************************************************************************ *************** 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 1.600 ******************************************************************* *********** 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 0.80000000 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 0.8000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 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: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.019213 0.000000 1.000000 0.000000 IC 5.019213 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 100688.90 MHz ( 3.358620 cm-1) @ Nuclear repulsion energy : 30.625000000000 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 3.46 seconds Total CPU time used in HERMIT: 3.76 seconds Total wall time used in HERMIT: 1.01 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 -15.787787 -1.430395 -0.399542 Huckel EHT eigenvalues for symmetry : 2 -0.703235 Huckel EHT eigenvalues for symmetry : 3 -0.703235 Huckel EHT eigenvalues for symmetry : 5 -15.729670 -0.788625 -0.141581 Huckel EHT eigenvalues for symmetry : 6 -0.314165 Huckel EHT eigenvalues for symmetry : 7 -0.314165 ********************************************************************** *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 -108.063044694 4.58D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990780 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.666803552 1.15D+00 -6.04D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.961639 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.705087845 1.78D-01 -3.83D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974366 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.707510471 4.07D-02 -2.42D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974188 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.707669308 4.57D-03 -1.59D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974402 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.707671726 4.92D-04 -2.42D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974402 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.707671750 8.12D-05 -2.37D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974406 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.707671750 1.22D-05 -7.47D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974405 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.707671750 8.46D-07 -1.54D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.707671750347 8.46D-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 -15.59527671 -1.64108407 -0.65412631 0.29737609 0.38838621 0.77473393 1.06830576 1.23119066 1.64244833 2.54514450 2.58785124 3.04920841 3.11242480 3.46568031 5.05922124 6.63712244 6.77009331 7.44725379 7.46226820 8.84981168 9.09274665 9.37764495 9.52132334 2 B3u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369 2.77869221 3.11873377 3.89990557 6.90618271 7.21808099 8.56954393 8.67263685 8.76028943 10.84666276 13.40554248 26.23057941 3 B2u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369 2.77869221 3.11873377 3.89990557 6.90618271 7.21808099 8.56954393 8.67263685 8.76028943 10.84666276 13.40554248 26.23057941 4 B1g 0.77473411 2.54514458 3.11242497 6.77009331 7.44725407 8.84981230 9.37764451 10.36740959 5 B1u -15.57135350 -0.68824983 0.27827607 0.61708444 0.99137797 1.17423341 1.43574347 1.98879321 2.69670290 2.98212529 3.60260510 3.62694871 4.17570250 4.59452219 6.59638903 7.40545394 7.64060827 8.02091045 8.45036356 9.85374454 10.15645644 12.09926877 6 B2g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877 3.08930001 3.56198434 5.51039441 8.01933554 8.61539651 8.91251106 9.43356492 10.41441586 14.52294994 19.24400126 27.71285509 7 B3g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877 3.08930001 3.56198434 5.51039441 8.01933554 8.61539651 8.91251106 9.43356492 10.41441586 14.52294994 19.24400126 27.71285509 8 Au 1.17423354 2.98212543 4.17570264 7.64060827 8.02091036 9.85375014 12.25877563 13.58253087 E(LUMO) : 0.26657288 au (symmetry 6) - E(HOMO) : -0.65412631 au (symmetry 1) ------------------------------------------ gap : 0.92069919 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 5.96D-02 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.735 0.361 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.707671750347 @ Nuclear repulsion: 30.625000000000 @ Electronic energy: -139.332671750347 @ Final gradient norm: 0.000000845880 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 0.7081 -0.0188 0.0037 0.0939 -0.0142 0.0000 0.1321 2 N :s 0.0141 0.7341 0.1893 0.1391 0.0066 0.0000 0.8468 3 N :s 0.0001 -0.0083 -0.0220 -0.8250 0.6177 0.0000 -2.3795 4 N :s -0.0036 -0.1684 0.0898 -0.1100 0.3245 -0.0000 0.0536 5 N :s -0.0044 -0.1709 0.2306 3.0804 -0.7023 -0.0000 2.8726 6 N :pz -0.0117 -0.5182 0.7534 -0.2074 -0.1457 -0.0000 -0.1979 7 N :pz 0.0028 0.0153 -0.0055 0.2356 0.3089 0.0000 0.0682 8 N :pz 0.0063 0.2043 -0.1671 -0.9984 -1.4830 -0.0000 0.2782 9 N :pz 0.0028 0.1163 -0.0883 0.1933 2.3288 0.0000 -2.0601 10 N :dxx -0.0008 -0.0017 0.0021 -0.0311 0.0089 -0.0809 -0.0600 11 N :dyy -0.0008 -0.0017 0.0021 -0.0311 0.0089 0.0809 -0.0600 12 N :dzz 0.0003 0.0113 -0.0092 -0.0282 0.0009 0.0000 0.0021 13 N :dxx -0.0008 -0.0069 0.0049 -0.0561 0.0215 0.3542 -0.1246 14 N :dyy -0.0008 -0.0069 0.0049 -0.0561 0.0215 -0.3542 -0.1246 15 N :dzz -0.0009 0.0013 0.0004 -0.0706 0.0920 0.0000 -0.2888 16 N :dxx -0.0001 -0.0013 -0.0094 -0.5737 0.3077 -0.3126 -1.2443 17 N :dyy -0.0001 -0.0013 -0.0094 -0.5737 0.3077 0.3126 -1.2443 18 N :dzz -0.0001 0.0030 -0.0123 -0.6087 -0.1669 -0.0000 0.3745 19 N :fxxz 0.0002 0.0005 -0.0018 0.0079 0.0137 0.0025 -0.0068 20 N :fyyz 0.0002 0.0005 -0.0018 0.0079 0.0137 -0.0025 -0.0068 21 N :fzzz -0.0002 -0.0022 0.0014 0.0055 0.0098 0.0000 -0.0105 22 N :fxxz -0.0001 -0.0062 0.0053 0.1111 0.1569 -0.0009 -0.0097 23 N :fyyz -0.0001 -0.0062 0.0053 0.1111 0.1569 0.0009 -0.0097 24 N :fzzz -0.0002 -0.0073 0.0059 0.1083 0.2422 0.0000 -0.2554 25 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 -0.0339 -0.0237 26 N :g500 -0.0001 0.0005 -0.0005 -0.0188 0.0114 0.0000 -0.0474 27 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 -0.0363 -0.0185 28 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 0.0339 -0.0237 29 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 0.0363 -0.0185 30 N :g500 0.0001 0.0015 -0.0016 -0.0067 -0.0072 -0.0000 0.0208 Orbital 8 9 10 11 12 13 1 N :s -0.1931 0.0232 -0.0000 0.1973 0.3607 0.0000 2 N :s -1.1016 0.1283 -0.0000 0.4745 0.8556 0.0000 3 N :s 0.9072 1.0912 -0.0000 -5.4390 -2.9603 0.0000 4 N :s -3.1105 6.1760 0.0000 5.6776 6.8038 -0.0000 5 N :s -2.1450 -0.9536 0.0000 2.1575 2.0602 -0.0000 6 N :pz -0.4958 -0.3689 0.0000 0.1041 -0.3616 -0.0000 7 N :pz -0.0971 -4.9996 -0.0000 -1.2639 0.1516 -0.0000 8 N :pz 0.7322 19.5850 0.0000 5.7729 -1.5791 0.0000 9 N :pz -1.1950 0.9219 -0.0000 -1.5634 0.7238 0.0000 10 N :dxx 0.0489 0.0024 0.1578 -0.0923 -0.1327 -0.1081 11 N :dyy 0.0489 0.0024 -0.1578 -0.0923 -0.1327 0.1081 12 N :dzz 0.0848 -0.0712 -0.0000 -0.0580 -0.1660 0.0000 13 N :dxx 0.1042 -0.1112 -1.0430 -0.2849 -0.3135 0.7862 14 N :dyy 0.1042 -0.1112 1.0430 -0.2849 -0.3135 -0.7862 15 N :dzz -0.0350 0.4593 -0.0000 -0.6665 -0.0480 -0.0000 16 N :dxx 0.5577 0.6911 0.2463 -1.2413 -0.8653 -0.1387 17 N :dyy 0.5577 0.6911 -0.2463 -1.2413 -0.8653 0.1387 18 N :dzz 2.0117 -3.3926 0.0000 -0.0984 -1.8215 -0.0000 19 N :fxxz -0.0133 -0.0863 -0.0128 -0.0556 0.0316 -0.0363 20 N :fyyz -0.0133 -0.0863 0.0128 -0.0556 0.0316 0.0363 21 N :fzzz -0.0174 -0.0335 -0.0000 -0.0400 0.0425 0.0000 22 N :fxxz -0.1134 -1.9762 0.1665 -0.6640 0.2765 0.3187 23 N :fyyz -0.1134 -1.9762 -0.1665 -0.6640 0.2765 -0.3187 24 N :fzzz -0.2971 -1.5348 -0.0000 -1.1933 0.6217 -0.0000 25 N :g500 0.0124 0.0076 0.0785 -0.0468 -0.0368 -0.0485 26 N :g500 0.0248 0.0151 -0.0000 -0.0936 -0.0735 0.0000 27 N :g500 0.0406 -0.0250 0.0848 -0.0416 -0.0972 -0.0501 28 N :g500 0.0124 0.0076 -0.0785 -0.0468 -0.0368 0.0485 29 N :g500 0.0406 -0.0250 -0.0848 -0.0416 -0.0972 0.0501 30 N :g500 0.0442 -0.1027 0.0000 0.0247 -0.0888 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7005 -0.2494 0.1004 -0.6728 -0.0000 0.1216 -0.6473 2 N :px -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106 3 N :px -0.0723 -2.9390 -3.2873 7.9761 0.0000 -2.7667 -8.4588 4 N :px -0.0905 1.0574 0.4559 -0.6661 0.0000 0.2419 0.7294 5 N :dxz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408 6 N :dxz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857 7 N :dxz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992 8 N :fxxx -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698 9 N :fxyy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698 10 N :fxzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892 11 N :fxxx -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944 12 N :fxyy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944 13 N :fxzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000 14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145 15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145 16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363 Orbital 8 9 10 11 1 N :px -0.3135 -0.0000 -0.2258 1.4571 2 N :px -0.9921 0.0000 -0.0385 -1.0069 3 N :px 0.6567 -0.0000 3.0117 -0.6304 4 N :px 0.1010 0.0000 -0.1581 -0.3351 5 N :dxz -0.0509 0.0000 1.5206 -0.0047 6 N :dxz 0.2973 -0.0000 -6.9956 1.8506 7 N :dxz -0.7748 -0.0000 0.9354 -0.4912 8 N :fxxx 0.0059 0.0266 0.0040 0.0372 9 N :fxyy 0.0059 -0.0797 0.0040 0.0372 10 N :fxzz -0.0736 0.0000 0.0344 -0.4736 11 N :fxxx -0.2895 -0.0316 -0.3370 -0.1360 12 N :fxyy -0.2895 0.0949 -0.3370 -0.1360 13 N :fxzz 0.8802 0.0000 -0.7232 0.6182 14 N :g500 -0.0132 -0.1195 0.5602 -0.1610 15 N :g500 -0.0132 0.3584 0.5602 -0.1610 16 N :g500 -0.0737 0.0000 0.9594 -0.3447 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7005 -0.2494 0.1004 -0.6728 0.0000 0.1216 -0.6473 2 N :py -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106 3 N :py -0.0723 -2.9390 -3.2873 7.9761 -0.0000 -2.7667 -8.4588 4 N :py -0.0905 1.0574 0.4559 -0.6661 -0.0000 0.2419 0.7294 5 N :dyz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408 6 N :dyz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857 7 N :dyz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992 8 N :fxxy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698 9 N :fyyy -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698 10 N :fyzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892 11 N :fxxy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944 12 N :fyyy -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944 13 N :fyzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000 14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145 15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145 16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363 Orbital 8 9 10 11 1 N :py -0.3135 -0.0000 -0.2258 1.4571 2 N :py -0.9921 0.0000 -0.0385 -1.0069 3 N :py 0.6567 0.0000 3.0117 -0.6304 4 N :py 0.1010 0.0000 -0.1581 -0.3351 5 N :dyz -0.0509 0.0000 1.5206 -0.0047 6 N :dyz 0.2973 -0.0000 -6.9956 1.8506 7 N :dyz -0.7748 0.0000 0.9354 -0.4912 8 N :fxxy 0.0059 -0.0797 0.0040 0.0372 9 N :fyyy 0.0059 0.0266 0.0040 0.0372 10 N :fyzz -0.0736 0.0000 0.0344 -0.4736 11 N :fxxy -0.2895 0.0949 -0.3370 -0.1360 12 N :fyyy -0.2895 -0.0316 -0.3370 -0.1360 13 N :fyzz 0.8802 -0.0000 -0.7232 0.6182 14 N :g500 -0.0132 0.3584 0.5602 -0.1610 15 N :g500 -0.0132 -0.1195 0.5602 -0.1610 16 N :g500 -0.0737 0.0000 0.9594 -0.3447 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1618 -0.3158 -0.2163 -0.0000 1.2770 1.5284 1.7780 2 N :dxy -0.7087 2.0869 1.5729 0.0000 -5.4258 -6.1021 -6.5500 3 N :dxy 0.6252 -0.4927 -0.2774 0.0000 0.4461 0.4305 0.4291 4 N :fxyz -0.0049 0.0255 -0.0727 -0.0000 -0.3521 0.6799 -0.2982 5 N :fxyz 0.0017 -0.3331 0.6375 0.0000 0.1185 -0.4211 0.1768 6 N :g500 0.0679 -0.1570 -0.0970 -0.1894 0.5062 0.5857 0.7628 7 N :g500 0.0679 -0.1570 -0.0970 0.1894 0.5062 0.5857 0.7628 8 N :g500 0.0726 -0.1698 -0.1004 -0.0000 0.8000 0.8010 0.2849 Orbital 8 1 N :dxy -1.8693 2 N :dxy 12.2286 3 N :dxy -0.6078 4 N :fxyz -0.0555 5 N :fxyz 0.0370 6 N :g500 -1.3812 7 N :g500 -1.3812 8 N :g500 -1.3369 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7096 -0.0029 0.0272 0.0959 -0.0355 -0.0000 -0.1521 2 N :s 0.0106 0.5781 0.3136 0.2543 0.1961 -0.0000 -0.7447 3 N :s 0.0011 0.0058 0.4266 -1.9409 -1.3221 0.0000 3.6925 4 N :s 0.0008 0.0341 11.3642 -11.3005 -29.9149 0.0000 17.8171 5 N :s -0.0043 -0.0237 16.3674 44.0224 -14.8073 -0.0000 -35.3272 6 N :pz -0.0080 0.3804 0.1211 -0.1282 0.0899 -0.0000 -0.4922 7 N :pz 0.0044 -0.0019 0.5141 -0.5939 -1.2980 0.0000 1.3107 8 N :pz -0.0024 -0.0575 -10.4896 7.3328 26.6407 -0.0000 -17.0729 9 N :pz 0.0020 0.0041 -5.8787 -9.8680 5.2771 0.0000 6.9186 10 N :dxx -0.0008 0.0017 -0.0067 -0.0397 0.0155 -0.0677 0.0699 11 N :dyy -0.0008 0.0017 -0.0067 -0.0397 0.0155 0.0677 0.0699 12 N :dzz -0.0001 0.0007 -0.0302 -0.0151 0.0604 -0.0000 -0.0054 13 N :dxx -0.0003 0.0016 -0.0522 -0.0600 0.1287 0.2835 0.0989 14 N :dyy -0.0003 0.0016 -0.0522 -0.0600 0.1287 -0.2835 0.0989 15 N :dzz -0.0017 0.0037 0.6548 -0.6750 -1.6832 0.0000 1.4899 16 N :dxx 0.0002 0.0117 0.0808 -2.2215 -0.5307 -0.7668 3.4071 17 N :dyy 0.0002 0.0117 0.0808 -2.2215 -0.5307 0.7668 3.4071 18 N :dzz 0.0007 0.0070 1.6342 -2.7438 -4.5640 0.0000 4.2398 19 N :fxxz 0.0000 0.0007 0.0187 -0.0177 -0.0459 -0.0034 0.0424 20 N :fyyz 0.0000 0.0007 0.0187 -0.0177 -0.0459 0.0034 0.0424 21 N :fzzz -0.0000 -0.0001 -0.0174 0.0120 0.0432 -0.0000 -0.0282 22 N :fxxz 0.0006 0.0046 0.5061 -0.4641 -1.2786 0.1319 1.0664 23 N :fyyz 0.0006 0.0046 0.5061 -0.4641 -1.2786 -0.1319 1.0664 24 N :fzzz 0.0006 0.0037 0.3534 -0.3762 -0.8917 0.0000 0.8522 25 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 -0.0268 0.0261 26 N :g500 -0.0002 0.0006 -0.0037 -0.0298 0.0061 -0.0000 0.0522 27 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 -0.0457 0.0098 28 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 0.0268 0.0261 29 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 0.0457 0.0098 30 N :g500 0.0001 0.0000 -0.0136 0.0012 0.0299 -0.0000 -0.0114 Orbital 8 9 10 11 12 1 N :s 0.1909 -0.1158 -0.0000 0.3441 -0.0115 2 N :s 1.3052 -0.4053 -0.0000 0.6078 -0.1118 3 N :s -0.7540 6.7227 -0.0000 -7.1410 3.3644 4 N :s 37.8951 44.4021 -0.0000 33.3218 -5.7671 5 N :s 27.0824 -13.0833 0.0000 29.8422 5.5304 6 N :pz -0.3848 1.0494 -0.0000 0.5338 -0.0665 7 N :pz 1.2491 3.9371 -0.0000 -0.1140 0.2193 8 N :pz -31.7416 -52.2830 0.0000 -16.0146 -3.2347 9 N :pz -6.9374 0.8131 -0.0000 -6.5540 -1.2611 10 N :dxx -0.0516 0.0558 0.0923 -0.1846 -0.0137 11 N :dyy -0.0516 0.0558 -0.0923 -0.1846 -0.0137 12 N :dzz -0.1295 -0.0527 0.0000 -0.1497 0.0578 13 N :dxx -0.2568 -0.0247 -0.5799 -0.6516 0.2736 14 N :dyy -0.2568 -0.0247 0.5799 -0.6516 0.2736 15 N :dzz 1.5992 4.0790 -0.0000 0.0196 0.3412 16 N :dxx -1.0823 3.4554 0.7664 -2.9505 -0.2218 17 N :dyy -1.0823 3.4554 -0.7664 -2.9505 -0.2218 18 N :dzz 3.6486 7.9678 -0.0000 0.1720 0.4379 19 N :fxxz 0.0459 0.1153 0.0059 0.0097 0.0022 20 N :fyyz 0.0459 0.1153 -0.0059 0.0097 0.0022 21 N :fzzz -0.0493 -0.0867 0.0000 -0.0402 0.0340 22 N :fxxz 1.3238 3.2775 -0.6678 0.1501 1.3752 23 N :fyyz 1.3238 3.2775 0.6678 0.1501 1.3752 24 N :fzzz 0.8892 2.4749 -0.0000 -0.0569 0.1994 25 N :g500 -0.0218 0.0262 0.0448 -0.0699 -0.0015 26 N :g500 -0.0436 0.0524 0.0000 -0.1397 -0.0031 27 N :g500 -0.0908 -0.0427 0.1171 -0.1358 -0.0264 28 N :g500 -0.0218 0.0262 -0.0448 -0.0699 -0.0015 29 N :g500 -0.0908 -0.0427 -0.1171 -0.1358 -0.0264 30 N :g500 -0.0455 -0.0426 0.0000 -0.0494 0.0461 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854 2 N :px 0.2627 -0.7409 -0.3407 -4.5848 1.8363 -0.0000 3.9636 3 N :px -0.7775 2.3310 8.0027 26.2969 -0.3317 0.0000 -23.7917 4 N :px 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613 5 N :dxz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091 6 N :dxz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309 7 N :dxz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 -0.0000 3.7536 8 N :fxxx 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085 9 N :fxyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085 10 N :fxzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255 11 N :fxxx 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318 12 N :fxyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318 13 N :fxzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 -0.0000 1.3279 14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071 15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071 16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695 Orbital 8 9 10 1 N :px -0.8240 -1.9368 -0.0000 2 N :px -2.2135 -1.3068 -0.0000 3 N :px 0.6920 1.1317 0.0000 4 N :px -1.0200 -0.0649 0.0000 5 N :dxz 0.3462 -0.3428 0.0000 6 N :dxz 1.4312 4.0987 -0.0000 7 N :dxz 2.3096 1.0942 -0.0000 8 N :fxxx -0.0528 0.0160 -0.0988 9 N :fxyy -0.0528 0.0160 0.2963 10 N :fxzz -0.1253 -0.3856 0.0000 11 N :fxxx -0.5560 -0.3115 0.1299 12 N :fxyy -0.5560 -0.3115 -0.3897 13 N :fxzz -1.9013 -1.1842 -0.0000 14 N :g500 0.1837 -0.4126 -0.1674 15 N :g500 0.1837 -0.4126 0.5023 16 N :g500 0.2717 0.1704 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854 2 N :py 0.2627 -0.7409 -0.3407 -4.5848 1.8363 0.0000 3.9636 3 N :py -0.7775 2.3310 8.0027 26.2969 -0.3317 -0.0000 -23.7917 4 N :py 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613 5 N :dyz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091 6 N :dyz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309 7 N :dyz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 0.0000 3.7536 8 N :fxxy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085 9 N :fyyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085 10 N :fyzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255 11 N :fxxy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318 12 N :fyyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318 13 N :fyzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 0.0000 1.3279 14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071 15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071 16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695 Orbital 8 9 10 1 N :py -0.8240 -1.9368 -0.0000 2 N :py -2.2135 -1.3068 -0.0000 3 N :py 0.6920 1.1317 0.0000 4 N :py -1.0200 -0.0649 -0.0000 5 N :dyz 0.3462 -0.3428 0.0000 6 N :dyz 1.4312 4.0987 -0.0000 7 N :dyz 2.3096 1.0942 -0.0000 8 N :fxxy -0.0528 0.0160 0.2963 9 N :fyyy -0.0528 0.0160 -0.0988 10 N :fyzz -0.1253 -0.3856 0.0000 11 N :fxxy -0.5560 -0.3115 -0.3897 12 N :fyyy -0.5560 -0.3115 0.1299 13 N :fyzz -1.9013 -1.1842 -0.0000 14 N :g500 0.1837 -0.4126 0.5023 15 N :g500 0.1837 -0.4126 -0.1674 16 N :g500 0.2717 0.1704 0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy -0.1353 -0.1847 -0.0029 0.0000 -0.6721 0.4334 -0.5769 2 N :dxy 0.5668 1.1602 1.1551 -0.0000 1.7689 1.5313 2.2764 3 N :dxy -1.5339 -1.5327 0.6562 0.0000 -1.0300 -0.1854 -0.4545 4 N :fxyz -0.0067 -0.0120 0.0246 0.0000 -0.1205 -0.1067 1.2582 5 N :fxyz 0.2642 1.3356 -1.6402 -0.0000 1.4654 0.5985 0.7115 6 N :g500 -0.0535 -0.0896 0.0178 0.2228 -0.1967 -0.2725 -0.2802 7 N :g500 -0.0535 -0.0896 0.0178 -0.2228 -0.1967 -0.2725 -0.2802 8 N :g500 -0.0915 -0.2344 0.1212 0.0000 -1.0214 -0.4087 -1.1147 Orbital 8 1 N :dxy -4.1219 2 N :dxy 20.8180 3 N :dxy -0.9542 4 N :fxyz -0.1224 5 N :fxyz -1.2944 6 N :g500 -2.1405 7 N :g500 -2.1405 8 N :g500 -1.7176 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 -15.5953 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5714 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 : -109.0590953969815757 Iter. 1: Coupled cluster CC2 energy : -109.0590258731767648 Iter. 2: Coupled cluster CC2 energy : -109.0611216605834386 Iter. 3: Coupled cluster CC2 energy : -109.0613536243449886 Iter. 4: Coupled cluster CC2 energy : -109.0613163193121835 Iter. 5: Coupled cluster CC2 energy : -109.0613147183764511 Iter. 6: Coupled cluster CC2 energy : -109.0613158058833676 Iter. 7: Coupled cluster CC2 energy : -109.0613157695494237 Iter. 8: Coupled cluster CC2 energy : -109.0613157385131871 Iter. 9: Coupled cluster CC2 energy : -109.0613157407260587 CC2 energy converged to within 0.10D-07 is -109.061315740726 Final 2-norm of the CC vector function: 2.79160123D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7076717503 Total MP2 energy: -109.0590953970 Total CC2 energy: -109.0613157407 +--------------------------------------------+ ! 