fxyy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695 10 N :fxzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851 11 N :fxxx 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802 12 N :fxyy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802 13 N :fxzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208 14 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151 15 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151 16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473 Orbital 8 9 10 11 1 N :px -0.3294 0.0000 -0.6154 0.2896 2 N :px -1.1244 -0.0000 0.2734 0.8876 3 N :px 0.4538 0.0000 3.7407 -1.6018 4 N :px 0.1149 -0.0000 -0.0985 -0.0130 5 N :dxz -0.0526 0.0000 1.4276 -0.1699 6 N :dxz 0.1862 -0.0000 -6.8702 -1.3101 7 N :dxz -0.8282 0.0000 0.9696 0.4979 8 N :fxxx 0.0045 0.0306 -0.0034 -0.0996 9 N :fxyy 0.0045 -0.0918 -0.0034 -0.0996 10 N :fxzz -0.0587 -0.0000 0.0142 0.3934 11 N :fxxx -0.2646 -0.0335 -0.4081 0.3557 12 N :fxyy -0.2646 0.1005 -0.4081 0.3557 13 N :fxzz 0.9810 0.0000 -0.8915 -0.4354 14 N :g500 -0.0195 -0.1172 0.5503 0.1139 15 N :g500 -0.0195 0.3517 0.5503 0.1139 16 N :g500 -0.0965 0.0000 0.9911 0.3114 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204 2 N :py -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424 3 N :py -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910 4 N :py -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092 5 N :dyz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440 6 N :dyz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171 7 N :dyz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812 8 N :fxxy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695 9 N :fyyy -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695 10 N :fyzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851 11 N :fxxy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802 12 N :fyyy 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802 13 N :fyzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208 14 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151 15 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151 16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473 Orbital 8 9 10 11 1 N :py -0.3294 0.0000 -0.6154 0.2896 2 N :py -1.1244 -0.0000 0.2734 0.8876 3 N :py 0.4538 0.0000 3.7407 -1.6018 4 N :py 0.1149 -0.0000 -0.0985 -0.0130 5 N :dyz -0.0526 0.0000 1.4276 -0.1699 6 N :dyz 0.1862 -0.0000 -6.8702 -1.3101 7 N :dyz -0.8282 0.0000 0.9696 0.4979 8 N :fxxy 0.0045 -0.0918 -0.0034 -0.0996 9 N :fyyy 0.0045 0.0306 -0.0034 -0.0996 10 N :fyzz -0.0587 -0.0000 0.0142 0.3934 11 N :fxxy -0.2646 0.1005 -0.4081 0.3557 12 N :fyyy -0.2646 -0.0335 -0.4081 0.3557 13 N :fyzz 0.9810 0.0000 -0.8915 -0.4354 14 N :g500 -0.0195 0.3517 0.5503 0.1139 15 N :g500 -0.0195 -0.1172 0.5503 0.1139 16 N :g500 -0.0965 0.0000 0.9911 0.3114 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1641 -0.3321 -0.1905 0.0000 1.5194 1.2064 1.8454 2 N :dxy -0.7203 2.1985 1.4283 -0.0000 -6.4741 -5.0325 -6.6274 3 N :dxy 0.6201 -0.5035 -0.2519 -0.0000 0.5151 0.3541 0.4272 4 N :fxyz -0.0049 0.0207 -0.0766 0.0000 -0.3216 0.7262 -0.1604 5 N :fxyz 0.0007 -0.2970 0.6889 -0.0000 0.0863 -0.4784 0.1493 6 N :g500 0.0690 -0.1666 -0.0823 0.1863 0.6193 0.4634 0.7763 7 N :g500 0.0690 -0.1666 -0.0823 -0.1863 0.6193 0.4634 0.7763 8 N :g500 0.0749 -0.1814 -0.0954 0.0000 0.8911 0.7563 0.2623 Orbital 8 1 N :dxy -1.8059 2 N :dxy 11.9535 3 N :dxy -0.5914 4 N :fxyz -0.0391 5 N :fxyz 0.0204 6 N :g500 -1.3533 7 N :g500 -1.3533 8 N :g500 -1.3046 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7101 -0.0029 0.0331 0.0981 0.0417 0.0000 -0.1652 2 N :s 0.0116 0.5683 0.3339 0.2615 -0.1605 0.0000 -0.8170 3 N :s 0.0010 0.0069 0.6749 -2.3848 2.2486 0.0000 4.4544 4 N :s 0.0026 0.0111 13.4303 -16.5523 37.8096 0.0000 22.5604 5 N :s -0.0048 -0.0520 19.1060 51.9433 14.3598 -0.0000 -44.2654 6 N :pz -0.0095 0.3876 0.1421 -0.1520 -0.0958 -0.0000 -0.3700 7 N :pz 0.0063 -0.0073 0.3561 -0.9403 1.0615 0.0000 1.8285 8 N :pz -0.0058 -0.0314 -11.2911 11.5791 -30.7979 -0.0000 -21.6218 9 N :pz 0.0024 0.0159 -6.2901 -10.9738 -5.0839 0.0000 8.3824 10 N :dxx -0.0009 0.0016 -0.0092 -0.0368 -0.0183 -0.0626 0.0670 11 N :dyy -0.0009 0.0016 -0.0092 -0.0368 -0.0183 0.0626 0.0670 12 N :dzz 0.0002 0.0007 -0.0289 -0.0359 -0.0542 0.0000 0.0429 13 N :dxx -0.0003 0.0018 -0.0523 -0.0997 -0.1165 0.2362 0.1911 14 N :dyy -0.0003 0.0018 -0.0523 -0.0997 -0.1165 -0.2362 0.1911 15 N :dzz -0.0039 0.0069 0.7177 -0.6758 1.9369 0.0000 1.3085 16 N :dxx 0.0004 0.0121 0.0928 -2.6453 0.8507 -0.8357 4.0865 17 N :dyy 0.0004 0.0121 0.0928 -2.6453 0.8507 0.8357 4.0865 18 N :dzz 0.0010 0.0049 1.6485 -3.4787 5.0680 0.0000 4.9106 19 N :fxxz 0.0000 0.0008 0.0201 -0.0204 0.0521 -0.0003 0.0424 20 N :fyyz 0.0000 0.0008 0.0201 -0.0204 0.0521 0.0003 0.0424 21 N :fzzz 0.0000 -0.0002 -0.0151 -0.0038 -0.0364 -0.0000 0.0069 22 N :fxxz 0.0011 0.0030 0.5189 -0.7357 1.4385 0.1704 1.4367 23 N :fyyz 0.0011 0.0030 0.5189 -0.7357 1.4385 -0.1704 1.4367 24 N :fzzz 0.0011 0.0021 0.3764 -0.6329 1.0584 0.0000 1.2452 25 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 -0.0246 0.0202 26 N :g500 -0.0002 0.0006 -0.0052 -0.0224 -0.0085 -0.0000 0.0403 27 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 -0.0479 0.0557 28 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 0.0246 0.0202 29 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 0.0479 0.0557 30 N :g500 0.0003 -0.0002 -0.0171 -0.0128 -0.0366 -0.0000 0.0180 Orbital 8 9 10 11 12 1 N :s -0.1919 0.1611 -0.0000 -0.0161 0.3541 2 N :s -1.2818 0.5707 -0.0000 -0.1208 0.6583 3 N :s -0.8121 -9.0542 -0.0000 4.7771 -5.7546 4 N :s -50.8161 -48.7697 -0.0000 -12.3206 43.4713 5 N :s -26.8102 23.5310 0.0000 5.4854 32.7061 6 N :pz 0.1981 -1.0929 0.0000 -0.0467 0.5421 7 N :pz -0.8830 -4.4125 -0.0000 -0.4444 -1.1277 8 N :pz 39.4319 57.3008 0.0000 0.9089 -20.6294 9 N :pz 6.8138 -2.8301 -0.0000 -1.1625 -6.9860 10 N :dxx 0.0492 -0.0593 0.0808 -0.0035 -0.1819 11 N :dyy 0.0492 -0.0593 -0.0808 -0.0035 -0.1819 12 N :dzz 0.1460 -0.0493 -0.0000 0.0290 -0.2167 13 N :dxx 0.2791 -0.1855 -0.4154 0.2211 -0.8008 14 N :dyy 0.2791 -0.1855 0.4154 0.2211 -0.8008 15 N :dzz -2.3678 -3.7919 -0.0000 0.7709 1.3982 16 N :dxx 0.6003 -4.6550 0.8449 -0.2333 -2.9059 17 N :dyy 0.6003 -4.6550 -0.8449 -0.2333 -2.9059 18 N :dzz -4.5701 -8.6687 -0.0000 0.1079 0.6619 19 N :fxxz -0.0630 -0.1122 -0.0087 0.0131 0.0352 20 N :fyyz -0.0630 -0.1122 0.0087 0.0131 0.0352 21 N :fzzz 0.0627 0.0161 -0.0000 0.0097 -0.1031 22 N :fxxz -1.6047 -3.8309 -0.7608 1.3134 0.1650 23 N :fyyz -1.6047 -3.8309 0.7608 1.3134 0.1650 24 N :fzzz -1.1261 -3.1446 -0.0000 -0.0256 -0.1513 25 N :g500 0.0183 -0.0203 0.0400 0.0074 -0.0584 26 N :g500 0.0365 -0.0406 0.0000 0.0148 -0.1167 27 N :g500 0.1135 -0.0461 0.1240 -0.0667 -0.2205 28 N :g500 0.0183 -0.0203 -0.0400 0.0074 -0.0584 29 N :g500 0.1135 -0.0461 -0.1240 -0.0667 -0.2205 30 N :g500 0.0740 -0.0049 -0.0000 0.0271 -0.1208 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869 2 N :px 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007 3 N :px -0.6181 1.5879 10.6347 29.7888 -0.3276 0.0000 27.1984 4 N :px 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668 5 N :dxz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093 6 N :dxz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825 7 N :dxz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877 8 N :fxxx 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163 9 N :fxyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163 10 N :fxzz 0.0062 -0.0163 0.0648 0.0733 0.1003 -0.0000 -0.0145 11 N :fxxx 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533 12 N :fxyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533 13 N :fxzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772 14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211 15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211 16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 -0.0000 -0.0532 Orbital 8 9 10 1 N :px 1.0150 -1.7949 0.0000 2 N :px 2.9866 -2.1286 0.0000 3 N :px -1.9156 0.7741 -0.0000 4 N :px 1.0777 -0.0863 0.0000 5 N :dxz -0.3161 -0.5581 -0.0000 6 N :dxz -2.0015 6.1605 0.0000 7 N :dxz -2.1870 1.0999 0.0000 8 N :fxxx 0.0642 0.0302 0.0997 9 N :fxyy 0.0642 0.0302 -0.2991 10 N :fxzz 0.1665 -0.5264 0.0000 11 N :fxxx 0.7562 -0.3377 -0.1443 12 N :fxyy 0.7562 -0.3377 0.4328 13 N :fxzz 2.0528 -1.2734 0.0000 14 N :g500 -0.1561 -0.6003 0.1698 15 N :g500 -0.1561 -0.6003 -0.5094 16 N :g500 -0.2504 0.0304 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869 2 N :py 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007 3 N :py -0.6181 1.5879 10.6347 29.7888 -0.3276 -0.0000 27.1984 4 N :py 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668 5 N :dyz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093 6 N :dyz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825 7 N :dyz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877 8 N :fxxy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163 9 N :fyyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163 10 N :fyzz 0.0062 -0.0163 0.0648 0.0733 0.1003 0.0000 -0.0145 11 N :fxxy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533 12 N :fyyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533 13 N :fyzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772 14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211 15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211 16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 0.0000 -0.0532 Orbital 8 9 10 1 N :py 1.0150 -1.7949 -0.0000 2 N :py 2.9866 -2.1286 -0.0000 3 N :py -1.9156 0.7741 0.0000 4 N :py 1.0777 -0.0863 0.0000 5 N :dyz -0.3161 -0.5581 -0.0000 6 N :dyz -2.0015 6.1605 0.0000 7 N :dyz -2.1870 1.0999 -0.0000 8 N :fxxy 0.0642 0.0302 -0.2991 9 N :fyyy 0.0642 0.0302 0.0997 10 N :fyzz 0.1665 -0.5264 -0.0000 11 N :fxxy 0.7562 -0.3377 0.4328 12 N :fyyy 0.7562 -0.3377 -0.1443 13 N :fyzz 2.0528 -1.2734 -0.0000 14 N :g500 -0.1561 -0.6003 -0.5094 15 N :g500 -0.1561 -0.6003 0.1698 16 N :g500 -0.2504 0.0304 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy -0.1251 -0.1617 0.0285 -0.0000 -0.5541 0.3196 -0.1693 2 N :dxy 0.4726 0.8307 1.2697 -0.0000 0.8950 1.9725 -0.8194 3 N :dxy -1.6719 -1.6895 0.7800 -0.0000 -1.0776 -0.2666 -0.4171 4 N :fxyz -0.0006 0.0173 -0.0136 -0.0000 0.0045 0.0224 1.5010 5 N :fxyz 0.3413 1.5219 -1.7643 0.0000 1.5960 0.6512 1.0377 6 N :g500 -0.0492 -0.0800 0.0348 0.2283 -0.1377 -0.3347 0.0072 7 N :g500 -0.0492 -0.0800 0.0348 -0.2283 -0.1377 -0.3347 0.0072 8 N :g500 -0.0960 -0.2481 0.1653 -0.0000 -1.0067 -0.4993 -0.9275 Orbital 8 1 N :dxy -4.3300 2 N :dxy 21.8757 3 N :dxy -0.8956 4 N :fxyz -0.0524 5 N :fxyz -1.4409 6 N :g500 -2.2194 7 N :g500 -2.2194 8 N :g500 -1.8575 Total CPU time used in SIRIUS : 0.76 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 23:30:35 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5874 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5484 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -108.8294116928090602 Iter. 1: Coupled cluster CC2 energy : -108.8293627032444846 Iter. 2: Coupled cluster CC2 energy : -108.8310357260523205 Iter. 3: Coupled cluster CC2 energy : -108.8311994153308717 Iter. 4: Coupled cluster CC2 energy : -108.8311684377028143 Iter. 5: Coupled cluster CC2 energy : -108.8311672448351715 Iter. 6: Coupled cluster CC2 energy : -108.8311681413610614 Iter. 7: Coupled cluster CC2 energy : -108.8311681131482231 Iter. 8: Coupled cluster CC2 energy : -108.8311680872091074 Iter. 9: Coupled cluster CC2 energy : -108.8311680889114257 CC2 energy converged to within 0.10D-07 is -108.831168088911 Final 2-norm of the CC vector function: 2.21333181D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4845740250 Total MP2 energy: -108.8294116928 Total CC2 energy: -108.8311680889 +--------------------------------------------+ ! 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: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6327393162 17.2177126390 2 0.6582616603 17.9122109489 3 0.7224608363 19.6591593945 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.198428772671349 @@ 1 2 -108.172906428617353 @@ 1 3 -108.108707252564614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6644 % Double Excitation Contribution : 4.3356 % ||T1||/||T2|| : 4.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.936831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.055661 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059169 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.056615 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059169 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.056615 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.046720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3136 % Double Excitation Contribution : 3.6864 % ||T1||/||T2|| : 5.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.240091 | | 1 1 | 2 2 | 29 | | 0.229689 | | 5 5 | 1 1 | 85 | | 0.903576 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.068920 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.047591 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.048618 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.048223 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.048618 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.048223 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.052307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2944 % Double Excitation Contribution : 4.7056 % ||T1||/||T2|| : 4.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.911213 | | 5 5 | 1 1 | 85 | | -0.279908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.068223 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.058401 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.054540 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.058401 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.054540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043385 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5732749090 15.5996038060 2 0.6377906274 17.3551658071 3 0.7128114823 19.3965871149 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.257893179937597 @@ 1 2 -108.193377461531554 @@ 1 3 -108.118356606582196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1419 % Double Excitation Contribution (+/-): 0.2834 % / 0.5747 % ||T1||/||T2|| : 10.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.865873 | | 5 5 | 1 1 | 85 | | 0.449594 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.020114 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.020550 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.020114 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.020550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5443 % Double Excitation Contribution (+/-): 0.4195 % / 1.0363 % ||T1||/||T2|| : 8.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.421001 | | 1 1 | 2 2 | 29 | | 0.422483 | | 5 5 | 1 1 | 85 | | 0.783502 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.031956 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.024269 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.024269 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.024280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2921 % Double Excitation Contribution (+/-): 0.5184 % / 1.1895 % ||T1||/||T2|| : 7.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.888035 | | 5 5 | 1 1 | 85 | | -0.377963 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.026185 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028428 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.026881 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028428 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.026881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026137 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5995048672 16.3133572762 2 0.6362592629 17.3134952586 3 0.7785268601 21.1847935070 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.231663221743958 @@ 2 2 -108.194908826060839 @@ 2 3 -108.052641228845559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0512 % Double Excitation Contribution : 3.9488 % ||T1||/||T2|| : 4.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.949186 | | 6 5 | 2 1 | 67 | | 0.212963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.056360 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.054392 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046909 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.072735 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.057789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8794 % Double Excitation Contribution : 4.1206 % ||T1||/||T2|| : 4.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.971156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.073999 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.040775 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.055407 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053733 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045992 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.054936 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7912 % Double Excitation Contribution : 3.2088 % ||T1||/||T2|| : 5.4922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.966528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062702 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049464 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.039949 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.048158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035826 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5106366686 13.8951305808 2 0.6258038536 17.0289890994 3 0.7687838717 20.9196733072 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.320531420318986 @@ 2 2 -108.205364235348881 @@ 2 3 -108.062384217211800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1187 % Double Excitation Contribution (+/-): 0.2238 % / 0.6575 % ||T1||/||T2|| : 10.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.921877 | | 6 5 | 2 1 | 67 | | 0.358224 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024710 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024327 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.020252 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.021933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7219 % Double Excitation Contribution (+/-): 0.3634 % / 0.9147 % ||T1||/||T2|| : 8.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.976009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.024514 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027470 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026653 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027509 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9172 % Double Excitation Contribution (+/-): 0.3301 % / 0.7527 % ||T1||/||T2|| : 9.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.961943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024975 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024327 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.021579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020811 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5995048672 16.3133572762 2 0.6362592629 17.3134952586 3 0.7785268601 21.1847935070 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.231663221743972 @@ 3 2 -108.194908826060555 @@ 3 3 -108.052641228845573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0512 % Double Excitation Contribution : 3.9488 % ||T1||/||T2|| : 4.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.949186 | | 7 5 | 2 1 | 67 | | 0.212963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.072735 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.057789 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046909 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.056360 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.054392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8794 % Double Excitation Contribution : 4.1206 % ||T1||/||T2|| : 4.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.971156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.073999 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.040775 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.054936 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053654 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045992 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.055407 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7912 % Double Excitation Contribution : 3.2088 % ||T1||/||T2|| : 5.4922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.966528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049464 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062702 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.039949 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.048158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035826 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5106366686 13.8951305808 2 0.6258038536 17.0289890994 3 0.7687838717 20.9196733072 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.320531420319000 @@ 3 2 -108.205364235348611 @@ 3 3 -108.062384217211815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1187 % Double Excitation Contribution (+/-): 0.2238 % / 0.6575 % ||T1||/||T2|| : 10.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.921877 | | 7 5 | 2 1 | 67 | | 0.358224 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.021933 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.020252 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024710 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7219 % Double Excitation Contribution (+/-): 0.3634 % / 0.9147 % ||T1||/||T2|| : 8.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.976009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.024514 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027509 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026387 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027470 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9172 % Double Excitation Contribution (+/-): 0.3301 % / 0.7527 % ||T1||/||T2|| : 9.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.961943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024327 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024975 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.021579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8021394481 21.8273247134 2 0.8066057909 21.9488600815 3 1.0018538170 27.2618291373 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.029028640767677 @@ 4 2 -108.024562298036074 @@ 4 3 -107.829314271884328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9276 % Double Excitation Contribution : 3.0724 % ||T1||/||T2|| : 5.6168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.692346 | | 3 2 | 1 1 | 17 | | 0.692346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043121 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040447 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036824 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040447 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.036824 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0041 % Double Excitation Contribution : 2.9959 % ||T1||/||T2|| : 5.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.692985 | | 3 2 | 1 1 | 17 | | 0.692985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038084 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038084 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036870 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.038084 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036870 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.038084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1658 % Double Excitation Contribution : 3.8342 % ||T1||/||T2|| : 5.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.977724 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.051144 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.043225 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.052080 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.051160 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.052080 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.051160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039162 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7939088797 21.6033595522 2 0.8075924600 21.9757087131 3 0.9876454301 26.8751992612 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.037259209249584 @@ 4 2 -108.023575628949061 @@ 4 3 -107.843522658829627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0449 % Double Excitation Contribution (+/-): 0.2721 % / 0.6831 % ||T1||/||T2|| : 10.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.697880 | | 3 2 | 1 1 | 17 | | 0.697880 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006074 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005275 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004484 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006497 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006099 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004970 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004685 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007295 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004001 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006985 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008374 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006609 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004484 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006497 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004970 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006099 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006074 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005275 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005814 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007569 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005814 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006858 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.008088 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004264 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004685 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007295 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008374 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004001 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006985 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006609 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006858 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.008088 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004264 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005313 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004058 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.007241 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005355 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017713 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007592 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010328 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004005 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016368 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005995 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005833 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011350 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010622 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004576 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012787 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.018254 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008526 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008789 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.004878 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009223 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010391 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004702 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011936 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.015144 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005621 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007035 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007963 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.010534 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004459 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005652 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005313 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | 0.004058 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007241 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005355 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016368 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.005833 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010622 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005995 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.012787 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.018254 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008526 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008789 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017713 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007592 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010328 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004005 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.004878 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009223 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010391 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004702 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011936 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015144 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005621 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007035 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.007963 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.010534 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004459 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005652 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011350 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004576 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.007608 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006169 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007608 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.006169 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.004848 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.004422 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004848 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.004422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.003909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.2845 % / 0.7511 % ||T1||/||T2|| : 9.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.700025 | | 3 2 | 1 1 | 17 | | 0.700025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020611 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8741 % Double Excitation Contribution (+/-): 0.2949 % / 0.8309 % ||T1||/||T2|| : 9.3712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.987486 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.021396 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.025669 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.025433 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.025669 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.025433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021222 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155335851 16.7495208771 2 0.6420192074 17.4702313227 3 0.7398206862 20.1315449396 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.215634503853636 @@ 5 2 -108.189148881512310 @@ 5 3 -108.091347402675424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1695 % Double Excitation Contribution : 3.8305 % ||T1||/||T2|| : 5.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.502479 | | 5 1 | 1 2 | 29 | | 0.801786 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062460 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.065224 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.039913 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.039913 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.055744 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.046709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0861 % Double Excitation Contribution : 4.9139 % ||T1||/||T2|| : 4.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.790903 | | 1 5 | 2 1 | 90 | | -0.208710 | | 5 1 | 1 2 | 29 | | -0.501538 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.054169 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.054292 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.054292 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.054169 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.085994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.044334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5161 % Double Excitation Contribution : 4.4839 % ||T1||/||T2|| : 4.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.938748 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.055477 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.060673 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.060673 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.055477 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.062276 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055356 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.054907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042351 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5765860835 15.6897054476 2 0.6181673315 16.8211887632 3 0.6385406377 17.3755746258 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.254582005433363 @@ 5 2 -108.213000757421668 @@ 5 3 -108.192627451225064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2653 % Double Excitation Contribution (+/-): 0.2053 % / 0.5293 % ||T1||/||T2|| : 11.6239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.640083 | | 5 1 | 1 2 | 29 | | 0.667399 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.003498 | | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004820 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.008173 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007271 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007041 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.008606 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.007721 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.005092 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.004894 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004066 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007325 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005119 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.013029 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.005017 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.011320 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003819 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013403 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.008280 | | 1 1 5 1 | 2 1 1 1 | 90 1 | (+) 90 | 0.003959 | | 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.003558 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013403 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.008280 | | 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.003558 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.005470 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007438 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005199 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.011582 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.014502 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005466 | | 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.003841 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004171 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.004965 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.007446 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.013559 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.005007 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003859 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008973 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010398 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004171 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008973 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010398 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.004965 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.007446 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.013559 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.005007 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003859 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.011582 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.014502 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005466 | | 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.003841 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.010022 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006671 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.010022 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006671 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.006693 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005376 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.007765 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.003448 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006229 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007051 | | 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | -0.003490 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.004173 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.003758 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.003878 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.008315 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006131 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006817 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003849 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006301 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.004015 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.008196 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006294 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.008635 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004959 | | 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | -0.003833 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013149 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005159 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007571 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.003959 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.005204 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | 0.003483 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004530 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.006881 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003959 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006301 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.004015 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003849 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013149 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005159 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007571 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.008196 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006294 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.008635 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004959 | | 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | -0.003833 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.005204 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.003959 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | 0.003483 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004530 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.006881 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3414 % Double Excitation Contribution (+/-): 0.2033 % / 0.4553 % ||T1||/||T2|| : 12.2818 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 | | 0.352937 | | 6 2 | 1 1 | 57 | | -0.589512 | | 6 2 | 2 1 | 58 | | -0.276378 | | 7 3 | 1 1 | 73 | | -0.589512 | | 7 3 | 2 1 | 74 | | -0.276378 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.004927 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.003781 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004789 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.004715 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.003704 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.003302 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.010410 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.006489 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005637 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003578 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005637 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003578 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.003325 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004647 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010433 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007818 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008549 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006923 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.015633 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003314 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005684 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003734 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006329 | | 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003462 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004314 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005092 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007634 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.004577 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005487 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005150 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004756 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005646 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.003859 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003291 | | 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.003462 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004314 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007634 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.004577 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005487 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005150 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004756 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005646 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003859 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005092 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003291 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007453 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008549 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006925 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006923 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.003429 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004204 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010433 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007818 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.015633 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003314 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005684 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003734 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006329 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.007066 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003896 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004746 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.004745 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.003913 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.005962 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005097 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.005962 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005097 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003694 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004592 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003914 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005895 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.008471 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005171 | | 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | -0.003948 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008318 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.005093 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005367 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.003782 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.005494 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003506 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.003646 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.005492 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003504 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.003647 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005216 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.005962 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005097 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004746 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003914 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.005962 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005097 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003694 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004592 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.004745 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.003913 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.005492 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003504 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.003647 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008318 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.005093 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005218 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005367 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003782 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005494 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003506 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.003646 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005895 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.008471 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005171 | | 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | -0.003948 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007453 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006925 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004204 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.003429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3995 % Double Excitation Contribution (+/-): 0.4692 % / 1.1313 % ||T1||/||T2|| : 7.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.737486 | | 1 5 | 2 1 | 90 | | -0.257880 | | 5 1 | 1 2 | 29 | | -0.572879 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026606 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.028482 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.028482 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025303 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5423818531 14.7589609936 2 0.6574279873 17.8895255536 3 0.8090038069 22.0141134156 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.288786235797602 @@ 6 2 -108.173740101583206 @@ 6 3 -108.022164282056650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2009 % Double Excitation Contribution : 3.7991 % ||T1||/||T2|| : 5.0321 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 | | 0.931260 | | 6 1 | 2 2 | 18 | | 0.275684 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.067351 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.051057 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.054419 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.050251 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.044807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0672 % Double Excitation Contribution : 3.9328 % ||T1||/||T2|| : 4.