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. 28 Start vector guessed from diagonal ... selected element no. 85 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 0.6248204875 17.0022303489 2 0.6699314487 18.2297620457 3 0.7181724138 19.5424654809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.436495253180055 @@ 1 2 -108.391384291997610 @@ 1 3 -108.343143326926665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5102 % Double Excitation Contribution : 4.4898 % ||T1||/||T2|| : 4.6122 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 | | 0.950795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.054838 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.067222 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.056165 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.067222 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.056165 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.046584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1134 % Double Excitation Contribution : 3.8866 % ||T1||/||T2|| : 4.9729 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 | | -0.323948 | | 5 5 | 1 1 | 85 | | 0.879083 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.062861 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.044154 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.055576 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.047716 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.055576 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.047716 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9096 % Double Excitation Contribution : 5.0904 % ||T1||/||T2|| : 4.3179 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 | | 0.880018 | | 5 5 | 1 1 | 85 | | 0.366562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.063802 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.046806 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.046806 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.066479 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.053428 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.066479 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.053428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045124 -------------------------- 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. 28 Start vector guessed from diagonal ... selected element no. 85 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 0.5714440447 15.5497834541 2 0.6445047902 17.5378674715 3 0.7104068090 19.3311526238 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.489871696052887 @@ 1 2 -108.416810950518979 @@ 1 3 -108.350908931773674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9931 % Double Excitation Contribution (+/-): 0.3350 % / 0.6719 % ||T1||/||T2|| : 9.9153 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 | | 0.915920 | | 5 5 | 1 1 | 85 | | -0.334820 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.026126 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.022884 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.026126 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5958 % Double Excitation Contribution (+/-): 0.4021 % / 1.0021 % ||T1||/||T2|| : 8.3794 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 | | 0.293033 | | 1 1 | 2 2 | 29 | | -0.499753 | | 5 5 | 1 1 | 85 | | 0.795440 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028566 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.026656 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.026656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0758 % Double Excitation Contribution (+/-): 0.6042 % / 1.3200 % ||T1||/||T2|| : 7.1392 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 | | 0.847143 | | 5 5 | 1 1 | 85 | | 0.454057 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.032055 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.032055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027743 ******************************************************************************* -------------------------- 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 0.5862448139 15.9525328720 2 0.6365789289 17.3221938135 3 0.7450542521 20.2739575111 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.475070926830369 @@ 2 2 -108.424736811855382 @@ 2 3 -108.316261488627532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6775 % Double Excitation Contribution : 4.3225 % ||T1||/||T2|| : 4.7048 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 | | 0.945344 | | 6 5 | 2 1 | 67 | | 0.216738 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.066294 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.055144 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046319 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.085064 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.059080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7258 % Double Excitation Contribution : 4.2742 % ||T1||/||T2|| : 4.7325 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 | | 0.970365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071809 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.063286 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053418 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.045790 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.062663 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8255 % Double Excitation Contribution : 3.1745 % ||T1||/||T2|| : 5.5228 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 | | 0.967321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064360 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050070 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.037699 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.044163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035634 ******************************************************************************* -------------------------- 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 0.4939152221 13.4401168753 2 0.6257188646 17.0266764324 3 0.7352352865 20.0067698670 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.567400518641648 @@ 2 2 -108.435596876113252 @@ 2 3 -108.326080454179078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0382 % Double Excitation Contribution (+/-): 0.2462 % / 0.7156 % ||T1||/||T2|| : 10.1477 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 | | 0.927042 | | 6 5 | 2 1 | 67 | | 0.346233 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.020403 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.029164 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024775 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021093 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.020307 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.022196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6674 % Double Excitation Contribution (+/-): 0.3877 % / 0.9449 % ||T1||/||T2|| : 8.6048 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 | | 0.972312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.023749 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.023556 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.031228 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026386 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.031314 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9380 % Double Excitation Contribution (+/-): 0.3173 % / 0.7447 % ||T1||/||T2|| : 9.6521 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 | | 0.959432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024609 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020610 ******************************************************************************* -------------------------- 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 0.5862448139 15.9525328720 2 0.6365789289 17.3221938135 3 0.7450542521 20.2739575111 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.475070926830355 @@ 3 2 -108.424736811855581 @@ 3 3 -108.316261488627518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6775 % Double Excitation Contribution : 4.3225 % ||T1||/||T2|| : 4.7048 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 | | 0.945344 | | 7 5 | 2 1 | 67 | | 0.216738 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.085064 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.059080 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046319 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.066294 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.055144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7258 % Double Excitation Contribution : 4.2742 % ||T1||/||T2|| : 4.7325 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 | | 0.970365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071809 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.062663 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053419 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.045790 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.063286 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8255 % Double Excitation Contribution : 3.1745 % ||T1||/||T2|| : 5.5228 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 | | 0.967321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050070 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064360 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.037699 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.044163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035634 ******************************************************************************* -------------------------- 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 0.4939152221 13.4401168753 2 0.6257188646 17.0266764324 3 0.7352352865 20.0067698670 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.567400518641634 @@ 3 2 -108.435596876113422 @@ 3 3 -108.326080454179063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0382 % Double Excitation Contribution (+/-): 0.2462 % / 0.7156 % ||T1||/||T2|| : 10.1477 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 | | 0.927042 | | 7 5 | 2 1 | 67 | | 0.346233 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.020307 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.022196 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021093 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.029164 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024775 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.020403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6674 % Double Excitation Contribution (+/-): 0.3877 % / 0.9449 % ||T1||/||T2|| : 8.6048 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 | | 0.972312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.023749 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.023556 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.031314 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026109 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.031228 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9380 % Double Excitation Contribution (+/-): 0.3173 % / 0.7447 % ||T1||/||T2|| : 9.6521 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 | | 0.959432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024520 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020610 ******************************************************************************* -------------------------- 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 0.7761875659 21.1211380735 2 0.7806996730 21.2439187537 3 0.9949536765 27.0740667612 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.285128174869072 @@ 4 2 -108.280616067757450 @@ 4 3 -108.066362064268986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9813 % Double Excitation Contribution : 3.0187 % ||T1||/||T2|| : 5.6680 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 | | 0.692750 | | 3 2 | 1 1 | 17 | | 0.692750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043284 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040780 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040780 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0712 % Double Excitation Contribution : 2.9288 % ||T1||/||T2|| : 5.7571 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 | | 0.693323 | | 3 2 | 1 1 | 17 | | -0.693323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038283 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038283 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034394 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038283 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034394 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9848 % Double Excitation Contribution : 4.0152 % ||T1||/||T2|| : 4.8893 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 | | 0.977312 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.050348 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.042990 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.059686 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.050927 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.059686 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.050927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040076 ******************************************************************************* -------------------------- 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 0.7680462775 20.8996023483 2 0.7816250173 21.2690986540 3 0.9820249429 26.7222580245 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.293269463219843 @@ 4 2 -108.279690723420245 @@ 4 3 -108.079290797845289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0777 % Double Excitation Contribution (+/-): 0.2562 % / 0.6661 % ||T1||/||T2|| : 10.3648 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 | | 0.698534 | | 3 2 | 1 1 | 17 | | 0.698534 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006082 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004953 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004554 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006508 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005840 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004887 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004765 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007757 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006537 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008689 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006024 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004554 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006508 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004887 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005840 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006082 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004953 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.003912 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006305 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007934 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006305 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.003912 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007008 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008486 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.003977 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004765 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007757 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008689 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006537 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006024 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007008 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008486 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.003977 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005299 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | -0.003862 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007130 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005101 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017751 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006970 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009982 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.003850 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016490 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005330 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005141 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011309 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010367 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004243 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011848 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017042 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008700 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009206 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.004225 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008860 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010022 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004243 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011149 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014292 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005321 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006555 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007242 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009920 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004477 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005275 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005299 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.003862 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.007130 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005101 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016490 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005141 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010367 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005330 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011848 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.017042 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008700 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009206 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017751 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.006970 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009982 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.003850 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.004225 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008860 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010022 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004243 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011149 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.014292 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005321 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006555 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007242 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.009920 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004477 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005275 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011309 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004243 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008029 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.005679 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008029 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.005679 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005475 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005988 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.004487 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.004849 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.004849 