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.968030 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.054119 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.056466 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.054528 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.056752 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058939 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.058515 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.041199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4127 % Double Excitation Contribution : 3.5873 % ||T1||/||T2|| : 5.1842 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 | 33 | | 0.973020 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053798 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.061932 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.040449 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.053941 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.041707 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4915737775 13.3764029284 2 0.6525640210 17.7571702958 3 0.8019541783 21.8222832654 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.339594311362546 @@ 6 2 -108.178604067957764 @@ 6 3 -108.029213910579912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.2496 % / 0.6646 % ||T1||/||T2|| : 10.4103 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 | | 0.923174 | | 6 1 | 2 2 | 18 | | 0.357265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.024293 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.021406 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.023942 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.019758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.3071 % / 0.8856 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.980605 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.027060 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.028147 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.027242 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.028180 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.029528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.3849 % / 0.8518 % ||T1||/||T2|| : 8.9364 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 | 33 | | 0.964233 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026446 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023472 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.023783 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.026614 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030406 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5423818531 14.7589609936 2 0.6574279873 17.8895255536 3 0.8090038069 22.0141134156 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.288786235797616 @@ 7 2 -108.173740101582922 @@ 7 3 -108.022164282056693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2009 % Double Excitation Contribution : 3.7991 % ||T1||/||T2|| : 5.0321 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 | | 0.931260 | | 7 1 | 2 2 | 18 | | 0.275684 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.051057 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.067351 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.044807 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.050251 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.054419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0672 % Double Excitation Contribution : 3.9328 % ||T1||/||T2|| : 4.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.968030 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.054528 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058939 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.056752 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.054119 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.056466 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.058515 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.041199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4127 % Double Excitation Contribution : 3.5873 % ||T1||/||T2|| : 5.1842 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 | 41 | | 0.973020 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.053941 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.041707 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.040449 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053798 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061203 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.061932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4915737775 13.3764029284 2 0.6525640210 17.7571702958 3 0.8019541783 21.8222832654 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.339594311362561 @@ 7 2 -108.178604067957494 @@ 7 3 -108.029213910579955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.2496 % / 0.6646 % ||T1||/||T2|| : 10.4103 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 | | 0.923174 | | 7 1 | 2 2 | 18 | | 0.357265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.024293 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.019758 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.023942 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.021406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.3071 % / 0.8856 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.980605 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.027242 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.028180 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.027060 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.028147 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.029528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.3849 % / 0.8518 % ||T1||/||T2|| : 8.9364 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 | 41 | | 0.964233 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.023783 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.026614 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024638 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026446 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030406 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6805527547 18.5187824821 2 0.6900356948 18.7768264085 3 1.0202438537 27.7622474921 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.150615334256116 @@ 8 2 -108.141132394159044 @@ 8 3 -107.810924235165857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9174 % Double Excitation Contribution : 2.0826 % ||T1||/||T2|| : 6.8568 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 | 33 | | 0.650478 | | 6 3 | 2 1 | 34 | | 0.252982 | | 7 2 | 1 1 | 17 | | -0.650476 | | 7 2 | 2 1 | 18 | | -0.252982 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006376 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006473 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007308 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.007160 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006672 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008724 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006488 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011079 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006672 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.005982 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.006673 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006613 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.005822 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.007160 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006672 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.006671 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008724 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006488 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006613 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.005822 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006377 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006473 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007308 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.011079 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006672 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.005982 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006548 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006207 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006157 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013543 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011464 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006138 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011968 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.005827 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.006381 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013544 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011466 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006138 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007924 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008514 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011116 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011966 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.005826 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.012469 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.007314 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.012463 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.007310 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007770 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.005853 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007768 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.005852 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.005800 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006548 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006207 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006158 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006139 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011968 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011966 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.005826 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.006382 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013544 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011466 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007923 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013543 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011465 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008514 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011115 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006138 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.005828 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.012464 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.007311 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.005853 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.012469 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007314 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007768 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.005852 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007770 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.005800 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006376 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.007313 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006473 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.012513 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.006672 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008406 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020513 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010134 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.012411 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.005932 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.016346 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013880 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007310 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010122 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.012486 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.006672 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006214 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015853 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.005976 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.013906 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006676 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009779 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007348 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007236 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006213 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008908 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025303 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014053 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006376 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.007313 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006473 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012412 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.006672 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006214 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025302 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014054 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.012514 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.016344 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013879 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007310 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010123 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.012488 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006672 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008406 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015850 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.005976 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.013908 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006676 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.009779 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007348 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007236 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006213 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008908 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020511 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010135 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.005933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.005773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6196 % Double Excitation Contribution : 2.3804 % ||T1||/||T2|| : 6.4039 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 | 33 | | 0.657113 | | 6 3 | 2 1 | 34 | | 0.233405 | | 7 2 | 1 1 | 17 | | 0.657108 | | 7 2 | 2 1 | 18 | | 0.233403 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010061 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008796 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006798 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011872 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006245 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007613 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010061 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008796 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006798 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007613 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011872 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.006245 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006618 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006273 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006180 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009371 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009668 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012087 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015537 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013598 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011506 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.028939 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015983 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.006899 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.018120 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014271 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.009563 | | 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.009922 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.012650 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007271 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.007725 | | 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | 0.009666 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006618 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006273 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.006180 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012087 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.015538 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013597 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011506 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.028939 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015983 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.006899 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009371 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.009668 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.018120 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.014271 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.009563 | | 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.009922 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.012650 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007271 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007725 | | 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | 0.009666 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006433 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007574 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006509 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013016 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.006704 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008525 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021722 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012248 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012476 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.007395 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.017314 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.014399 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007406 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.010351 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.013058 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007143 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.016703 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006329 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014506 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006758 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010153 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007697 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.007475 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006352 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009200 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.026280 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.014397 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006433 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.007574 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006509 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012476 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007144 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.026279 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014398 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.013016 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.017315 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014399 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007406 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010351 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013058 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006704 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008525 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.016703 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006329 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.014506 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006758 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010154 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007697 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007475 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006352 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.009200 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021722 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.012248 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.006171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3408 % Double Excitation Contribution : 3.6592 % ||T1||/||T2|| : 5.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.950089 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.051808 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.050310 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.050310 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047947 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.051808 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.042130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038258 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6488075306 17.6549509939 2 0.6807449341 18.5240119510 3 1.0070052715 27.4020073436 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.182360558296622 @@ 8 2 -108.150423154801757 @@ 8 3 -107.824162817434683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4184 % Double Excitation Contribution (+/-): 0.1557 % / 0.4259 % ||T1||/||T2|| : 13.0746 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 | 33 | | 0.640534 | | 6 3 | 2 1 | 34 | | 0.282723 | | 7 2 | 1 1 | 17 | | 0.640527 | | 7 2 | 2 1 | 18 | | 0.282719 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003386 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.003190 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003769 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003094 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004051 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003206 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.003190 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003633 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003769 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003094 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003206 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003386 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008369 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004051 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007639 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003225 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003169 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006323 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005555 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004453 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004588 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.003511 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004070 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005255 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005184 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005824 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006056 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003960 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003496 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003206 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.005556 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003238 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003728 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003169 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005184 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004452 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004588 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.003511 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006323 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005555 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004069 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005255 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.005556 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003238 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006056 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003960 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.003496 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003206 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003728 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005824 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003471 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003398 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003121 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004689 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003449 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003193 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006112 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003658 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009503 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004798 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005801 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006830 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.007386 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004706 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006491 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003540 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003447 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004866 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005305 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005786 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003288 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007249 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006512 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003242 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003224 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004511 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003302 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003405 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004255 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011768 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005848 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.003471 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003398 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003121 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004689 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.003449 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003193 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007639 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005801 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003288 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003225 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011767 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005848 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006112 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006830 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.007386 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004706 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006490 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003540 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003447 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004866 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005306 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.005786 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003658 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007250 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.006512 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003242 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003224 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004510 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003302 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003405 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.004255 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008368 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009502 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004798 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 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 : 18.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2421 % Double Excitation Contribution (+/-): 0.1931 % / 0.5648 % ||T1||/||T2|| : 11.4434 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 | 33 | | -0.654775 | | 6 3 | 2 1 | 34 | | -0.254850 | | 7 2 | 1 1 | 17 | | 0.654782 | | 7 2 | 2 1 | 18 | | 0.254853 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.003607 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003678 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004678 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003915 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004502 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003804 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004678 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004479 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003915 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003805 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003607 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003680 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008715 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004502 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008506 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003581 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004721 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004815 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.007835 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004720 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.004815 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.014267 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008049 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.003689 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008571 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.009071 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005119 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007210 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.005120 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004985 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006183 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004955 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006350 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004048 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003554 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003885 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.004953 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.007836 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004721 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004815 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.014267 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008049 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.003689 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004721 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004815 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.009071 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007210 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004985 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003885 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004955 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006351 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004048 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003554 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.004953 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006182 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003715 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003608 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004989 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003680 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006534 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003810 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010432 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005998 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006006 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003536 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007451 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008224 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004985 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006985 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003680 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003559 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005095 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005699 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006282 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003549 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007977 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006997 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003667 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004924 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003699 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003641 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004483 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012623 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006175 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003715 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.003608 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004989 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003679 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008506 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006006 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.003549 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.003581 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.012622 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006175 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006534 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.007449 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.008221 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004985 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006984 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003680 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.003560 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005096 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.005699 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.006282 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003810 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007974 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006998 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003668 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004925 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003700 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003641 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004482 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008715 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.010432 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005999 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.003537 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.003482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2738 % / 0.8137 % ||T1||/||T2|| : 9.5369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.906218 | | 6 3 | 2 1 | 34 | | 0.236790 | | 7 2 | 2 1 | 18 | | 0.236780 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.024266 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.023395 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.023395 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.024266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -108.8311680889114257 Iter. 1: Coupled cluster CCSD energy : -108.8327097859655481 Iter. 2: Coupled cluster CCSD energy : -108.8375237271465039 Iter. 3: Coupled cluster CCSD energy : -108.8375493372266760 Iter. 4: Coupled cluster CCSD energy : -108.8375900432994996 Iter. 5: Coupled cluster CCSD energy : -108.8375982822155521 Iter. 6: Coupled cluster CCSD energy : -108.8375994878385598 Iter. 7: Coupled cluster CCSD energy : -108.8375998013090111 Iter. 8: Coupled cluster CCSD energy : -108.8375998065844215 CCSD energy converged to within 0.10D-07 is -108.837599806584 Final 2-norm of the CC vector function: 2.19802809D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4845740250 Total RSTAR energy: -108.8311680889 Total CCSD energy: -108.8375998066 +--------------------------------------------+ ! 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: 29805 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 0.6353559923 17.2889160169 2 0.6578111124 17.8999509169 3 0.7271428443 19.7865633114 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.202243814273899 @@ 1 2 -108.179788694191132 @@ 1 3 -108.110456962297206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0819 % Double Excitation Contribution : 4.9181 % ||T1||/||T2|| : 4.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.945954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.059336 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059174 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059381 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059174 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3410 % Double Excitation Contribution : 4.6590 % ||T1||/||T2|| : 4.5237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.284493 | | 5 5 | 1 1 | 85 | | 0.897074 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.073813 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.050096 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.049223 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.051455 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.049223 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.051455 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7681 % Double Excitation Contribution : 5.2319 % ||T1||/||T2|| : 4.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.888512 | | 5 5 | 1 1 | 85 | | -0.326598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.071977 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.058202 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.056734 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.058202 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.056734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194698 Printed all double excitations greater than 0.045747 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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 0.5718430028 15.5606396580 2 0.6400399097 17.4163718922 3 0.7185077794 19.5515912436 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.265756803746427 @@ 1 2 -108.197559896897445 @@ 1 3 -108.119092027166744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0008 % Double Excitation Contribution (+/-): 0.2747 % / 0.7245 % ||T1||/||T2|| : 9.9541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.855239 | | 5 5 | 1 1 | 85 | | 0.466391 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.021489 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.022407 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.021489 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.022407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.3115 % / 1.2162 % ||T1||/||T2|| : 8.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.431654 | | 1 1 | 2 2 | 29 | | 0.468365 | | 5 5 | 1 1 | 85 | | 0.749797 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.034220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2846 % Double Excitation Contribution (+/-): 0.3862 % / 1.3292 % ||T1||/||T2|| : 7.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.199081 | | 1 1 | 2 2 | 29 | | 0.861142 | | 5 5 | 1 1 | 85 | | -0.420257 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.029705 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028104 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.027770 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028104 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.027770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.5954233691 16.2022940629 2 0.6367961863 17.3281056899 3 0.7751012595 21.0915781746 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.242176437530745 @@ 2 2 -108.200803620246987 @@ 2 3 -108.062498547056478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3932 % Double Excitation Contribution : 5.6068 % ||T1||/||T2|| : 4.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.937638 | | 6 5 | 2 1 | 67 | | 0.218610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.062039 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.059190 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.049086 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.095260 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.070251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1989 % Double Excitation Contribution : 4.8011 % ||T1||/||T2|| : 4.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.966022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080040 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.045541 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057819 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.057706 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.056990 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.057646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0677 % Double Excitation Contribution : 3.9323 % ||T1||/||T2|| : 4.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.962949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058265 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.043942 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.042998 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.053211 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039660 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.5080856433 13.8257136524 2 0.6253526020 17.0167099186 3 0.7647920881 20.8110513491 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.329514163247765 @@ 2 2 -108.212247204625413 @@ 2 3 -108.072807718516913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8948 % Double Excitation Contribution (+/-): 0.1890 % / 0.9162 % ||T1||/||T2|| : 9.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.918546 | | 6 5 | 2 1 | 67 | | 0.362037 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.029911 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.028610 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.024095 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.023754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5852 % Double Excitation Contribution (+/-): 0.3017 % / 1.1130 % ||T1||/||T2|| : 8.3476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.974197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027625 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028874 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028790 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029145 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7613 % Double Excitation Contribution (+/-): 0.2938 % / 0.9449 % ||T1||/||T2|| : 8.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.961913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022804 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.022435 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.5954233691 16.2022940629 2 0.6367961863 17.3281056899 3 0.7751012595 21.0915781746 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.242176437530745 @@ 3 2 -108.200803620247299 @@ 3 3 -108.062498547056464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3932 % Double Excitation Contribution : 5.6068 % ||T1||/||T2|| : 4.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.937638 | | 7 5 | 2 1 | 67 | | 0.218610 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.095260 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.070251 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.049086 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.062039 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.059190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1989 % Double Excitation Contribution : 4.8011 % ||T1||/||T2|| : 4.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.966022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080040 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.045541 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.056990 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.057646 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057819 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.057706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0677 % Double Excitation Contribution : 3.9323 % ||T1||/||T2|| : 4.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.962949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.043942 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058265 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.042998 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.053211 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039660 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.5080856433 13.8257136524 2 0.6253526020 17.0167099186 3 0.7647920881 20.8110513491 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.329514163247779 @@ 3 2 -108.212247204625669 @@ 3 3 -108.072807718516898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8948 % Double Excitation Contribution (+/-): 0.1890 % / 0.9162 % ||T1||/||T2|| : 9.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.918546 | | 7 5 | 2 1 | 67 | | 0.362037 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.023754 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.024095 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.029911 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.028610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5852 % Double Excitation Contribution (+/-): 0.3017 % / 1.1130 % ||T1||/||T2|| : 8.3476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.974197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027625 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029145 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028545 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028874 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7613 % Double Excitation Contribution (+/-): 0.2938 % / 0.9449 % ||T1||/||T2|| : 8.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.961913 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022804 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.022435 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022259 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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 0.7975310705 21.7019243786 2 0.8015367519 21.8109245148 3 0.9923606067 27.0035057442 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.040068736091342 @@ 4 2 -108.036063054668503 @@ 4 3 -107.845239199868502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2199 % Double Excitation Contribution : 3.7801 % ||T1||/||T2|| : 5.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.689527 | | 3 2 | 1 1 | 17 | | 0.689527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040315 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039393 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.039393 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2215 % Double Excitation Contribution : 3.7785 % ||T1||/||T2|| : 5.