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005475 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.005988 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.004487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.003841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution (+/-): 0.2677 % / 0.7350 % ||T1||/||T2|| : 9.9363 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 | | 0.700237 | | 3 2 | 1 1 | 17 | | -0.700237 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020621 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8053 % Double Excitation Contribution (+/-): 0.3213 % / 0.8734 % ||T1||/||T2|| : 9.0939 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 | | 0.988108 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029491 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.025363 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029491 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.025363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021861 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6128407956 16.6762463490 2 0.6273018293 17.0697510920 3 0.6463318738 17.5875849461 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.448474945110220 @@ 5 2 -108.434013911450620 @@ 5 3 -108.414983866888790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9540 % Double Excitation Contribution : 4.0460 % ||T1||/||T2|| : 4.8699 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 | | -0.356854 | | 5 1 | 1 2 | 29 | | 0.869136 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.063653 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064568 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.047133 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.046254 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.047133 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.046254 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.052839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7210 % Double Excitation Contribution : 2.2790 % ||T1||/||T2|| : 6.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.660269 | | 6 2 | 2 1 | 58 | | 0.225573 | | 7 3 | 1 1 | 73 | | -0.660273 | | 7 3 | 2 1 | 74 | | -0.225574 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.022789 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.024428 | | 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.014477 | | 5 2 1 2 | 8 2 1 1 | 8 56 | 6333 | 0.006277 | | 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.019401 | | 5 2 1 2 | 19 2 1 1 | 19 56 | 6344 | -0.015420 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.013460 | | 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | 0.012420 | | 5 2 1 2 | 9 2 2 1 | 37 56 | 6362 | 0.008054 | | 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | 0.011549 | | 5 2 1 2 | 3 3 1 1 | 3 57 | 6443 | -0.008886 | | 5 2 1 2 | 15 3 1 1 | 15 57 | 6455 | -0.007159 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.008031 | | 6 2 2 2 | 10 1 1 1 | 66 55 | 6276 | 0.006487 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.010652 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.012751 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.013328 | | 1 2 5 2 | 5 1 1 1 | 93 55 | 6303 | -0.009086 | | 1 2 5 2 | 6 1 1 1 | 94 55 | 6304 | -0.011107 | | 1 2 5 2 | 7 1 1 1 | 95 55 | 6305 | -0.006131 | | 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | 0.011208 | | 1 2 5 2 | 27 2 1 1 | 115 56 | 6440 | 0.009127 | | 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.008969 | | 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | 0.007745 | | 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | -0.007880 | | 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | -0.009427 | | 5 3 1 3 | 18 2 1 1 | 18 71 | 8068 | -0.006487 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.012749 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.013327 | | 5 3 1 3 | 17 2 2 1 | 45 71 | 8095 | 0.009087 | | 5 3 1 3 | 18 2 2 1 | 46 71 | 8096 | 0.011108 | | 5 3 1 3 | 19 2 2 1 | 47 71 | 8097 | 0.006131 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.010653 | | 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | 0.019401 | | 6 3 2 3 | 15 2 1 1 | 71 71 | 8121 | 0.015420 | | 6 3 2 3 | 11 3 1 1 | 67 72 | 8232 | 0.007159 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.022788 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.024429 | | 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | 0.014477 | | 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | -0.011208 | | 7 3 3 3 | 10 3 1 1 | 82 72 | 8247 | -0.009127 | | 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | -0.011549 | | 7 3 3 3 | 13 3 1 1 | 85 72 | 8250 | 0.008886 | | 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | -0.008969 | | 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.007745 | | 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | 0.007881 | | 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | 0.009427 | | 1 3 5 3 | 2 2 1 1 | 90 71 | 8140 | -0.006277 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.013460 | | 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | -0.012419 | | 1 3 5 3 | 16 2 1 1 | 104 71 | 8154 | -0.008054 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.008030 | | 6 2 1 1 | 1 1 1 1 | 1 1 | 12881 | -0.006547 | | 6 2 1 1 | 5 1 1 1 | 5 1 | 12885 | -0.006543 | | 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.006454 | | 6 2 1 1 | 10 2 2 2 | 26 17 | 14234 | 0.012325 | | 6 2 1 1 | 16 3 2 2 | 32 18 | 14323 | 0.014643 | | 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | -0.009080 | | 5 2 2 1 | 5 1 1 1 | 37 1 | 12917 | -0.008988 | | 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.013918 | | 5 2 2 1 | 27 1 1 1 | 59 1 | 12939 | 0.011132 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.030138 | | 5 2 2 1 | 3 2 1 2 | 35 17 | 14243 | 0.014949 | | 5 2 2 1 | 1 3 1 2 | 33 18 | 14324 | 0.006103 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.019639 | | 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | 0.013598 | | 8 2 3 1 | 4 2 1 1 | 64 2 | 13027 | 0.009704 | | 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.010103 | | 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.010350 | | 6 4 1 3 | 13 3 2 1 | 29 60 | 17806 | -0.013297 | | 6 4 1 3 | 14 3 2 1 | 30 60 | 17807 | -0.006859 | | 6 4 1 3 | 11 4 2 1 | 27 61 | 17887 | 0.008331 | | 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | -0.006117 | | 7 3 1 1 | 1 1 1 1 | 1 1 | 19604 | 0.006548 | | 7 3 1 1 | 5 1 1 1 | 5 1 | 19608 | 0.006543 | | 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | -0.006454 | | 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | -0.013919 | | 7 3 1 1 | 16 1 2 1 | 32 1 | 19635 | -0.011132 | | 7 3 1 1 | 16 3 2 2 | 32 18 | 21046 | -0.014643 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.030138 | | 8 3 2 1 | 3 2 1 2 | 35 17 | 20966 | -0.014949 | | 8 3 2 1 | 1 3 1 2 | 33 18 | 21047 | -0.006103 | | 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.009080 | | 5 3 3 1 | 5 1 1 1 | 45 1 | 19648 | -0.008988 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.019639 | | 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | -0.013598 | | 5 3 3 1 | 24 2 1 1 | 64 2 | 19750 | -0.009704 | | 3 3 5 1 | 14 1 1 2 | 82 16 | 20930 | -0.012325 | | 7 4 1 2 | 2 3 1 1 | 2 33 | 22261 | 0.013297 | | 7 4 1 2 | 3 3 1 1 | 3 33 | 22262 | 0.006859 | | 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | 0.010349 | | 3 4 5 2 | 15 3 1 1 | 83 33 | 22342 | -0.008331 | | 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | 0.010103 | | 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.006117 | | 7 4 2 1 | 9 8 1 2 | 25 16 | 27191 | -0.006581 | | 7 4 2 1 | 10 8 1 2 | 26 16 | 27192 | -0.006433 | | 6 4 3 1 | 1 8 1 2 | 33 16 | 27199 | -0.007284 | | 6 4 3 1 | 12 8 1 2 | 44 16 | 27210 | 0.007061 | | 8 3 1 2 | 7 1 2 1 | 15 17 | 27237 | 0.006986 | | 4 3 5 2 | 1 15 1 1 | 49 31 | 28055 | 0.006581 | | 4 3 5 2 | 2 15 1 1 | 50 31 | 28056 | 0.006434 | | 8 2 1 3 | 1 1 1 1 | 1 32 | 28063 | 0.007284 | | 7 2 2 3 | 11 1 1 1 | 27 32 | 28089 | -0.007061 | | 6 2 3 3 | 7 1 1 1 | 39 32 | 28101 | -0.006986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.006039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8872 % Double Excitation Contribution : 5.1128 % ||T1||/||T2|| : 4.3080 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 | | 0.837021 | | 5 1 | 1 2 | 29 | | 0.379266 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.057192 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.062852 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.062852 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.057192 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.089780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045223 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5419510494 14.7472382286 2 0.5819521062 15.8357223537 3 0.5885360014 16.0148792563 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.519364691311011 @@ 5 2 -108.479363634522016 @@ 5 3 -108.472779739296186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4739 % Double Excitation Contribution (+/-): 0.1603 % / 0.3657 % ||T1||/||T2|| : 13.7512 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 | | -0.201843 | | 6 2 | 1 1 | 57 | | 0.603362 | | 6 2 | 2 1 | 58 | | 0.292752 | | 7 3 | 1 1 | 73 | | 0.603377 | | 7 3 | 2 1 | 74 | | 0.292759 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.003373 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.003018 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005337 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003230 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005337 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003230 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010078 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007417 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008213 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006594 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004671 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003179 