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.689855 | | 3 2 | 1 1 | 17 | | 0.689855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.008892 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.008892 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013146 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.013248 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012622 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.012011 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.013146 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.013248 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.012011 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.017674 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.018257 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.028278 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.023852 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.013146 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.012011 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.013248 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012622 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013146 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.012011 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.013248 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.011547 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.011547 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.011547 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.011547 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.020839 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.012066 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.017674 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.028278 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.018257 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.023852 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.020839 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.012066 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009366 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.035000 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015352 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019013 | | 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | -0.008942 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.035000 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011821 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020203 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009828 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.038675 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.017054 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009829 | | 2 1 3 1 | 10 7 1 2 | 41 34 | 8384 | 0.008240 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022857 | | 2 1 3 1 | 12 7 1 2 | 43 34 | 8386 | -0.008949 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.032896 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.014289 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023997 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012999 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009828 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009366 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.035000 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011821 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020203 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.038675 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.017054 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009829 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.035000 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015352 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019013 | | 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | 0.008942 | | 8 2 5 2 | 1 11 1 1 | 47 65 | 10064 | -0.008240 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022857 | | 8 2 5 2 | 3 11 1 1 | 49 65 | 10066 | 0.008949 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.032896 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.014289 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023997 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012999 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.008317 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009497 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.027217 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.023984 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008713 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.008317 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009497 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.027217 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.023984 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008713 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010412 | | 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | 0.008870 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010412 | | 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | -0.008870 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.010298 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.010243 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.008771 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.010243 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.008771 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.010243 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.010298 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.010243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.007775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0089 % Double Excitation Contribution : 7.9911 % ||T1||/||T2|| : 3.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.956723 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.069134 | | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.061829 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.124798 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.064211 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.064211 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.058889 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.056859 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.058889 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.056859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191843 Printed all double excitations greater than 0.056537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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 0.7890048211 21.4699133292 2 0.8025577300 21.8387067430 3 0.9827727462 26.7426067889 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.048594985531665 @@ 4 2 -108.035042076535234 @@ 4 3 -107.854827060347134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8677 % Double Excitation Contribution (+/-): 0.2563 % / 0.8760 % ||T1||/||T2|| : 9.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.697053 | | 3 2 | 1 1 | 17 | | 0.697053 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005611 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005976 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006663 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006629 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005910 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004456 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008442 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004361 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008915 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012936 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011199 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006663 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005910 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006629 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005611 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005976 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005956 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.006732 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005956 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007719 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010590 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005756 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004919 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004456 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008442 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.012936 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004361 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008915 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011199 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007719 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010590 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004919 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005756 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006266 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004781 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016356 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007998 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009592 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004725 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.014977 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005153 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005818 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009385 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009967 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013180 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.020077 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007980 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008535 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005039 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009373 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011653 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004559 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012311 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016826 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005481 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007429 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008281 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012149 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006553 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006266 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004781 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.014977 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.005818 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009967 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005153 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013180 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020077 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007980 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008535 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005039 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016356 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007998 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009592 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004725 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009373 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011653 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004559 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012311 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016826 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005481 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007429 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.008281 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.012149 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006553 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009385 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004677 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.013416 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.011742 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004677 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.013416 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.011742 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005036 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004350 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005036 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004350 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.004796 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005600 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005281 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004796 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.005600 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.004256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7822 % Double Excitation Contribution (+/-): 0.2658 % / 0.9519 % ||T1||/||T2|| : 9.0066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.699062 | | 3 2 | 1 1 | 17 | | 0.699062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005945 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004531 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004531 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005785 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006145 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005785 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006145 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004913 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009014 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004534 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009273 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013903 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012038 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005785 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006145 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005785 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006145 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.004846 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005623 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.004981 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005623 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008266 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011065 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006076 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004953 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004913 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009014 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.013903 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004534 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009273 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.012038 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.008266 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.011065 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004953 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006076 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006375 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004775 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018990 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008169 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009832 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004776 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016269 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005335 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005653 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010555 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010080 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005051 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013076 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.020286 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007767 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008436 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005051 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009359 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011645 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004567 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012191 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016883 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005437 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007443 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008220 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012211 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006613 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005051 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006375 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004775 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.016269 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005653 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010080 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005335 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013076 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020286 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007767 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008436 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005051 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018990 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008169 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009832 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004776 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009359 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011645 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.004567 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012191 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016883 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005437 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007443 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008220 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012211 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006613 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010555 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004603 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.013341 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012050 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004603 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.013341 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012050 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005050 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004485 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005050 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | -0.004485 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005549 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005944 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006688 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.005549 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.005944 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.006688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.004414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5886 % Double Excitation Contribution (+/-): 0.2566 % / 1.1548 % ||T1||/||T2|| : 8.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.985755 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.024192 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029899 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.029274 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029899 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.029274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023761 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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 0.6147286889 16.7276185392 2 0.6455397027 17.5660288722 3 0.7427091107 20.2101429681 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.222871117660432 @@ 5 2 -108.192060103912695 @@ 5 3 -108.094890695861224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2875 % Double Excitation Contribution : 4.7125 % ||T1||/||T2|| : 4.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.567314 | | 5 1 | 1 2 | 29 | | 0.746324 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.061107 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.069678 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.057936 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.062913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3098 % Double Excitation Contribution : 5.6902 % ||T1||/||T2|| : 4.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.730367 | | 1 5 | 2 1 | 90 | | -0.257511 | | 5 1 | 1 2 | 29 | | -0.562096 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.053883 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.052144 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.052144 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.053883 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.076597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194226 Printed all double excitations greater than 0.047708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6863 % Double Excitation Contribution : 5.3137 % ||T1||/||T2|| : 4.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.920213 | | 5 1 | 1 2 | 29 | | -0.207029 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.058485 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.060886 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.060886 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.058485 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.067861 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.049413 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.059323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194614 Printed all double excitations greater than 0.046103 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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 0.5742282131 15.6255445305 2 0.6126099005 16.6699633729 3 0.6415808074 17.4583018531 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.263371593498789 @@ 5 2 -108.224989906098500 @@ 5 3 -108.196018999139440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1412 % Double Excitation Contribution (+/-): 0.1721 % / 0.6867 % ||T1||/||T2|| : 10.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.648451 | | 5 1 | 1 2 | 29 | | 0.642031 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004281 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.010119 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007925 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.006926 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009366 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008811 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004512 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005851 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007505 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005325 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.014279 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004013 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012253 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003853 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.012978 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.008345 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.012978 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.008345 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004514 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007260 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005164 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.011334 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.015018 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005958 | | 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004204 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004764 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.005965 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006310 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.015999 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.005811 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004586 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008139 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012548 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004764 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008139 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012548 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.005965 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006310 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.015999 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.005811 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004586 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.011334 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.015018 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005958 | | 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004204 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011732 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.007845 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011732 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.007845 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.007429 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005476 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009100 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.003868 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.005982 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007009 | | 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | -0.003717 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005075 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004310 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.008200 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.009597 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004051 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006201 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004074 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006208 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004466 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.010762 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.008308 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005950 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009331 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.006467 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.008325 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.012061 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004382 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.006988 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004417 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.007197 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.004849 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004818 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007602 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004417 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.010762 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.008308 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004466 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.012061 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004382 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.006988 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005950 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009331 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.006467 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.008325 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.007197 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.004849 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004417 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004818 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007602 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.003707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2347 % Double Excitation Contribution (+/-): 0.1822 % / 0.5831 % ||T1||/||T2|| : 11.3872 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 | | 0.337060 | | 6 2 | 1 1 | 57 | | -0.585833 | | 6 2 | 2 1 | 58 | | -0.277689 | | 7 3 | 1 1 | 73 | | -0.585833 | | 7 3 | 2 1 | 74 | | -0.277689 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.006229 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004266 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004458 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005379 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004440 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009470 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.006882 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.004752 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004752 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004283 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010133 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007330 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007630 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006085 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.014694 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006298 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004291 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005757 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003737 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004930 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007544 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005355 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005599 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004801 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004912 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004349 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003737 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004930 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007544 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005355 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005599 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004801 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.004912 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004349 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006858 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007630 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006993 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006085 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003525 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004392 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010133 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007330 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.014694 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.006298 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004291 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005757 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.003580 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003522 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.003503 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003983 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006741 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.006740 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.005609 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006601 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005792 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006601 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005791 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003983 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004660 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004060 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005761 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006446 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006046 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.005609 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010133 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.006832 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009671 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007336 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004650 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005111 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005942 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004992 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006712 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004930 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003981 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004554 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003747 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006711 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004929 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004556 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003748 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.004987 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006601 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005791 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003983 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006446 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006741 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006046 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.005609 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003983 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.004660 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006601 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005792 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004060 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005761 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.006740 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.005609 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006711 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004929 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003748 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004556 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.007336 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004650 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.004988 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005111 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005942 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004992 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006712 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004930 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003981 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004554 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003747 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010133 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.006832 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009671 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006858 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006993 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004392 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3222 % Double Excitation Contribution (+/-): 0.3369 % / 1.3409 % ||T1||/||T2|| : 7.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.712952 | | 1 5 | 2 1 | 90 | | -0.309492 | | 5 1 | 1 2 | 29 | | -0.592708 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.026129 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.028634 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.028634 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.026129 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025906 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.5402749251 14.7016285668 2 0.6570188850 17.8783933125 3 0.8077030871 21.9787190319 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.297324881449697 @@ 6 2 -108.180580921601546 @@ 6 3 -108.029896719437517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0490 % Double Excitation Contribution : 4.9510 % ||T1||/||T2|| : 4.3815 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 | | 0.922682 | | 6 1 | 2 2 | 18 | | 0.281866 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.084718 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.045953 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.054658 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.064470 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.053180 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.048730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1133 % Double Excitation Contribution : 4.8867 % ||T1||/||T2|| : 4.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.961819 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.058520 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.058438 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.058897 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.059424 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.052224 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.063522 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.046974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8096 % Double Excitation Contribution : 4.1904 % ||T1||/||T2|| : 4.7816 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 | 33 | | 0.968796 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.041692 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.044817 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.064029 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.045079 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.053473 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.4898647509 13.3298979470 2 0.6507208372 17.7070147137 3 0.8007772971 21.7902586990 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.347735055710046 @@ 6 2 -108.186878969414593 @@ 6 3 -108.036822509448811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.2151 % / 0.8641 % ||T1||/||T2|| : 9.5743 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 | | 0.919707 | | 6 1 | 2 2 | 18 | | 0.362963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.029019 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.022661 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.027859 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.021054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5873 % Double Excitation Contribution (+/-): 0.2220 % / 1.1906 % ||T1||/||T2|| : 8.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.977887 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.029539 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.030194 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.029696 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029875 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.036759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.3155 % / 1.0064 % ||T1||/||T2|| : 8.6399 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 | 33 | | 0.966011 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023668 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024857 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.027519 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.5402749251 14.7016285668 2 0.6570188850 17.8783933125 3 0.8077030871 21.9787190319 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.297324881449683 @@ 7 2 -108.180580921601830 @@ 7 3 -108.029896719437502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0490 % Double Excitation Contribution : 4.9510 % ||T1||/||T2|| : 4.3815 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 | | 0.922682 | | 7 1 | 2 2 | 18 | | 0.281866 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.054658 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.084718 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.045953 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.048730 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.053180 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.064470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1133 % Double Excitation Contribution : 4.8867 % ||T1||/||T2|| : 4.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.961819 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.058897 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.052224 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.059424 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.058520 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.058438 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.063522 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.046974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8096 % Double Excitation Contribution : 4.1904 % ||T1||/||T2|| : 4.7816 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 | 41 | | 0.968796 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.041692 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.053473 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.045079 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.044817 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052638 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.064029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.4898647509 13.3298979470 2 0.6507208372 17.7070147136 3 0.8007772971 21.7902586990 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.347735055710046 @@ 7 2 -108.186878969414877 @@ 7 3 -108.036822509448754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.2151 % / 0.8641 % ||T1||/||T2|| : 9.5743 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 | | 0.919707 | | 7 1 | 2 2 | 18 | | 0.362963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.029019 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.021054 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.027859 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.022661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5873 % Double Excitation Contribution (+/-): 0.2220 % / 1.1906 % ||T1||/||T2|| : 8.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.977887 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.029696 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029875 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.029539 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.030194 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.036759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.3155 % / 1.0064 % ||T1||/||T2|| : 8.6399 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 | 41 | | 0.966011 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024857 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.027519 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026382 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 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 0.6763480370 18.4043662947 2 0.6829685450 18.5845194805 3 1.0143855691 27.6028354575 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.161251769576097 @@ 8 2 -108.154631261613872 @@ 8 3 -107.823214237495279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4143 % Double Excitation Contribution : 2.5857 % ||T1||/||T2|| : 6.1380 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 | 33 | | 0.647133 | | 6 3 | 2 1 | 34 | | 0.256432 | | 7 2 | 1 1 | 17 | | -0.647133 | | 7 2 | 2 1 | 18 | | -0.256432 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007774 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008147 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011111 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008811 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009261 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006729 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011649 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008811 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006652 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009369 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007091 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006505 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008811 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009369 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007091 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009261 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006729 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006505 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007774 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008147 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011111 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.011649 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008811 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.006652 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006739 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006673 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014411 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012922 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007757 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015643 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009118 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011016 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014411 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012923 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007757 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.011309 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008585 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013553 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015642 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009117 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015059 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009781 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015055 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009778 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009761 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007150 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009757 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007147 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008093 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007132 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006739 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006673 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007757 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015643 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015642 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009117 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011016 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014411 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012923 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.011309 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014411 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012922 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008585 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013553 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007757 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009118 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015055 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009778 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007150 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015059 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009781 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009757 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007147 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009761 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008093 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007132 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007774 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008147 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.010503 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008811 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010354 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.016960 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010329 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.010095 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.015688 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014583 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011112 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.011132 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.012710 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008811 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007217 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.016359 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.015242 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009371 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009890 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006581 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007314 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006726 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010137 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007088 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.023589 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015712 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007774 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008147 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010095 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008811 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007217 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.023589 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015712 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010503 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.015688 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014583 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011112 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.011132 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.012710 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008811 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010354 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.016359 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.015242 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009371 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.009890 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006581 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007314 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006726 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010137 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007088 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.016960 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4884 % Double Excitation Contribution : 3.5116 % ||T1||/||T2|| : 5.2418 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 | 33 | | 0.651135 | | 6 3 | 2 1 | 34 | | 0.237825 | | 7 2 | 1 1 | 17 | | 0.651135 | | 7 2 | 2 1 | 18 | | 0.237825 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.050449 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.050449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6557 % Double Excitation Contribution : 5.3443 % ||T1||/||T2|| : 4.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.943769 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.058107 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.056127 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.056127 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.049994 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.058107 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.053614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046235 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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 0.6439878867 17.5238018105 2 0.6726421692 18.3035245019 3 0.9984447738 27.1690643531 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.193611919924436 @@ 8 2 -108.164957637387005 @@ 8 3 -107.839155032755087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1379 % / 0.5435 % ||T1||/||T2|| : 12.0731 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 | 33 | | 0.638379 | | 6 3 | 2 1 | 34 | | 0.286702 | | 7 2 | 1 1 | 17 | | 0.638379 | | 7 2 | 2 1 | 18 | | 0.286702 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003843 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003565 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.003936 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003394 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003401 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003843 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003565 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003394 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006602 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.003936 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006446 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003334 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007138 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006464 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004135 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.003484 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003411 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004215 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004381 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005105 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005473 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004439 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006627 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007398 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004439 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005065 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004599 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004500 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005744 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005464 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004353 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003326 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004066 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007069 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004613 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004758 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003605 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003687 | | 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.003306 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003334 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007398 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004439 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004215 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004381 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005105 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005473 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007138 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006464 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004439 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006627 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004135 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.003484 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003411 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007069 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004613 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003605 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005744 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005464 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004353 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.003326 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004066 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004758 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005065 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004599 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004500 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003687 | | 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.003306 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003315 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003968 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004158 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004041 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005575 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004404 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008095 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004962 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004847 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006189 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.007100 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004190 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006890 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005487 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005373 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005019 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005921 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004460 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007533 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007199 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004714 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004837 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003515 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004911 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003519 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011597 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006497 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003315 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003968 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004158 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004041 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006446 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004847 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004460 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011597 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006497 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005575 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006189 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.007100 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004190 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006890 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005487 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005373 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005019 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.005921 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004404 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007533 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007199 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004714 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004837 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003515 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.004911 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003519 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006602 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008095 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004962 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.1701 % / 0.8897 % ||T1||/||T2|| : 9.6623 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 | 33 | | -0.651084 | | 6 3 | 2 1 | 34 | | -0.261018 | | 7 2 | 1 1 | 17 | | 0.651084 | | 7 2 | 2 1 | 18 | | 0.261018 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025757 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8784 % Double Excitation Contribution (+/-): 0.2094 % / 1.9122 % ||T1||/||T2|| : 6.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.937936 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.030617 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.030617 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.030401 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.047355 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.030400 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.047355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029132 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -108.8375998065844215 Iter. 1: Coupled cluster CC3 energy : -108.8495015314991434 Iter. 2: Coupled cluster CC3 energy : -108.8494612369548946 Iter. 3: Coupled cluster CC3 energy : -108.8496892041861486 Iter. 4: Coupled cluster CC3 energy : -108.8496899172126859 Iter. 5: Coupled cluster CC3 energy : -108.8496888458385854 Iter. 6: Coupled cluster CC3 energy : -108.8496889889993327 Iter. 7: Coupled cluster CC3 energy : -108.8496890655584508 Iter. 8: Coupled cluster CC3 energy : -108.8496890653684659 CC3 energy converged to within 0.10D-07 is -108.849689065368 Final 2-norm of the CC vector function: 6.89359022D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4845740250 Total RSTAR energy: -108.8375998066 Total CC3 energy: -108.8496890654 +--------------------------------------------+ ! 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: 29805 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= 0.727143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6322365104 17.2040305961 2 0.6563643550 17.8605826466 3 0.7243551999 19.7107076492 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.217452554966101 @@ 1 2 -108.193324710332107 @@ 1 3 -108.125333865459012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6526 % Double Excitation Contribution : 6.3474 % ||T1||/||T2|| : 3.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.073021 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.070121 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066744 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.070121 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.193548 Printed all double excitations greater than 0.050388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2040 % Double Excitation Contribution : 5.7960 % ||T1||/||T2|| : 4.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.288585 | | 5 5 | 1 1 | 85 | | 0.892587 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.085178 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057616 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059115 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058466 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059115 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058466 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.194117 Printed all double excitations greater than 0.048150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2059 % Double Excitation Contribution : 6.7941 % ||T1||/||T2|| : 3.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.881309 | | 5 5 | 1 1 | 85 | | -0.325358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.086785 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068359 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.063443 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068359 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.063443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193086 Printed all double excitations greater than 0.052131 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= 0.724355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632233 17.203928 2 0.656362 17.860523 3 0.724353 19.710642 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.125336261072363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6525 % Double Excitation Contribution : 6.3475 % ||T1||/||T2|| : 3.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.073021 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.070121 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066744 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.070121 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.193548 Printed all double excitations greater than 0.050388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2040 % Double Excitation Contribution : 5.7960 % ||T1||/||T2|| : 4.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.288569 | | 5 5 | 1 1 | 85 | | 0.892586 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.085180 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057616 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059114 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058466 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059114 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058466 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2059 % Double Excitation Contribution : 6.7941 % ||T1||/||T2|| : 3.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.881314 | | 5 5 | 1 1 | 85 | | -0.325345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.086786 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068359 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.063444 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068359 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.063444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193086 Printed all double excitations greater than 0.052131 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= 0.656362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632264 17.204767 2 0.656370 17.860742 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.193318872420576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6901 % Double Excitation Contribution : 6.3099 % ||T1||/||T2|| : 3.8533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.072599 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.069845 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066596 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.069845 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193587 Printed all double excitations greater than 0.050239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2338 % Double Excitation Contribution : 5.7662 % ||T1||/||T2|| : 4.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.288538 | | 5 5 | 1 1 | 85 | | 0.892756 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.084815 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057384 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.058875 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058331 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.058875 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058331 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.194148 Printed all double excitations greater than 0.048026 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632274 17.205039 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.217415503513323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7022 % Double Excitation Contribution : 6.2978 % ||T1||/||T2|| : 3.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.072462 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.069756 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066547 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.069756 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050191 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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= 0.718508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5702278166 15.5166882039 2 0.6386905746 17.3796546178 3 0.7160230064 19.4839771295 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.279461248797247 @@ 1 2 -108.210998490730063 @@ 1 3 -108.133666059000333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7527 % Double Excitation Contribution (+/-): 0.3582 % / 0.8892 % ||T1||/||T2|| : 8.8978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.857968 | | 5 5 | 1 1 | 85 | | 0.459275 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.025019 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024950 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.025019 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0161 % Double Excitation Contribution (+/-): 0.4077 % / 1.5762 % ||T1||/||T2|| : 7.0289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.415132 | | 1 1 | 2 2 | 29 | | 0.466356 | | 5 5 | 1 1 | 85 | | 0.757289 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.5144 % / 1.7598 % ||T1||/||T2|| : 6.5552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.860647 | | 5 5 | 1 1 | 85 | | -0.417591 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035182 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.033150 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.031171 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.033150 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.031171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 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= 0.716023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570224 15.516597 2 0.638684 17.379463 3 0.716015 19.483756 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.133674202469649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7526 % Double Excitation Contribution (+/-): 0.3582 % / 0.8892 % ||T1||/||T2|| : 8.8977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.857978 | | 5 5 | 1 1 | 85 | | 0.459258 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.025019 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024950 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.025019 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0161 % Double Excitation Contribution (+/-): 0.4077 % / 1.5762 % ||T1||/||T2|| : 7.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.415120 | | 1 1 | 2 2 | 29 | | 0.466335 | | 5 5 | 1 1 | 85 | | 0.757309 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.5144 % / 1.7598 % ||T1||/||T2|| : 6.5553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.860660 | | 5 5 | 1 1 | 85 | | -0.417568 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035182 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.033151 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.031172 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.033151 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.031172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 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= 0.638684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570236 15.516918 2 0.638691 17.379679 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.210997582181676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.3558 % / 0.8854 % ||T1||/||T2|| : 8.9201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.857983 | | 5 5 | 1 1 | 85 | | 0.459322 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.024936 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024905 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.024936 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.4049 % / 1.5659 % ||T1||/||T2|| : 7.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.415435 | | 1 1 | 2 2 | 29 | | 0.466291 | | 5 5 | 1 1 | 85 | | 0.757256 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570247 15.517213 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.279441950166714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7639 % Double Excitation Contribution (+/-): 0.3539 % / 0.8821 % ||T1||/||T2|| : 8.9388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.858027 | | 5 5 | 1 1 | 85 | | 0.459297 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.024867 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024867 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.024867 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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= 0.775101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5940426002 16.1647214317 2 0.6345825221 17.2678688230 3 0.7696746230 20.9439118835 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.255646465149098 @@ 2 2 -108.215106543223811 @@ 2 3 -108.080014442355292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9105 % Double Excitation Contribution : 7.0895 % ||T1||/||T2|| : 3.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.929635 | | 6 5 | 2 1 | 67 | | 0.217628 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054341 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074317 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.067285 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056502 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.112728 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192780 Printed all double excitations greater than 0.053252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8519 % Double Excitation Contribution : 6.1481 % ||T1||/||T2|| : 3.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.958974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096812 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053919 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.068043 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064662 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066569 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193754 Printed all double excitations greater than 0.049591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9941 % Double Excitation Contribution : 5.0059 % ||T1||/||T2|| : 4.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.958100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068118 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.052927 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051231 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.062901 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044748 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= 0.769675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594043 16.164741 2 0.634584 17.267918 3 0.769678 20.943997 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.080011326804922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9105 % Double Excitation Contribution : 7.0895 % ||T1||/||T2|| : 3.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.929635 | | 6 5 | 2 1 | 67 | | 0.217629 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054340 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074318 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.067285 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056502 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.112728 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192780 Printed all double excitations greater than 0.053252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8546 % Double Excitation Contribution : 6.1454 % ||T1||/||T2|| : 3.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.958987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096781 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053903 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.068027 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064651 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066555 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193757 Printed all double excitations greater than 0.049580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9941 % Double Excitation Contribution : 5.0059 % ||T1||/||T2|| : 4.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.958099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068118 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.052927 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051231 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.062901 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044748 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= 0.634584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594120 16.166824 2 0.634616 17.268785 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.215072890118861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9747 % Double Excitation Contribution : 7.0253 % ||T1||/||T2|| : 3.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.929991 | | 6 5 | 2 1 | 67 | | 0.217522 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053818 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.073765 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.066998 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053836 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056270 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111981 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9210 % Double Excitation Contribution : 6.0790 % ||T1||/||T2|| : 3.9307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.959298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.095845 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053422 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.067563 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064398 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066129 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193826 Printed all double excitations greater than 0.049311 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594141 16.167404 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.255547879033301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9922 % Double Excitation Contribution : 7.0078 % ||T1||/||T2|| : 3.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.930093 | | 6 5 | 2 1 | 67 | | 0.217481 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053677 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.073622 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.066921 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053723 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056205 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111779 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052945 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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= 0.764792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5079817500 13.8228865707 2 0.6238224237 16.9750716488 3 0.7601137618 20.6837476155 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.341707315374194 @@ 2 2 -108.225866641716124 @@ 2 3 -108.089575303571209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6430 % Double Excitation Contribution (+/-): 0.2297 % / 1.1273 % ||T1||/||T2|| : 8.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.917097 | | 6 5 | 2 1 | 67 | | 0.362856 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035512 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032446 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1875 % Double Excitation Contribution (+/-): 0.3925 % / 1.4200 % ||T1||/||T2|| : 7.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.972116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027551 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033864 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032194 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033986 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3982 % Double Excitation Contribution (+/-): 0.3877 % / 1.2140 % ||T1||/||T2|| : 7.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.961167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026938 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026726 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.025850 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.027413 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025312 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= 0.760114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507977 13.822766 2 0.623811 16.974764 3 0.760109 20.683618 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.089580063289205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6430 % Double Excitation Contribution (+/-): 0.2297 % / 1.1273 % ||T1||/||T2|| : 8.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.917097 | | 6 5 | 2 1 | 67 | | 0.362856 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035512 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032446 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1875 % Double Excitation Contribution (+/-): 0.3925 % / 1.4200 % ||T1||/||T2|| : 7.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.972117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027551 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033864 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032194 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033986 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3983 % Double Excitation Contribution (+/-): 0.3877 % / 1.2140 % ||T1||/||T2|| : 7.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.961168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026938 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026726 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.025850 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.027413 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025312 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= 0.623811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508041 13.824491 2 0.623828 16.975228 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.225860888904734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6533 % Double Excitation Contribution (+/-): 0.2282 % / 1.1185 % ||T1||/||T2|| : 8.5590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.917197 | | 6 5 | 2 1 | 67 | | 0.362702 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035283 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032322 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028089 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.3881 % / 1.4049 % ||T1||/||T2|| : 7.4008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.972213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033275 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027312 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033634 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032068 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033764 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026781 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508085 13.825705 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.341603753171668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6609 % Double Excitation Contribution (+/-): 0.2270 % / 1.1121 % ||T1||/||T2|| : 8.5836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.917281 | | 6 5 | 2 1 | 67 | | 0.362585 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035118 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032231 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.027932 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023144 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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= 0.775101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5940426002 16.1647214317 2 0.6345825221 17.2678688230 3 0.7696746230 20.9439118835 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.255646465149084 @@ 3 2 -108.215106543223953 @@ 3 3 -108.080014442355306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9105 % Double Excitation Contribution : 7.0895 % ||T1||/||T2|| : 3.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.929635 | | 7 5 | 2 1 | 67 | | 0.217628 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054341 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112728 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079439 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056502 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074317 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.067285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192780 Printed all double excitations greater than 0.053252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8519 % Double Excitation Contribution : 6.1481 % ||T1||/||T2|| : 3.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.958974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096812 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053919 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066569 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064236 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.068043 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193754 Printed all double excitations greater than 0.049591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9941 % Double Excitation Contribution : 5.0059 % ||T1||/||T2|| : 4.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.958100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.052927 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068118 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051231 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.062901 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044748 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= 0.769675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594043 16.164741 2 0.634584 17.267918 3 0.769678 20.943997 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.080011326804922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9105 % Double Excitation Contribution : 7.0895 % ||T1||/||T2|| : 3.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.929635 | | 7 5 | 2 1 | 67 | | 0.217629 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054340 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112728 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079440 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056502 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074318 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.067285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192780 Printed all double excitations greater than 0.053252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8546 % Double Excitation Contribution : 6.1454 % ||T1||/||T2|| : 3.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.958987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096781 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053903 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066555 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064226 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.068027 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193757 Printed all double excitations greater than 0.049580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9941 % Double Excitation Contribution : 5.0059 % ||T1||/||T2|| : 4.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.958099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.052927 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068118 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051231 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.062901 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044748 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= 0.634584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594120 16.166824 2 0.634616 17.268785 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.215072890119004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9747 % Double Excitation Contribution : 7.0253 % ||T1||/||T2|| : 3.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.929991 | | 7 5 | 2 1 | 67 | | 0.217522 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053818 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111981 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079135 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053836 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056270 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.073765 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.066998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9210 % Double Excitation Contribution : 6.0790 % ||T1||/||T2|| : 3.9307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.959298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.095845 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053422 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066129 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063987 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.067563 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193826 Printed all double excitations greater than 0.049311 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594141 16.167404 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.255547879033301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9922 % Double Excitation Contribution : 7.0078 % ||T1||/||T2|| : 3.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.930093 | | 7 5 | 2 1 | 67 | | 0.217481 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053677 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111779 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079049 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053723 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056205 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.073622 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.066921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052945 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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= 0.764792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5079817500 13.8228865707 2 0.6238224237 16.9750716488 3 0.7601137618 20.6837476155 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.341707315374194 @@ 3 2 -108.225866641716266 @@ 3 3 -108.089575303571209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6430 % Double Excitation Contribution (+/-): 0.2297 % / 1.1273 % ||T1||/||T2|| : 8.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.917097 | | 7 5 | 2 1 | 67 | | 0.362856 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026262 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035512 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1875 % Double Excitation Contribution (+/-): 0.3925 % / 1.4200 % ||T1||/||T2|| : 7.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.972116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027551 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033986 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031778 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033864 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3982 % Double Excitation Contribution (+/-): 0.3877 % / 1.2140 % ||T1||/||T2|| : 7.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.961167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026726 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026938 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.025850 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.027413 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025312 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= 0.760114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507977 13.822766 2 0.623811 16.974764 3 0.760109 20.683618 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.089580063289205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6430 % Double Excitation Contribution (+/-): 0.2297 % / 1.1273 % ||T1||/||T2|| : 8.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.917097 | | 7 5 | 2 1 | 67 | | 0.362856 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026262 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035512 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1875 % Double Excitation Contribution (+/-): 0.3925 % / 1.4200 % ||T1||/||T2|| : 7.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.972117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027551 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033986 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031778 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033864 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3983 % Double Excitation Contribution (+/-): 0.3877 % / 1.2140 % ||T1||/||T2|| : 7.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.961168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026726 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026938 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.025850 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.027413 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025312 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= 0.623811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508041 13.824491 2 0.623828 16.975228 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.225860888904890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6533 % Double Excitation Contribution (+/-): 0.2282 % / 1.1185 % ||T1||/||T2|| : 8.5590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.917197 | | 7 5 | 2 1 | 67 | | 0.362702 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026170 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028089 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035283 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.3881 % / 1.4049 % ||T1||/||T2|| : 7.4008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.972213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033275 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027312 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033764 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031660 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033634 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026781 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508085 13.825705 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.341603753171668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6609 % Double Excitation Contribution (+/-): 0.2270 % / 1.1121 % ||T1||/||T2|| : 8.5836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.917281 | | 7 5 | 2 1 | 67 | | 0.362585 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026104 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.027932 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035118 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023144 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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= 0.992361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7924682047 21.5641567935 2 0.7963961091 21.6710405083 3 0.9803022282 26.6753805747 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.057220860624454 @@ 4 2 -108.053292956259440 @@ 4 3 -107.869386837122718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1591 % Double Excitation Contribution : 4.8409 % ||T1||/||T2|| : 4.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.685781 | | 3 2 | 1 1 | 17 | | 0.685781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046787 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044815 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047692 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044815 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047692 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.044004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1023 % Double Excitation Contribution : 4.8977 % ||T1||/||T2|| : 4.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.685849 | | 3 2 | 1 1 | 17 | | 0.685849 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046910 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3301 % Double Excitation Contribution : 30.6699 % ||T1||/||T2|| : 1.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.830880 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.236912 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.350822 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.161304 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.161304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.166529 Printed all double excitations greater than 0.110761 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= 0.980302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792486 21.564631 2 0.796414 21.671536 3 0.980386 26.677662 Converged root to diff. -0.000084 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.869302979135568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1638 % Double Excitation Contribution : 4.8362 % ||T1||/||T2|| : 4.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.685798 | | 3 2 | 1 1 | 17 | | 0.685798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046754 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044782 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047653 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044782 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047653 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1072 % Double Excitation Contribution : 4.8928 % ||T1||/||T2|| : 4.4089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.685867 | | 3 2 | 1 1 | 17 | | 0.685867 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046871 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5434 % Double Excitation Contribution : 30.4566 % ||T1||/||T2|| : 1.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.832158 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.235807 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.349273 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.160694 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.160694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.166785 Printed all double excitations greater than 0.110375 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= 0.796414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792725 21.571136 2 0.796655 21.678091 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= 0.796655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792725 21.571133 2 0.796655 21.678088 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.053033982095215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2382 % Double Excitation Contribution : 4.7618 % ||T1||/||T2|| : 4.4722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686064 | | 3 2 | 1 1 | 17 | | 0.686064 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046299 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044327 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047002 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044327 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047002 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1855 % Double Excitation Contribution : 4.8145 % ||T1||/||T2|| : 4.