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006937 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003407 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003126 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003947 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.008329 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003311 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003276 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007488 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005657 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003931 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003566 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004448 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003126 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003948 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007488 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005657 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003931 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003566 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004448 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.008329 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003311 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003276 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005476 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008214 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006943 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006594 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.003331 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003085 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004014 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003066 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.002991 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004616 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010079 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007417 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004671 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003179 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006938 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003407 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004918 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004019 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.002957 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004918 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004019 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.002957 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002903 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.002911 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.002978 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003150 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005616 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005615 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006193 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005027 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006193 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005026 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003151 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.003060 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003789 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004495 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006254 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004444 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.003756 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.006063 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003101 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.002979 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003401 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003075 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.003957 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.006061 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003100 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.003958 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005477 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003212 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002917 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002903 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.002911 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.002978 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006193 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005026 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003151 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005616 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003150 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003061 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006193 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005027 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003789 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004495 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005615 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.006061 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003100 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.003958 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005479 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003211 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004444 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003756 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006063 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003101 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.002979 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003401 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003075 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.003957 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006254 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002917 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003127 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003127 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005475 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006943 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004616 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.003331 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003085 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004014 | | 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003067 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.002991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.002901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.1418 % / 0.4036 % ||T1||/||T2|| : 13.5033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.646322 | | 6 2 | 2 1 | 58 | | 0.271346 | | 7 3 | 1 1 | 73 | | -0.646320 | | 7 3 | 2 1 | 74 | | -0.271338 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011158 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008178 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007737 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008972 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.005648 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005778 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005558 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003722 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004208 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003696 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.004787 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003613 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003484 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003592 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003277 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003005 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003525 | | 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003228 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003362 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004285 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003355 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004775 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005248 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005300 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005970 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004286 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004524 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004878 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003286 | | 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | -0.003229 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003362 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004285 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005248 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005300 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005969 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004287 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004525 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.004879 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003356 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004773 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007959 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007736 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008973 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007287 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004208 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003726 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003695 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.004787 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003613 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003592 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003277 