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.686150 | | 3 2 | 1 1 | 17 | | 0.686150 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046231 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043884 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.792725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792727 21.571191 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.056962374266348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2382 % Double Excitation Contribution : 4.7618 % ||T1||/||T2|| : 4.4722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686064 | | 3 2 | 1 1 | 17 | | 0.686064 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046299 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044327 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047002 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044327 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047002 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043643 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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= 0.982773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7844473175 21.3458973486 2 0.7975802418 21.7032623973 3 0.9811188921 26.6976031276 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.065241747880464 @@ 4 2 -108.052108823589364 @@ 4 3 -107.868570173304434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5158 % Double Excitation Contribution (+/-): 0.3411 % / 1.1430 % ||T1||/||T2|| : 8.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695981 | | 3 2 | 1 1 | 17 | | 0.695981 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006168 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006131 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006853 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006505 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005010 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009143 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009501 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015753 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013062 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006505 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006853 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006168 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006131 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006823 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007838 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006823 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009814 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013037 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006966 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006092 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005010 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009143 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015753 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009501 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013062 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009814 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013037 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006092 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006966 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006757 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005096 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019834 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008612 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010540 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018177 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005683 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006301 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010527 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011030 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016305 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024358 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010135 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010570 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005637 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010341 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012725 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004887 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015257 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020122 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006395 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008358 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009267 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013371 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006883 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006757 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005096 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018177 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006301 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.011030 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005683 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016305 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024358 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010135 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010570 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005637 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019834 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008612 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010540 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010341 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012725 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004887 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015257 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.020122 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006395 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008358 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009267 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013371 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006883 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010527 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004933 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016622 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013946 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004933 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016622 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013946 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005348 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005348 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005521 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006418 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005844 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005521 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006418 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.004873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4000 % Double Excitation Contribution (+/-): 0.3559 % / 1.2441 % ||T1||/||T2|| : 7.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.697723 | | 3 2 | 1 1 | 17 | | 0.697723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006211 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006338 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006282 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006338 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006282 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005481 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009741 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009884 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017038 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.014060 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006338 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006282 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006338 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006282 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005786 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006062 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005608 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006062 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010506 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013742 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005117 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007384 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006182 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005481 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009741 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017038 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009884 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.014060 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010506 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013742 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006182 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005117 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007384 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006871 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005092 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022349 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008811 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010821 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019660 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005881 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006133 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011846 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011157 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005693 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016345 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024673 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009983 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010556 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005693 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010369 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012746 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015245 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020269 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006380 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008382 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009247 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013464 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006944 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005693 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006871 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005092 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019660 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006133 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011157 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005881 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016345 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024673 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009983 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010556 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005693 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022349 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008811 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010821 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010369 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012746 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.015245 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020269 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006380 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008382 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013464 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006944 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011846 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016836 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014464 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016836 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014464 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005422 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005422 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006395 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006786 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007361 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006395 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006786 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.005060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2058 % Double Excitation Contribution (+/-): 0.3391 % / 1.4551 % ||T1||/||T2|| : 7.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.983975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029239 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.034510 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.032383 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.034510 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.032383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 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= 0.981119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784446 21.345848 2 0.797578 21.703212 3 0.981116 26.697524 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.868573073934584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5158 % Double Excitation Contribution (+/-): 0.3411 % / 1.1430 % ||T1||/||T2|| : 8.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695981 | | 3 2 | 1 1 | 17 | | 0.695981 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006168 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006131 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006853 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006505 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005010 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009143 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009501 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015753 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013062 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006505 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006853 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006168 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006131 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006823 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007838 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006823 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009814 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013037 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006966 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006092 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005010 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009143 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015753 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009501 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013062 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009814 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013037 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006092 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006966 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006757 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005096 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019834 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008612 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010540 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018177 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005683 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006301 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010527 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011030 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016304 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024358 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010135 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010570 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005637 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010341 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012725 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004887 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015257 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020122 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006395 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008358 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009267 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013371 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006883 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006757 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005096 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018177 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006301 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.011030 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005683 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016304 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024358 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010135 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010570 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005637 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019834 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008612 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010540 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010341 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012725 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004887 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015257 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.020122 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006395 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008358 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009267 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013371 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006883 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010527 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004933 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016622 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013946 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004933 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016622 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013946 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005348 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005348 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005521 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006418 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005844 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005521 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006418 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.004873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4000 % Double Excitation Contribution (+/-): 0.3559 % / 1.2441 % ||T1||/||T2|| : 7.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.697723 | | 3 2 | 1 1 | 17 | | 0.697723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006211 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006338 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006282 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006338 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006282 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005481 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009741 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009884 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017038 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.014060 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006338 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006282 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006338 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006282 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005786 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006062 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005608 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006062 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010506 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013742 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005117 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007384 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006182 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005481 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009741 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017038 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009884 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.014060 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010506 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013742 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006182 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005117 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007384 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006871 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005092 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022349 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008811 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010821 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019660 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005881 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006133 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011846 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011157 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005693 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016345 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024673 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009983 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010556 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005693 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010369 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012746 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015245 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020269 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006380 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008382 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009247 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013464 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006944 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005693 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006871 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005092 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019660 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006133 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011157 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005881 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016345 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024673 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009983 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010556 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005693 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022349 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008811 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010821 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010369 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012746 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.015245 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020269 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006380 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008382 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013464 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006944 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011846 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016836 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014464 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016836 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014464 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005422 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005422 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006395 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006786 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007361 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006395 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006786 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.005060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2058 % Double Excitation Contribution (+/-): 0.3391 % / 1.4551 % ||T1||/||T2|| : 7.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.983975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029239 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.034510 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.032383 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.034510 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.032383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 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= 0.797578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784655 21.351541 2 0.797820 21.709780 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= 0.797820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784655 21.351547 2 0.797820 21.709786 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.051869075363584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5409 % Double Excitation Contribution (+/-): 0.3349 % / 1.1242 % ||T1||/||T2|| : 8.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696065 | | 3 2 | 1 1 | 17 | | 0.696065 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006143 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006126 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007245 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006846 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006471 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004981 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009111 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009476 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015513 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012927 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007245 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006471 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006846 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006143 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006126 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006779 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007777 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006779 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009658 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.012886 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006907 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006010 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004981 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009111 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015513 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009476 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012927 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009658 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012886 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006010 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006907 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006740 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005086 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019602 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008582 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010500 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017958 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005657 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006278 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010481 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010987 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016042 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024022 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009979 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010426 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005602 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010295 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012674 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004877 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015013 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.019865 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006334 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008301 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009212 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013305 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006873 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006740 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005086 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017958 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006278 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010987 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005657 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016042 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024022 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009979 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010426 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005602 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019602 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008582 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010500 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010295 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012674 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004877 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015013 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019865 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006334 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008301 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009212 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013305 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006873 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010481 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004923 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016376 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013801 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004923 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016376 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013801 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005330 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005330 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005485 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006382 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005824 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005485 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006382 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.004832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4276 % Double Excitation Contribution (+/-): 0.3494 % / 1.2230 % ||T1||/||T2|| : 7.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.697822 | | 3 2 | 1 1 | 17 | | 0.697822 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006204 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006313 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006278 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006313 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006277 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005451 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009705 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009857 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016783 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013918 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006313 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006277 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006313 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006278 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005731 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006045 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005576 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006045 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010347 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013566 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005086 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007315 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006097 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005451 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009705 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.016783 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009857 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.013918 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010347 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013566 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006097 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005086 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007315 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006854 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005081 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022100 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008779 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010778 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019427 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005855 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006109 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011796 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011115 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005653 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016071 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024330 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009821 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010404 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005654 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010322 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012694 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014992 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020004 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006315 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008324 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009190 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013397 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006933 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005653 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006854 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005081 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019427 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006109 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011115 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005855 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016071 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024330 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009821 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010404 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005654 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022100 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008779 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010778 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010322 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012694 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.014992 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020004 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006315 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008324 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009190 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013397 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006933 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011796 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016567 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014300 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016567 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014300 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005401 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005401 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006352 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006743 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007333 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006352 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006743 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.005016 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784669 21.351941 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.065019652256424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.3345 % / 1.1231 % ||T1||/||T2|| : 8.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696069 | | 3 2 | 1 1 | 17 | | 0.696069 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006141 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006125 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007242 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006846 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006468 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004978 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009108 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009475 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015502 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012921 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007242 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006468 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006846 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006141 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006125 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006774 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007772 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006774 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009650 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.012877 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006904 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006006 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004978 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009108 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015502 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009475 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012921 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009650 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012877 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006006 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006904 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006736 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005084 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019586 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008580 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010497 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017944 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005652 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006276 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010472 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010983 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016030 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024007 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009971 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010419 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005600 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010291 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012670 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004876 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015003 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.019854 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006330 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008297 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009208 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013301 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006872 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006736 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005084 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017944 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006276 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010983 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005652 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016030 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024007 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009971 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010419 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005600 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019586 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008580 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010497 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010291 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012670 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004876 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015003 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019854 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006330 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008297 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009208 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013301 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006872 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010472 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004923 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016362 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013793 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004923 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016362 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013793 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005330 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005330 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005482 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006378 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005823 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005482 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006378 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004829 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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= 0.742709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6124288190 16.6650358961 2 0.6431823721 17.5018826435 3 0.7413902313 20.1742544324 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.237260246328844 @@ 5 2 -108.206506693298437 @@ 5 3 -108.108298834104133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2414 % Double Excitation Contribution : 5.7586 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.548591 | | 5 1 | 1 2 | 29 | | 0.753767 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070113 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080912 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063115 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5132 % Double Excitation Contribution : 7.4868 % ||T1||/||T2|| : 3.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.736021 | | 1 5 | 2 1 | 90 | | -0.246840 | | 5 1 | 1 2 | 29 | | -0.540631 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.062079 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063427 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063427 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.062079 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.095589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192368 Printed all double excitations greater than 0.054724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2052 % Double Excitation Contribution : 6.7948 % ||T1||/||T2|| : 3.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.914127 | | 5 1 | 1 2 | 29 | | -0.195286 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.065868 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.072699 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.072699 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.065868 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.078383 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.056999 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.071020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193086 Printed all double excitations greater than 0.052134 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= 0.741390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612429 16.665035 2 0.643182 17.501865 3 0.741389 20.174233 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.108299616502279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2414 % Double Excitation Contribution : 5.7586 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.548582 | | 5 1 | 1 2 | 29 | | 0.753774 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070114 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080912 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063115 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5132 % Double Excitation Contribution : 7.4868 % ||T1||/||T2|| : 3.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.736029 | | 1 5 | 2 1 | 90 | | -0.246836 | | 5 1 | 1 2 | 29 | | -0.540621 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.062079 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063427 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063427 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.062079 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.095590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192368 Printed all double excitations greater than 0.054724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2052 % Double Excitation Contribution : 6.7948 % ||T1||/||T2|| : 3.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.914128 | | 5 1 | 1 2 | 29 | | -0.195282 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.065868 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.072699 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.072699 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.065868 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.078383 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.056999 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.071020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193086 Printed all double excitations greater than 0.052134 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= 0.643182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612481 16.666460 2 0.643235 17.503311 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.206454192834940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2795 % Double Excitation Contribution : 5.7205 % ||T1||/||T2|| : 4.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.548576 | | 5 1 | 1 2 | 29 | | 0.754081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069783 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080482 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062881 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5805 % Double Excitation Contribution : 7.4195 % ||T1||/||T2|| : 3.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.736469 | | 1 5 | 2 1 | 90 | | -0.246940 | | 5 1 | 1 2 | 29 | | -0.540659 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.061869 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063053 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063053 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.061869 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.094846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054478 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612497 16.666885 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.237192309235724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2916 % Double Excitation Contribution : 5.7084 % ||T1||/||T2|| : 4.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.548617 | | 5 1 | 1 2 | 29 | | 0.754149 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069684 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080341 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062823 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047785 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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= 0.641581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5734315584 15.6038664533 2 0.6111945000 16.6314483678 3 0.6399858568 17.4149010386 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.276257506985687 @@ 5 2 -108.238494565319812 @@ 5 3 -108.209703208559034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9500 % Double Excitation Contribution (+/-): 0.2132 % / 0.8368 % ||T1||/||T2|| : 9.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.642974 | | 5 1 | 1 2 | 29 | | 0.648654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004621 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012483 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008950 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007941 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010259 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009301 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004893 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005968 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007761 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018130 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004973 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013331 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015434 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009111 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015434 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009111 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004921 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007628 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013188 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016712 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006285 | | 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004393 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004983 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006153 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006632 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017351 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006047 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004733 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009119 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014055 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004983 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009119 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014055 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006153 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006632 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017351 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006047 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004733 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013188 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016712 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006285 | | 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004393 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013110 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008193 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013110 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008193 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008063 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005701 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009388 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004603 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006579 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007126 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004325 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009964 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010166 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004491 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006510 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004366 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006335 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005195 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012566 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009409 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006987 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010870 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007188 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009429 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014648 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004976 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007736 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004845 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008200 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005431 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005119 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008672 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004845 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012566 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009409 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005195 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014648 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004976 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007736 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006987 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010870 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007188 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009429 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008200 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005431 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004845 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005119 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008672 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.004099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0915 % Double Excitation Contribution (+/-): 0.2188 % / 0.6897 % ||T1||/||T2|| : 10.4438 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 | | 0.327146 | | 6 2 | 1 1 | 57 | | -0.590477 | | 6 2 | 2 1 | 58 | | -0.278868 | | 7 3 | 1 1 | 73 | | -0.590477 | | 7 3 | 2 1 | 74 | | -0.278868 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007414 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004668 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004992 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005653 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004493 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011651 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007287 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005609 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005609 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004355 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011847 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008002 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009180 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006779 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017117 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007058 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004550 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006244 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004083 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003947 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006760 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007676 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006605 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006903 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005494 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005517 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004653 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004083 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006760 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007676 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006605 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006903 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005494 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005517 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004653 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003947 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008507 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009180 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007609 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006779 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011847 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008002 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017117 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007058 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004550 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006244 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004560 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003843 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004233 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007524 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007524 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006123 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007180 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006028 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007180 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006027 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004233 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005405 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004576 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006295 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006940 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006361 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006123 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011446 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007540 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010618 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008591 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004905 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005621 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006476 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005331 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007321 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005224 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004212 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004726 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003842 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007319 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004728 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005398 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007180 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006027 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004233 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006940 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007524 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006361 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006123 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004233 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005405 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007180 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006028 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004576 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006295 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007524 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006123 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007319 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004728 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008591 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004905 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005399 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005621 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006476 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005331 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007321 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005224 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004212 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004726 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003842 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011446 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007540 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010618 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008507 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007609 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.003813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8181 % Double Excitation Contribution (+/-): 0.4426 % / 1.7393 % ||T1||/||T2|| : 6.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.715797 | | 1 5 | 2 1 | 90 | | -0.300063 | | 5 1 | 1 2 | 29 | | -0.585305 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.031110 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.029700 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.034703 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.034703 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.029700 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029543 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= 0.639986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573430 15.603822 2 0.611194 16.631439 3 0.639981 17.414775 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.209707840527855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9500 % Double Excitation Contribution (+/-): 0.2132 % / 0.8368 % ||T1||/||T2|| : 9.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.642974 | | 5 1 | 1 2 | 29 | | 0.648664 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004621 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012483 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008950 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007941 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010259 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009301 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004893 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005968 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007761 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018130 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004973 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013331 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015434 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009111 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015434 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009111 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004921 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007628 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013189 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016712 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006286 | | 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004393 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004983 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006153 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006632 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017351 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006047 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004733 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009119 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014055 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004983 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009119 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014055 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006153 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006632 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017351 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006047 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004733 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013189 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016712 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006286 | | 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004393 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013110 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008193 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013110 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008193 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008063 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005701 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009388 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004604 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006579 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007126 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004325 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009964 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010166 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004491 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006510 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004366 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006335 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005195 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012566 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009410 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006987 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010871 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007188 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009429 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014648 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004976 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007737 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004845 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008200 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005431 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005119 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008672 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004845 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012566 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009410 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005195 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014648 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004976 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007737 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006987 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010871 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007188 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009429 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008200 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005431 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004845 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005119 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008672 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.004099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0915 % Double Excitation Contribution (+/-): 0.2188 % / 0.6897 % ||T1||/||T2|| : 10.4437 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 | | 0.327161 | | 6 2 | 1 1 | 57 | | -0.590476 | | 6 2 | 2 1 | 58 | | -0.278867 | | 7 3 | 1 1 | 73 | | -0.590476 | | 7 3 | 2 1 | 74 | | -0.278867 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007415 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004669 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004992 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005653 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004494 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011652 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007287 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005610 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005610 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004355 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011847 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008002 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009180 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006779 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017118 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007058 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004550 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006245 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004083 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003948 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006761 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007675 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006605 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006903 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005494 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005517 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004653 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004083 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006761 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007675 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006605 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006903 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005494 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005517 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004653 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003948 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008507 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009180 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007609 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006779 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011847 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008002 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017118 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007058 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004550 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006245 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004561 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003843 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004233 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007524 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007524 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006123 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007180 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006028 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007180 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006027 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004233 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005405 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004576 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006295 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006940 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006361 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006123 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011446 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007540 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010618 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008592 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004906 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005621 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006476 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005331 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007321 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005224 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004212 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004726 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003842 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007319 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004728 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005398 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007180 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006027 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004233 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006940 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007524 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006361 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006123 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004233 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005405 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007180 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006028 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004576 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006295 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007524 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006123 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007319 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004728 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008592 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004906 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005399 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005621 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006476 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005331 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007321 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005224 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004212 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004726 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003842 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011446 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007540 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010618 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008507 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007609 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.003813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8181 % Double Excitation Contribution (+/-): 0.4426 % / 1.7393 % ||T1||/||T2|| : 6.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.715805 | | 1 5 | 2 1 | 90 | | -0.300061 | | 5 1 | 1 2 | 29 | | -0.585292 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.031110 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.029700 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.034704 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.034704 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.029700 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029543 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= 0.611194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573433 15.603908 2 0.611216 16.632026 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.238473343552727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9515 % Double Excitation Contribution (+/-): 0.2129 % / 0.8357 % ||T1||/||T2|| : 9.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.643001 | | 5 1 | 1 2 | 29 | | 0.648769 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004618 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012464 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008942 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007933 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010254 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009300 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004891 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005969 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007757 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018100 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004963 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013327 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015411 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009106 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015411 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009106 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004916 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007627 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013182 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016705 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006286 | | 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004394 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004981 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006152 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006631 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017340 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006045 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004732 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009109 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014047 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004981 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009109 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014047 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006152 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006631 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017340 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006045 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004732 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013182 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016705 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006286 | | 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004394 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013096 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008190 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013096 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008190 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008056 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005699 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009385 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004598 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006576 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007125 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004324 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009951 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010162 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004489 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006505 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004362 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006332 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005189 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012557 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009406 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006979 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010865 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007186 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009428 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014625 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004972 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007732 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004841 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008192 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005427 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005118 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008662 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004841 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012557 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009406 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005189 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014625 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004972 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007732 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006979 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010865 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007186 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009428 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008192 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005427 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004841 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005118 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008662 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.004096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0926 % Double Excitation Contribution (+/-): 0.2184 % / 0.6889 % ||T1||/||T2|| : 10.4502 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 | | 0.327240 | | 6 2 | 1 1 | 57 | | -0.590469 | | 6 2 | 2 1 | 58 | | -0.278842 | | 7 3 | 1 1 | 73 | | -0.590469 | | 7 3 | 2 1 | 74 | | -0.278842 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007404 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004665 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004987 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005651 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004493 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011629 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007283 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005599 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005599 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004354 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011832 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007998 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009168 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006775 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017098 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007054 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004549 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006243 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004080 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003942 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006746 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007668 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006593 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006895 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005490 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005513 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004652 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004080 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006746 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007668 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006593 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006895 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005490 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005513 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004652 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003942 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008492 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009168 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007604 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006775 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011832 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007998 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017098 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007054 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004549 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006243 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004551 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003840 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004232 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007519 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007519 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006120 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007177 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006027 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007177 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006026 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004232 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005404 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004573 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006293 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006936 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006358 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006120 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011438 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007535 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010613 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008578 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004903 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005617 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006473 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005329 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007317 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005223 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004211 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004725 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003841 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007316 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005394 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007177 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006026 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004232 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006936 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007519 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006358 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006120 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004232 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005404 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007177 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006027 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004573 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006293 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007519 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006120 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007316 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008578 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004903 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005395 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005617 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006473 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005329 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007317 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005223 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004211 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004725 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003841 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011438 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007535 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010613 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008492 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007604 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.003810 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573439 15.604080 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.276249645863331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9537 % Double Excitation Contribution (+/-): 0.2123 % / 0.8339 % ||T1||/||T2|| : 9.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.643006 | | 5 1 | 1 2 | 29 | | 0.648804 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004616 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012432 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008930 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007923 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010246 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009296 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004889 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005969 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007752 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005358 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018047 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004950 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013318 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015377 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009100 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015377 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009100 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004911 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007624 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005249 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013165 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016692 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006285 | | 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004394 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004979 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006150 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006628 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017326 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006044 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004731 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009095 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014030 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004979 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009095 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014030 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006150 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006628 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017326 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006044 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004731 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013165 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016692 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006285 | | 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004394 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013076 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008187 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013076 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008187 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008046 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005696 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009382 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004589 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006570 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007123 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004324 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009929 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010156 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004482 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006500 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004358 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006328 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005181 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012538 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009397 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006967 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010850 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007182 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009420 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014588 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004965 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007726 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004836 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008180 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005421 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005114 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008645 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004836 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012538 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009397 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005181 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014588 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004965 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007726 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006967 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010850 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007182 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009420 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008180 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005421 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004836 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005114 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008645 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.004091 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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= 0.807703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386775736 14.6581624212 2 0.6563640534 17.8605744376 3 0.8019395968 21.8218864822 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.311011491742462 @@ 6 2 -108.193325012007080 @@ 6 3 -108.047749468550720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8492 % Double Excitation Contribution : 6.1508 % ||T1||/||T2|| : 3.9061 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 | | 0.917306 | | 6 1 | 2 2 | 18 | | 0.279238 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098302 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051676 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064282 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072070 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059822 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7827 % Double Excitation Contribution : 6.2173 % ||T1||/||T2|| : 3.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.954788 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065771 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.069204 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066585 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070913 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.061209 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.076620 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5734 % Double Excitation Contribution : 5.4266 % ||T1||/||T2|| : 4.1746 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 | 33 | | 0.962528 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054921 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.075438 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.049738 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.049060 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.064756 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.046620 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046590 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= 0.801940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538677 14.658138 2 0.656362 17.860512 3 0.801942 21.821951 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.047747095379179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8492 % Double Excitation Contribution : 6.1508 % ||T1||/||T2|| : 3.9061 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 | | 0.917305 | | 6 1 | 2 2 | 18 | | 0.279238 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098302 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051676 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064282 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072070 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059822 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7827 % Double Excitation Contribution : 6.2173 % ||T1||/||T2|| : 3.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.954789 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065771 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.069204 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066585 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070913 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.061209 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.076620 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5734 % Double Excitation Contribution : 5.4266 % ||T1||/||T2|| : 4.1746 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 | 33 | | 0.962528 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054921 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.075438 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.049738 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.049060 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.064756 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.046620 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046590 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= 0.656362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538733 14.659665 2 0.656390 17.861288 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.193298793386063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9048 % Double Excitation Contribution : 6.0952 % ||T1||/||T2|| : 3.9251 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 | | 0.917602 | | 6 1 | 2 2 | 18 | | 0.279205 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097696 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051481 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063834 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071802 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059580 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8557 % Double Excitation Contribution : 6.1443 % ||T1||/||T2|| : 3.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.955176 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065470 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.068651 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066262 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070314 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.060648 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075793 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193758 Printed all double excitations greater than 0.049575 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538779 14.660915 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.310910343935987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9447 % Double Excitation Contribution : 6.0553 % ||T1||/||T2|| : 3.9389 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 | | 0.917808 | | 6 1 | 2 2 | 18 | | 0.279205 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097256 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051335 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063518 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071603 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059403 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.054968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193850 Printed all double excitations greater than 0.049215 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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= 0.800777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4885100809 13.2930355015 2 0.6504724856 17.7002567230 3 0.7956597636 21.6510035264 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.361178984480802 @@ 6 2 -108.199216579793784 @@ 6 3 -108.054029301816897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2633 % / 1.0604 % ||T1||/||T2|| : 8.6341 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 | | 0.918538 | | 6 1 | 2 2 | 18 | | 0.362915 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034015 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024943 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031348 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.024098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2025 % Double Excitation Contribution (+/-): 0.2815 % / 1.5160 % ||T1||/||T2|| : 7.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.975915 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033202 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035715 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033544 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035588 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2632 % Double Excitation Contribution (+/-): 0.4240 % / 1.3128 % ||T1||/||T2|| : 7.5217 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 | 33 | | 0.965596 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027543 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.028704 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030737 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.027536 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.033285 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026358 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= 0.795660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488505 13.292890 2 0.650461 17.699950 3 0.795652 21.650805 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.054036587125537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2633 % / 1.0604 % ||T1||/||T2|| : 8.6341 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 | | 0.918538 | | 6 1 | 2 2 | 18 | | 0.362914 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034015 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024943 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031348 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.024098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2025 % Double Excitation Contribution (+/-): 0.2815 % / 1.5160 % ||T1||/||T2|| : 7.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.975915 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033202 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035715 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033544 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035588 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2632 % Double Excitation Contribution (+/-): 0.4240 % / 1.3128 % ||T1||/||T2|| : 7.5217 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 | 33 | | 0.965596 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027543 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.028704 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030737 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.027536 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.033285 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026358 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= 0.650461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488570 13.294659 2 0.650474 17.700310 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.199214610174138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6868 % Double Excitation Contribution (+/-): 0.2613 % / 1.0519 % ||T1||/||T2|| : 8.6690 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 | | 0.918648 | | 6 1 | 2 2 | 18 | | 0.362769 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033813 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024860 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031237 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2230 % Double Excitation Contribution (+/-): 0.2784 % / 1.4986 % ||T1||/||T2|| : 7.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.976024 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033055 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035439 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033388 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035298 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026661 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488645 13.296711 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.361043905883477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6976 % Double Excitation Contribution (+/-): 0.2594 % / 1.0430 % ||T1||/||T2|| : 8.7053 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 | | 0.918743 | | 6 1 | 2 2 | 18 | | 0.362666 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033592 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024777 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031112 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022824 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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= 0.807703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386775736 14.6581624212 2 0.6563640534 17.8605744376 3 0.8019395968 21.8218864822 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.311011491742462 @@ 7 2 -108.193325012007222 @@ 7 3 -108.047749468550748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8492 % Double Excitation Contribution : 6.1508 % ||T1||/||T2|| : 3.9061 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 | | 0.917306 | | 7 1 | 2 2 | 18 | | 0.279238 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064282 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098302 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051676 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055643 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059822 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7827 % Double Excitation Contribution : 6.2173 % ||T1||/||T2|| : 3.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.954788 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066585 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.061209 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070913 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065771 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.069204 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.076620 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5734 % Double Excitation Contribution : 5.4266 % ||T1||/||T2|| : 4.1746 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 | 41 | | 0.962528 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.049060 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.064756 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.046620 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.049738 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054921 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062535 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.075438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046590 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= 0.801940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538677 14.658138 2 0.656362 17.860512 3 0.801942 21.821951 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.047747095379151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8492 % Double Excitation Contribution : 6.1508 % ||T1||/||T2|| : 3.9061 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 | | 0.917305 | | 7 1 | 2 2 | 18 | | 0.279238 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064282 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098302 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051676 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055643 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059822 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7827 % Double Excitation Contribution : 6.2173 % ||T1||/||T2|| : 3.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.954789 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066585 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.061209 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070913 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065771 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.069204 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.076620 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5734 % Double Excitation Contribution : 5.4266 % ||T1||/||T2|| : 4.1746 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 | 41 | | 0.962528 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.049060 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.064756 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.046620 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.049738 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054921 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062535 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.075438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046590 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= 0.656362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538733 14.659665 2 0.656390 17.861288 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.193298793386205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9048 % Double Excitation Contribution : 6.0952 % ||T1||/||T2|| : 3.9251 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 | | 0.917602 | | 7 1 | 2 2 | 18 | | 0.279205 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063834 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097696 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051481 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055247 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059580 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8557 % Double Excitation Contribution : 6.1443 % ||T1||/||T2|| : 3.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.955176 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066262 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.060648 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070314 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065470 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.068651 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075793 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193758 Printed all double excitations greater than 0.049575 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538779 14.660915 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.310910343935987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9447 % Double Excitation Contribution : 6.0553 % ||T1||/||T2|| : 3.9389 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 | | 0.917808 | | 7 1 | 2 2 | 18 | | 0.279205 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063518 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097256 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051335 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.054968 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059403 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193850 Printed all double excitations greater than 0.049215 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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= 0.800777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4885100809 13.2930355015 2 0.6504724856 17.7002567230 3 0.7956597636 21.6510035264 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.361178984480802 @@ 7 2 -108.199216579793926 @@ 7 3 -108.054029301816982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2633 % / 1.0604 % ||T1||/||T2|| : 8.6341 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 | | 0.918538 | | 7 1 | 2 2 | 18 | | 0.362915 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034015 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.024098 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031348 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2025 % Double Excitation Contribution (+/-): 0.2815 % / 1.5160 % ||T1||/||T2|| : 7.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.975915 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033544 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035588 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033202 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035715 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2632 % Double Excitation Contribution (+/-): 0.4240 % / 1.3128 % ||T1||/||T2|| : 7.5217 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 | 41 | | 0.965596 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030737 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.027536 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.033285 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027543 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031607 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.028704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026358 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= 0.795660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488505 13.292890 2 0.650461 17.699950 3 0.795652 21.650805 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.054036587125580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2633 % / 1.0604 % ||T1||/||T2|| : 8.6341 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 | | 0.918538 | | 7 1 | 2 2 | 18 | | 0.362914 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034015 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.024098 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031348 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2025 % Double Excitation Contribution (+/-): 0.2815 % / 1.5160 % ||T1||/||T2|| : 7.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.975915 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033544 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035588 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033202 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035715 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2632 % Double Excitation Contribution (+/-): 0.4240 % / 1.3128 % ||T1||/||T2|| : 7.5217 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 | 41 | | 0.965596 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030737 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.027536 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.033285 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027543 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031607 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.028704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026358 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= 0.650461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488570 13.294659 2 0.650474 17.700310 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.199214610174280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6868 % Double Excitation Contribution (+/-): 0.2613 % / 1.0519 % ||T1||/||T2|| : 8.6690 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 | | 0.918648 | | 7 1 | 2 2 | 18 | | 0.362769 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033813 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023919 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031237 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2230 % Double Excitation Contribution (+/-): 0.2784 % / 1.4986 % ||T1||/||T2|| : 7.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.976024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033388 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035298 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033055 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035439 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026661 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488645 13.296711 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.361043905883463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6976 % Double Excitation Contribution (+/-): 0.2594 % / 1.0430 % ||T1||/||T2|| : 8.7053 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 | | 0.918743 | | 7 1 | 2 2 | 18 | | 0.362666 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033592 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023758 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031112 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022824 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.014386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6731881722 18.3183820004 2 0.6786622634 18.4673395976 3 1.0128127129 27.5600358635 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.176500893129102 @@ 8 2 -108.171026801990692 @@ 8 3 -107.836876352467229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9818 % Double Excitation Contribution : 3.0182 % ||T1||/||T2|| : 5.6685 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 | 33 | | 0.646562 | | 6 3 | 2 1 | 34 | | 0.253875 | | 7 2 | 1 1 | 17 | | -0.646562 | | 7 2 | 2 1 | 18 | | -0.253875 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008338 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008423 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012317 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009018 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009916 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012725 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009018 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010017 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007300 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009018 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010017 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007300 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009916 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008338 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008423 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012317 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012725 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009018 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006983 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015536 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013295 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008093 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017325 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009864 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012937 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015536 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013297 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008094 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012788 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009553 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014588 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007076 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017324 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009863 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016313 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010383 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016310 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010380 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010064 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007326 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007323 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008688 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007258 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006983 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008094 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017325 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017324 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009863 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012937 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015536 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013297 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012788 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015536 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013295 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009553 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014588 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008093 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007076 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009864 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016310 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010380 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007326 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016313 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010383 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007323 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010064 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008688 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007258 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008338 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008424 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011807 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009018 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010428 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.021406 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011188 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011660 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.019297 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018316 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012317 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012642 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014028 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009018 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007172 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020022 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016967 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010020 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011203 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007261 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007874 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006971 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010664 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007298 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028412 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017030 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008338 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008424 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011660 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009018 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007172 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028412 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017030 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011807 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.019297 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018316 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012317 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012642 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014028 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009018 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010428 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020022 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016967 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010020 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011203 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007261 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007874 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006971 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010664 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007298 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021406 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.006949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6553 % Double Excitation Contribution : 4.3447 % ||T1||/||T2|| : 4.6922 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 | 33 | | 0.648959 | | 6 3 | 2 1 | 34 | | 0.235138 | | 7 2 | 1 1 | 17 | | 0.648959 | | 7 2 | 2 1 | 18 | | 0.235138 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.062165 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.062165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0398 % Double Excitation Contribution : 6.9602 % ||T1||/||T2|| : 3.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.917841 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.066388 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.060956 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.060956 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.056455 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.066388 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.062356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052764 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673189 18.318416 2 0.678665 18.467402 3 1.012813 27.560046 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.836875968761177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9818 % Double Excitation Contribution : 3.0182 % ||T1||/||T2|| : 5.6685 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 | 33 | | 0.646562 | | 6 3 | 2 1 | 34 | | 0.253875 | | 7 2 | 1 1 | 17 | | -0.646562 | | 7 2 | 2 1 | 18 | | -0.253875 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008338 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008423 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012317 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009018 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009916 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012725 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009018 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010017 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007300 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009018 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010017 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007300 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009916 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008338 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008423 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012317 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012725 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009018 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006983 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015536 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013295 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008093 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017325 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009864 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012937 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015536 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013297 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008094 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012788 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009553 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014588 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007076 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017324 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009863 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016313 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010383 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016310 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010380 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010064 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007326 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007323 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008688 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007258 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006983 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008094 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017325 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017324 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009863 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012937 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015536 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013297 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012788 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015536 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013295 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009553 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014588 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008093 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007076 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009864 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016310 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010380 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007326 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016313 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010383 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007323 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010064 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008688 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007258 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008338 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008424 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011807 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009018 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010428 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.021406 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011188 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011660 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.019297 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018316 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012317 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012642 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014028 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009018 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007172 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020022 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016967 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010020 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011203 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007261 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007874 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006971 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010664 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007298 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028412 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017030 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008338 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008424 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011660 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009018 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007172 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028412 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017030 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011807 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.019297 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018316 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012317 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012642 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014028 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009018 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010428 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020022 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016967 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010020 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011203 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007261 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007874 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006971 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010664 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007298 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021406 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.006949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6553 % Double Excitation Contribution : 4.3447 % ||T1||/||T2|| : 4.6922 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 | 33 | | 0.648959 | | 6 3 | 2 1 | 34 | | 0.235138 | | 7 2 | 1 1 | 17 | | 0.648959 | | 7 2 | 2 1 | 18 | | 0.235138 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.062165 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.062165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0398 % Double Excitation Contribution : 6.9602 % ||T1||/||T2|| : 3.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.917841 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.066388 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.060956 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.060956 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.056455 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.066388 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.062356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052764 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= 0.678665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673586 18.329209 2 0.679245 18.483197 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= 0.679245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673586 18.329197 2 0.679244 18.483177 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.170444773521027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0246 % Double Excitation Contribution : 2.9754 % ||T1||/||T2|| : 5.7104 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 | 33 | | 0.646727 | | 6 3 | 2 1 | 34 | | 0.253869 | | 7 2 | 1 1 | 17 | | -0.646727 | | 7 2 | 2 1 | 18 | | -0.253869 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008299 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008410 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012204 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009007 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009879 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012648 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009007 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009964 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007285 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009007 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009964 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007285 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009879 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008299 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008410 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012204 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012648 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009007 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006972 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015456 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013280 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008075 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017171 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009811 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012718 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015456 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013282 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008075 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012606 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009469 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014516 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007011 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017170 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009811 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016214 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010345 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016210 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010342 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010045 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007317 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010041 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007314 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008635 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007252 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006972 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008075 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017171 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017170 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009811 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012718 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015456 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013282 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012606 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015456 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013280 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009469 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014516 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008075 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007011 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009811 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016210 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010342 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007317 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016214 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010345 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010041 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007314 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010045 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008635 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007252 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008299 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008411 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011722 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009007 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010435 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020918 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011128 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011560 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.018801 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.017887 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012205 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012519 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.013933 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009007 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007188 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019544 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016822 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009967 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011064 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007183 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007847 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006964 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010641 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007282 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.027876 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016932 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008299 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008411 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011560 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009007 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007188 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.027876 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016932 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011722 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.018801 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.017887 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012205 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012519 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013933 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009007 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010435 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019544 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016822 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009967 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011064 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007183 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007847 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006964 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010641 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007282 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020918 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.006900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7502 % Double Excitation Contribution : 4.2498 % ||T1||/||T2|| : 4.7466 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 | 33 | | 0.649320 | | 6 3 | 2 1 | 34 | | 0.235150 | | 7 2 | 1 1 | 17 | | 0.649320 | | 7 2 | 2 1 | 18 | | 0.235150 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.060682 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041230 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673590 18.329315 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.176099115307281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0246 % Double Excitation Contribution : 2.9754 % ||T1||/||T2|| : 5.7104 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 | 33 | | 0.646727 | | 6 3 | 2 1 | 34 | | 0.253869 | | 7 2 | 1 1 | 17 | | -0.646727 | | 7 2 | 2 1 | 18 | | -0.253869 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008299 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008410 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012204 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009007 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009879 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012648 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009007 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009964 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007285 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009007 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009964 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007285 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009879 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008299 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008410 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012204 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012648 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009007 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006972 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015456 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013280 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008075 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017171 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009811 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012718 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015456 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013282 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008075 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012606 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009469 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014516 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007011 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017170 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009811 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016214 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010345 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016210 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010342 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010045 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007317 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010041 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007314 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008635 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007252 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006972 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008075 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017171 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017170 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009811 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012718 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015456 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013282 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012606 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015456 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013280 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009469 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014516 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008075 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007011 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009811 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016210 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010342 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007317 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016214 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010345 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010041 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007314 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010045 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008635 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007252 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008299 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008411 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011722 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009007 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010435 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020918 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011128 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011560 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.018801 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.017887 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012205 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012519 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.013933 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009007 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007188 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019544 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016822 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009967 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011064 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007183 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007847 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006964 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010641 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007282 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.027876 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016932 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008299 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008411 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011560 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009007 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007188 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.027876 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016932 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011722 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.018801 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.017887 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012205 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012519 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013933 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009007 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010435 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019544 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016822 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009967 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011064 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007183 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007847 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006964 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010641 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007282 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020918 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.006900 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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= 0.998445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6422509991 17.4765386960 2 0.6681805023 18.1821163710 3 0.9879846098 26.8844288103 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.207438066257595 @@ 8 2 -108.181508563020799 @@ 8 3 -107.861704455585340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1926 % Double Excitation Contribution (+/-): 0.1700 % / 0.6374 % ||T1||/||T2|| : 11.0839 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 | 33 | | 0.639200 | | 6 3 | 2 1 | 34 | | 0.284445 | | 7 2 | 1 1 | 17 | | 0.639200 | | 7 2 | 2 1 | 18 | | 0.284445 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004100 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003724 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004299 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003677 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004100 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003724 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008300 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004299 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007244 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007747 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006676 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004364 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003833 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004971 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004798 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005269 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006185 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004886 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007121 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008232 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004832 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006329 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005317 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005029 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006439 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006004 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004677 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004309 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007718 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004939 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004925 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003708 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003973 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008232 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004832 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004971 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004798 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005269 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006185 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007747 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006676 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004886 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007121 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004364 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003833 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007718 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004939 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003708 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006439 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006004 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004677 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004309 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004925 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006329 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005317 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005029 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003973 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003616 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004292 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004495 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004195 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006203 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004421 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010111 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005419 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005537 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007812 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008611 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005471 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008589 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006136 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003742 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006077 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005596 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006508 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004582 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009134 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007970 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005119 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003739 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005521 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003791 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005164 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003636 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013874 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007051 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003616 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004292 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004495 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004195 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007244 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005537 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004582 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013874 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007051 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006203 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007812 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008611 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005471 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008589 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006136 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003742 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006077 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005596 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006508 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004421 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009134 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007970 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005119 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003739 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005521 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003791 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005164 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003636 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008300 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010111 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005419 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.003594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6689 % Double Excitation Contribution (+/-): 0.2111 % / 1.1200 % ||T1||/||T2|| : 8.6096 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 | 33 | | -0.650829 | | 6 3 | 2 1 | 34 | | -0.259223 | | 7 2 | 1 1 | 17 | | 0.650829 | | 7 2 | 2 1 | 18 | | 0.259223 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032096 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7892 % Double Excitation Contribution (+/-): 0.3918 % / 11.8191 % ||T1||/||T2|| : 2.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.901124 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.091599 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.190156 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.075245 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.091599 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.190156 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.075245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.187392 Printed all double excitations greater than 0.069888 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= 0.987985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642251 17.476546 2 0.668199 18.182621 3 0.988064 26.886579 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.861625436409057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1926 % Double Excitation Contribution (+/-): 0.1700 % / 0.6374 % ||T1||/||T2|| : 11.0841 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 | 33 | | 0.639199 | | 6 3 | 2 1 | 34 | | 0.284446 | | 7 2 | 1 1 | 17 | | 0.639199 | | 7 2 | 2 1 | 18 | | 0.284446 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004100 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003724 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004299 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003677 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004100 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003724 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008300 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004299 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007244 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007746 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006676 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004364 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003833 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004971 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004798 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005269 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006185 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004885 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007122 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008231 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004831 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006328 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005317 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005029 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006438 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006004 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004677 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004309 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007718 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004939 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004925 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003708 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003973 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008231 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004831 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004971 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004798 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005269 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006185 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007746 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006676 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004885 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007122 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004364 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003833 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007718 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004939 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003708 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006438 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006004 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004677 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004309 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004925 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006328 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005317 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005029 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003973 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003616 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004292 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004495 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004195 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006203 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004421 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010110 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005419 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005537 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007812 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008611 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005471 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008589 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006136 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003742 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006077 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005596 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006508 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004582 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009133 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007970 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005119 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003738 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005520 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003791 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005165 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003636 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013873 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007051 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003616 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004292 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004495 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004195 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007244 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005537 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004582 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013873 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007051 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006203 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007812 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008611 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005471 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008589 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006136 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003742 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006077 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005596 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006508 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004421 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009133 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007970 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005119 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003738 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005520 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003791 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005165 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003636 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008300 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010110 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005419 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.003594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6697 % Double Excitation Contribution (+/-): 0.2110 % / 1.1193 % ||T1||/||T2|| : 8.6124 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 | 33 | | -0.650837 | | 6 3 | 2 1 | 34 | | -0.259211 | | 7 2 | 1 1 | 17 | | 0.650837 | | 7 2 | 2 1 | 18 | | 0.259211 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032075 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9018 % Double Excitation Contribution (+/-): 0.3901 % / 11.7081 % ||T1||/||T2|| : 2.6955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.901695 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.091176 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.189098 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.074841 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.091176 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.189098 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.074841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.187512 Printed all double excitations greater than 0.069565 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= 0.668199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642530 17.484134 2 0.668775 18.198296 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= 0.668775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642530 17.484133 2 0.668775 18.198290 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.180914205331916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2050 % Double Excitation Contribution (+/-): 0.1666 % / 0.6284 % ||T1||/||T2|| : 11.1708 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 | 33 | | 0.639244 | | 6 3 | 2 1 | 34 | | 0.284414 | | 7 2 | 1 1 | 17 | | 0.639244 | | 7 2 | 2 1 | 18 | | 0.284414 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004085 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003713 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004273 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003660 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004085 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003713 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008110 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004273 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007194 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007703 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006666 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004349 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003798 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004883 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004769 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005261 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006102 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004846 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007086 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008152 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004800 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006154 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005243 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004984 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006380 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005960 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004654 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004294 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007665 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004915 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004914 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003702 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003949 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008152 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004800 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004883 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004769 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005261 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006102 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007703 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006666 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004846 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007086 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004349 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003798 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007665 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004915 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003702 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006380 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005960 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004654 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004294 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004914 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006154 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005243 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004984 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003949 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003595 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004270 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004476 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004188 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006163 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004425 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009895 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005387 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005497 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007583 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008407 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005322 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008401 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006076 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003702 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006022 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005555 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006469 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004576 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.008931 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007907 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005087 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003683 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005453 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003779 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005154 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003628 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013628 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007010 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003595 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004270 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004476 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004188 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007194 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005497 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004576 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013628 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007010 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006163 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007583 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008407 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005322 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008401 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006076 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003702 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006022 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005555 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006469 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004425 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.008931 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007907 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005087 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003683 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005453 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003779 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005154 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003628 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008110 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009895 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005387 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.003567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6989 % Double Excitation Contribution (+/-): 0.2069 % / 1.0942 % ||T1||/||T2|| : 8.7098 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 | 33 | | -0.650967 | | 6 3 | 2 1 | 34 | | -0.259164 | | 7 2 | 1 1 | 17 | | 0.650967 | | 7 2 | 2 1 | 18 | | 0.259164 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031308 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022813 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642552 17.484727 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.207137135402760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2057 % Double Excitation Contribution (+/-): 0.1664 % / 0.6278 % ||T1||/||T2|| : 11.1761 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 | 33 | | 0.639249 | | 6 3 | 2 1 | 34 | | 0.284407 | | 7 2 | 1 1 | 17 | | 0.639249 | | 7 2 | 2 1 | 18 | | 0.284407 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004084 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003713 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004270 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003658 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004084 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003713 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008099 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004270 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007188 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007700 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006666 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004349 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003796 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004880 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004766 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005261 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006099 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004844 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007084 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008149 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004800 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006148 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005242 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004983 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006376 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005958 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004654 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004294 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007662 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004915 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004913 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003701 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003948 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008149 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004800 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004880 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004766 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005261 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006099 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007700 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006666 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004844 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007084 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004349 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003796 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007662 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004915 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003701 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006376 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005958 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004654 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004294 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004913 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006148 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005242 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004983 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003948 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003593 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004269 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004472 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004187 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006160 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004426 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009882 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005383 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005493 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007574 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008396 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005316 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008392 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006075 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003699 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006019 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005552 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006466 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004575 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.008921 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007903 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005085 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003678 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005446 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003777 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005153 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003628 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013614 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007007 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003593 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004269 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004472 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004187 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007188 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005493 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004575 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013614 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007007 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006160 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007574 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008396 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005316 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008392 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006075 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003699 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006019 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005552 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006466 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004426 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.008921 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007903 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005085 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003678 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005446 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003777 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005153 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003628 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008099 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009882 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005383 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003565 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4845740250 Total MP2 energy: -108.8294116928 Total CC2 energy: -108.8311680889 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6327393 | 17.21771 | 138870.227 | 95.66 | | ^1Ag | 2 | 0.6582617 | 17.91221 | 144471.734 | 96.31 | | ^1Ag | 3 | 0.7224608 | 19.65916 | 158561.824 | 95.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5732749 | 15.59960 | 125819.298 | 99.14 | | ^3Ag | 2 | 0.6377906 | 17.35517 | 139978.862 | 98.54 | | ^3Ag | 3 | 0.7128115 | 19.39659 | 156444.036 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5995049 | 16.31336 | 131576.109 | 96.05 | | ^1B3u | 2 | 0.6362593 | 17.31350 | 139642.766 | 95.88 | | ^1B3u | 3 | 0.7785269 | 21.18479 | 170866.894 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5106367 | 13.89513 | 112071.794 | 99.12 | | ^3B3u | 2 | 0.6258039 | 17.02899 | 137348.069 | 98.72 | | ^3B3u | 3 | 0.7687839 | 20.91967 | 168728.555 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5995049 | 16.31336 | 131576.109 | 96.05 | | ^1B2u | 2 | 0.6362593 | 17.31350 | 139642.766 | 95.88 | | ^1B2u | 3 | 0.7785269 | 21.18479 | 170866.894 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5106367 | 13.89513 | 112071.794 | 99.12 | | ^3B2u | 2 | 0.6258039 | 17.02899 | 137348.069 | 98.72 | | ^3B2u | 3 | 0.7687839 | 20.91967 | 168728.555 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8021394 | 21.82732 | 176049.258 | 96.93 | | ^1B1g | 2 | 0.8066058 | 21.94886 | 177029.507 | 97.00 | | ^1B1g | 3 | 1.0018538 | 27.26183 | 219881.495 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7939089 | 21.60336 | 174242.857 | 99.04 | | ^3B1g | 2 | 0.8075925 | 21.97571 | 177246.056 | 98.96 | | ^3B1g | 3 | 0.9876454 | 26.87520 | 216763.115 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6155336 | 16.74952 | 135094.005 | 96.17 | | ^1B1u | 2 | 0.6420192 | 17.47023 | 140906.928 | 95.09 | | ^1B1u | 3 | 0.7398207 | 20.13154 | 162371.871 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5765861 | 15.68971 | 126546.017 | 99.27 | | ^3B1u | 2 | 0.6181673 | 16.82119 | 135672.046 | 99.34 | | ^3B1u | 3 | 0.6385406 | 17.37557 | 140143.470 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5423819 | 14.75896 | 119039.056 | 96.20 | | ^1B2g | 2 | 0.6574280 | 17.88953 | 144288.764 | 96.07 | | ^1B2g | 3 | 0.8090038 | 22.01411 | 177555.811 | 96.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4915738 | 13.37640 | 107887.973 | 99.09 | | ^3B2g | 2 | 0.6525640 | 17.75717 | 143221.247 | 98.81 | | ^3B2g | 3 | 0.8019542 | 21.82228 | 176008.596 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5423819 | 14.75896 | 119039.056 | 96.20 | | ^1B3g | 2 | 0.6574280 | 17.88953 | 144288.764 | 96.07 | | ^1B3g | 3 | 0.8090038 | 22.01411 | 177555.811 | 96.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4915738 | 13.37640 | 107887.973 | 99.09 | | ^3B3g | 2 | 0.6525640 | 17.75717 | 143221.247 | 98.81 | | ^3B3g | 3 | 0.8019542 | 21.82228 | 176008.596 | 98.76 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6805528 | 18.51878 | 149364.064 | 97.92 | | ^1Au | 2 | 0.6900357 | 18.77683 | 151445.328 | 97.62 | | ^1Au | 3 | 1.0202439 | 27.76225 | 223917.642 | 96.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6488075 | 17.65495 | 142396.792 | 99.42 | | ^3Au | 2 | 0.6807449 | 18.52401 | 149406.242 | 99.24 | | ^3Au | 3 | 1.0070053 | 27.40201 | 221012.109 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1984287727 2 ^1Ag -108.1729064286 3 ^1Ag -108.1087072526 1 ^3Ag -108.2578931799 2 ^3Ag -108.1933774615 3 ^3Ag -108.1183566066 1 ^1B3u -108.2316632217 2 ^1B3u -108.1949088261 3 ^1B3u -108.0526412288 1 ^3B3u -108.3205314203 2 ^3B3u -108.2053642353 3 ^3B3u -108.0623842172 1 ^1B2u -108.2316632217 2 ^1B2u -108.1949088261 3 ^1B2u -108.0526412288 1 ^3B2u -108.3205314203 2 ^3B2u -108.2053642353 3 ^3B2u -108.0623842172 1 ^1B1g -108.0290286408 2 ^1B1g -108.0245622980 3 ^1B1g -107.8293142719 1 ^3B1g -108.0372592092 2 ^3B1g -108.0235756289 3 ^3B1g -107.8435226588 1 ^1B1u -108.2156345039 2 ^1B1u -108.1891488815 3 ^1B1u -108.0913474027 1 ^3B1u -108.2545820054 2 ^3B1u -108.2130007574 3 ^3B1u -108.1926274512 1 ^1B2g -108.2887862358 2 ^1B2g -108.1737401016 3 ^1B2g -108.0221642821 1 ^3B2g -108.3395943114 2 ^3B2g -108.1786040680 3 ^3B2g -108.0292139106 1 ^1B3g -108.2887862358 2 ^1B3g -108.1737401016 3 ^1B3g -108.0221642821 1 ^3B3g -108.3395943114 2 ^3B3g -108.1786040680 3 ^3B3g -108.0292139106 1 ^1Au -108.1506153343 2 ^1Au -108.1411323942 3 ^1Au -107.8109242352 1 ^3Au -108.1823605583 2 ^3Au -108.1504231548 3 ^3Au -107.8241628174 Total SCF energy: -108.4845740250 Total RSTAR energy: -108.8311680889 Total CCSD energy: -108.8375998066 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6353560 | 17.28892 | 139444.521 | 95.08 | | ^1Ag | 2 | 0.6578111 | 17.89995 | 144372.850 | 95.34 | | ^1Ag | 3 | 0.7271428 | 19.78656 | 159589.406 | 94.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5718430 | 15.56064 | 125505.031 | 99.00 | | ^3Ag | 2 | 0.6400399 | 17.41637 | 140472.522 | 98.47 | | ^3Ag | 3 | 0.7185078 | 19.55159 | 157694.229 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5954234 | 16.20229 | 130680.323 | 94.39 | | ^1B3u | 2 | 0.6367962 | 17.32811 | 139760.607 | 95.20 | | ^1B3u | 3 | 0.7751013 | 21.09158 | 170115.062 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5080856 | 13.82571 | 111511.908 | 98.89 | | ^3B3u | 2 | 0.6253526 | 17.01671 | 137249.031 | 98.59 | | ^3B3u | 3 | 0.7647921 | 20.81105 | 167852.460 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5954234 | 16.20229 | 130680.323 | 94.39 | | ^1B2u | 2 | 0.6367962 | 17.32811 | 139760.607 | 95.20 | | ^1B2u | 3 | 0.7751013 | 21.09158 | 170115.062 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5080856 | 13.82571 | 111511.908 | 98.89 | | ^3B2u | 2 | 0.6253526 | 17.01671 | 137249.031 | 98.59 | | ^3B2u | 3 | 0.7647921 | 20.81105 | 167852.460 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7975311 | 21.70192 | 175037.836 | 96.22 | | ^1B1g | 2 | 0.8015368 | 21.81092 | 175916.982 | 96.22 | | ^1B1g | 3 | 0.9923606 | 27.00351 | 217797.976 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7890048 | 21.46991 | 173166.541 | 98.87 | | ^3B1g | 2 | 0.8025577 | 21.83871 | 176141.060 | 98.78 | | ^3B1g | 3 | 0.9827727 | 26.74261 | 215693.684 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6147287 | 16.72762 | 134917.351 | 95.29 | | ^1B1u | 2 | 0.6455397 | 17.56603 | 141679.587 | 94.31 | | ^1B1u | 3 | 0.7427091 | 20.21014 | 163005.807 | 94.69 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5742282 | 15.62554 | 126028.524 | 99.14 | | ^3B1u | 2 | 0.6126099 | 16.66996 | 134452.331 | 99.23 | | ^3B1u | 3 | 0.6415808 | 17.45830 | 140810.710 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5402749 | 14.70163 | 118576.639 | 95.05 | | ^1B2g | 2 | 0.6570189 | 17.87839 | 144198.976 | 95.11 | | ^1B2g | 3 | 0.8077031 | 21.97872 | 177270.336 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4898648 | 13.32990 | 107512.885 | 98.92 | | ^3B2g | 2 | 0.6507208 | 17.70701 | 142816.715 | 98.59 | | ^3B2g | 3 | 0.8007773 | 21.79026 | 175750.300 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5402749 | 14.70163 | 118576.639 | 95.05 | | ^1B3g | 2 | 0.6570189 | 17.87839 | 144198.976 | 95.11 | | ^1B3g | 3 | 0.8077031 | 21.97872 | 177270.336 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4898648 | 13.32990 | 107512.885 | 98.92 | | ^3B3g | 2 | 0.6507208 | 17.70701 | 142816.715 | 98.59 | | ^3B3g | 3 | 0.8007773 | 21.79026 | 175750.300 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6763480 | 18.40437 | 148441.235 | 97.41 | | ^1Au | 2 | 0.6829685 | 18.58452 | 149894.268 | 96.49 | | ^1Au | 3 | 1.0143856 | 27.60284 | 222631.897 | 94.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6439879 | 17.52380 | 141339.003 | 99.32 | | ^3Au | 2 | 0.6726422 | 18.30352 | 147627.891 | 98.94 | | ^3Au | 3 | 0.9984448 | 27.16906 | 219133.297 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2022438143 2 ^1Ag -108.1797886942 3 ^1Ag -108.1104569623 1 ^3Ag -108.2657568037 2 ^3Ag -108.1975598969 3 ^3Ag -108.1190920272 1 ^1B3u -108.2421764375 2 ^1B3u -108.2008036202 3 ^1B3u -108.0624985471 1 ^3B3u -108.3295141632 2 ^3B3u -108.2122472046 3 ^3B3u -108.0728077185 1 ^1B2u -108.2421764375 2 ^1B2u -108.2008036202 3 ^1B2u -108.0624985471 1 ^3B2u -108.3295141632 2 ^3B2u -108.2122472046 3 ^3B2u -108.0728077185 1 ^1B1g -108.0400687361 2 ^1B1g -108.0360630547 3 ^1B1g -107.8452391999 1 ^3B1g -108.0485949855 2 ^3B1g -108.0350420765 3 ^3B1g -107.8548270603 1 ^1B1u -108.2228711177 2 ^1B1u -108.1920601039 3 ^1B1u -108.0948906959 1 ^3B1u -108.2633715935 2 ^3B1u -108.2249899061 3 ^3B1u -108.1960189991 1 ^1B2g -108.2973248814 2 ^1B2g -108.1805809216 3 ^1B2g -108.0298967194 1 ^3B2g -108.3477350557 2 ^3B2g -108.1868789694 3 ^3B2g -108.0368225094 1 ^1B3g -108.2973248814 2 ^1B3g -108.1805809216 3 ^1B3g -108.0298967194 1 ^3B3g -108.3477350557 2 ^3B3g -108.1868789694 3 ^3B3g -108.0368225094 1 ^1Au -108.1612517696 2 ^1Au -108.1546312616 3 ^1Au -107.8232142375 1 ^3Au -108.1936119199 2 ^3Au -108.1649576374 3 ^3Au -107.8391550328 Total SCF energy: -108.4845740250 Total RSTAR energy: -108.8375998066 Total CC3 energy: -108.8496890654 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6322736 | 17.20504 | 138768.006 | 93.70 | | ^1Ag | 2 | 0.6563702 | 17.86074 | 144056.605 | 94.23 | | ^1Ag | 3 | 0.7243528 | 19.71064 | 158977.063 | 93.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5702471 | 15.51721 | 125154.774 | 98.76 | | ^3Ag | 2 | 0.6386915 | 17.37968 | 140176.577 | 98.03 | | ^3Ag | 3 | 0.7160149 | 19.48376 | 157147.097 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5941412 | 16.16740 | 130398.917 | 92.99 | | ^1B3u | 2 | 0.6346162 | 17.26878 | 139282.150 | 93.92 | | ^1B3u | 3 | 0.7696777 | 20.94400 | 168924.736 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5080853 | 13.82570 | 111511.836 | 98.66 | | ^3B3u | 2 | 0.6238282 | 16.97523 | 136914.458 | 98.21 | | ^3B3u | 3 | 0.7601090 | 20.68362 | 166824.641 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5941412 | 16.16740 | 130398.917 | 92.99 | | ^1B2u | 2 | 0.6346162 | 17.26878 | 139282.150 | 93.92 | | ^1B2u | 3 | 0.7696777 | 20.94400 | 168924.736 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5080853 | 13.82570 | 111511.836 | 98.66 | | ^3B2u | 2 | 0.6238282 | 16.97523 | 136914.458 | 98.21 | | ^3B2u | 3 | 0.7601090 | 20.68362 | 166824.641 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7927267 | 21.57119 | 173983.397 | 95.24 | | ^1B1g | 2 | 0.7966551 | 21.67809 | 174845.579 | 95.19 | | ^1B1g | 3 | 0.9803861 | 26.67766 | 215169.873 | 69.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7846694 | 21.35194 | 172215.029 | 98.54 | | ^3B1g | 2 | 0.7978200 | 21.70979 | 175101.247 | 98.43 | | ^3B1g | 3 | 0.9811160 | 26.69752 | 215330.069 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6124968 | 16.66688 | 134427.499 | 94.29 | | ^1B1u | 2 | 0.6432349 | 17.50331 | 141173.735 | 92.58 | | ^1B1u | 3 | 0.7413894 | 20.17423 | 162716.174 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5734394 | 15.60408 | 125855.404 | 98.95 | | ^3B1u | 2 | 0.6112157 | 16.63203 | 134146.344 | 99.09 | | ^3B1u | 3 | 0.6399812 | 17.41477 | 140459.642 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5387787 | 14.66091 | 118248.260 | 93.94 | | ^1B2g | 2 | 0.6563903 | 17.86129 | 144061.012 | 93.86 | | ^1B2g | 3 | 0.8019420 | 21.82195 | 176005.917 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4886452 | 13.29671 | 107245.215 | 98.70 | | ^3B2g | 2 | 0.6504745 | 17.70031 | 142762.640 | 98.22 | | ^3B2g | 3 | 0.7956525 | 21.65081 | 174625.533 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5387787 | 14.66091 | 118248.260 | 93.94 | | ^1B3g | 2 | 0.6563903 | 17.86129 | 144061.012 | 93.86 | | ^1B3g | 3 | 0.8019420 | 21.82195 | 176005.917 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4886452 | 13.29671 | 107245.215 | 98.70 | | ^3B3g | 2 | 0.6504745 | 17.70031 | 142762.640 | 98.22 | | ^3B3g | 3 | 0.7956525 | 21.65081 | 174625.533 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6735900 | 18.32931 | 147835.905 | 97.02 | | ^1Au | 2 | 0.6792443 | 18.48318 | 149076.889 | 95.75 | | ^1Au | 3 | 1.0128131 | 27.56005 | 222286.779 | 93.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6425519 | 17.48473 | 141023.847 | 99.21 | | ^3Au | 2 | 0.6687749 | 18.19829 | 146779.115 | 98.70 | | ^3Au | 3 | 0.9880636 | 26.88658 | 216854.899 | 87.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2174155035 2 ^1Ag -108.1933188724 3 ^1Ag -108.1253362611 1 ^3Ag -108.2794419502 2 ^3Ag -108.2109975822 3 ^3Ag -108.1336742025 1 ^1B3u -108.2555478790 2 ^1B3u -108.2150728901 3 ^1B3u -108.0800113268 1 ^3B3u -108.3416037532 2 ^3B3u -108.2258608889 3 ^3B3u -108.0895800633 1 ^1B2u -108.2555478790 2 ^1B2u -108.2150728901 3 ^1B2u -108.0800113268 1 ^3B2u -108.3416037532 2 ^3B2u -108.2258608889 3 ^3B2u -108.0895800633 1 ^1B1g -108.0569623743 2 ^1B1g -108.0530339821 3 ^1B1g -107.8693029791 1 ^3B1g -108.0650196523 2 ^3B1g -108.0518690754 3 ^3B1g -107.8685730739 1 ^1B1u -108.2371923092 2 ^1B1u -108.2064541928 3 ^1B1u -108.1082996165 1 ^3B1u -108.2762496459 2 ^3B1u -108.2384733436 3 ^3B1u -108.2097078405 1 ^1B2g -108.3109103439 2 ^1B2g -108.1932987934 3 ^1B2g -108.0477470954 1 ^3B2g -108.3610439059 2 ^3B2g -108.1992146102 3 ^3B2g -108.0540365871 1 ^1B3g -108.3109103439 2 ^1B3g -108.1932987934 3 ^1B3g -108.0477470954 1 ^3B3g -108.3610439059 2 ^3B3g -108.1992146102 3 ^3B3g -108.0540365871 1 ^1Au -108.1760991153 2 ^1Au -108.1704447735 3 ^1Au -107.8368759688 1 ^3Au -108.2071371354 2 ^3Au -108.1809142053 3 ^3Au -107.8616254364 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 46117.970 11585.279 Date and time (Linux) : Thu Jan 23 02:43:40 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 48 minutes 43 seconds Total wall time used in DALTON: 3 hours 13 minutes 7 seconds Date and time (Linux) : Thu Jan 23 02:43:40 2020 Host name : nazare095.cluster