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003005 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003525 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.005647 | | 7 3 3 3 | 2 2 1 1 | 74 71 | (+) 8124 | 0.003031 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011157 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008179 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003287 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005778 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005558 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003723 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003481 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003145 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003151 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003098 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005329 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006486 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005390 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004325 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004271 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004135 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004780 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004769 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.002983 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005395 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004542 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003087 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.005871 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003086 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003044 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | -0.003094 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003471 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004017 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003145 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003151 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003097 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004325 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004271 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005328 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006487 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005390 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004136 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004781 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005396 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004542 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003087 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005871 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003086 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003044 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003094 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003471 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004017 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004768 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.002983 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003484 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003195 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003162 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003479 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.003463 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.003353 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003483 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003195 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003162 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003479 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007961 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007286 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.003463 | | 8 2 1 3 | 6 1 2 1 | 14 32 | (+) 28076 | 0.003031 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003727 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.003353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0933 % Double Excitation Contribution (+/-): 0.2617 % / 0.6449 % ||T1||/||T2|| : 10.4543 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 | | -0.480758 | | 5 1 | 1 2 | 29 | | 0.798460 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022995 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019044 ******************************************************************************* -------------------------- 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 0.5067450663 13.7892346966 2 0.6777740447 18.4431699370 3 0.7776204484 21.1601287922 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.554570674389282 @@ 6 2 -108.383541696059538 @@ 6 3 -108.283695292278352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0944 % Double Excitation Contribution : 3.9056 % ||T1||/||T2|| : 4.9603 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 | | 0.933806 | | 6 1 | 2 2 | 18 | | 0.276625 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076357 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.058549 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.054469 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.049936 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.043345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7175 % Double Excitation Contribution : 4.2825 % ||T1||/||T2|| : 4.7277 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 | | 0.968599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.055001 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.066131 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.055374 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.066560 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059727 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.057758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4735 % Double Excitation Contribution : 3.5265 % ||T1||/||T2|| : 5.2304 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 | | 0.973399 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054472 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.059461 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.039118 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049941 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043487 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037558 ******************************************************************************* -------------------------- 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 0.4546325885 12.3711820394 2 0.6723823319 18.2964539691 3 0.7711731172 20.9846879836 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.606683152251350 @@ 6 2 -108.388933408834149 @@ 6 3 -108.290142623558310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0568 % Double Excitation Contribution (+/-): 0.2605 % / 0.6828 % ||T1||/||T2|| : 10.2479 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 | | 0.928977 | | 6 1 | 2 2 | 18 | | 0.344418 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027808 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.021183 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.023793 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.019802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6970 % Double Excitation Contribution (+/-): 0.3437 % / 0.9593 % ||T1||/||T2|| : 8.7032 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 | | 0.975032 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.027147 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.025082 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.032707 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.027422 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.022997 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.032762 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.028776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.3750 % / 0.8451 % ||T1||/||T2|| : 8.9978 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 | | 0.968721 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026895 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.022345 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.024738 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030951 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.025077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 ******************************************************************************* -------------------------- 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 0.5067450663 13.7892346966 2 0.6777740447 18.4431699370 3 0.7776204484 21.1601287922 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.554570674389268 @@ 7 2 -108.383541696059723 @@ 7 3 -108.283695292278324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0944 % Double Excitation Contribution : 3.9056 % ||T1||/||T2|| : 4.9603 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 | | 0.933806 | | 7 1 | 2 2 | 18 | | 0.276625 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.058549 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076357 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.043345 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.049936 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.054469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7175 % Double Excitation Contribution : 4.2825 % ||T1||/||T2|| : 4.7277 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 | | 0.968599 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.055374 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059727 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.066560 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.055001 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.066131 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.057758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4735 % Double Excitation Contribution : 3.5265 % ||T1||/||T2|| : 5.2304 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 | | 0.973399 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049941 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043487 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.039118 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054472 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061828 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.059461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037558 ******************************************************************************* -------------------------- 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 0.4546325885 12.3711820394 2 0.6723823319 18.2964539691 3 0.7711731172 20.9846879836 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.606683152251350 @@ 7 2 -108.388933408834333 @@ 7 3 -108.290142623558310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0568 % Double Excitation Contribution (+/-): 0.2605 % / 0.6828 % ||T1||/||T2|| : 10.2479 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 | | 0.928977 | | 7 1 | 2 2 | 18 | | 0.344418 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027808 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.019802 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.023793 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.021183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6970 % Double Excitation Contribution (+/-): 0.3437 % / 0.9593 % ||T1||/||T2|| : 8.7032 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 | | 0.975032 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.027422 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.022997 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.032762 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.027147 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.025082 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.032707 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.028776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.3750 % / 0.8451 % ||T1||/||T2|| : 8.9978 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 | | 0.968721 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.024738 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.025077 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026895 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030951 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.022345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 33 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 0.6153884079 16.7455704045 2 0.6273011904 17.0697337077 3 0.9913308614 26.9754849483 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.445927332871463 @@ 8 2 -108.434014550313321 @@ 8 3 -108.069984879343338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0243 % Double Excitation Contribution : 1.9757 % ||T1||/||T2|| : 7.0438 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 | | 0.654133 | | 6 3 | 2 1 | 34 | | 0.244695 | | 7 2 | 1 1 | 17 | | -0.654132 | | 7 2 | 2 1 | 18 | | -0.244695 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006519 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006398 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007178 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008319 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007023 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008657 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006224 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006678 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.012421 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007023 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006895 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.006895 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.006616 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006406 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008319 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007023 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.006894 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008657 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006224 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006678 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | 0.006616 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006406 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006519 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006399 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007178 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.012421 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007023 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.006895 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006484 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006478 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006430 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013858 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011099 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006020 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012167 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013856 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011102 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006020 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006688 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008655 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010121 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012166 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.005838 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.005837 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.013085 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.006898 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.013082 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.006896 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.008361 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.005725 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.008359 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.005724 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005929 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006484 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006478 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006430 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006020 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012167 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012165 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013856 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011103 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006688 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013858 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011100 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008654 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010121 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006020 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.013082 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.006896 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.005725 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.005837 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013086 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006899 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.005838 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.008359 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.005724 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.008361 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005930 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006517 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.006231 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006400 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.010413 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007023 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008184 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017791 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008863 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.010451 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007184 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.011865 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.012777 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007180 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.008880 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.010551 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007023 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006024 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012665 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011847 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006896 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010259 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007660 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.005911 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007777 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022572 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012965 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006517 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.006231 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006399 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010452 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007023 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006024 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022570 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012966 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010413 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.011863 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.012776 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007179 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.008881 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.010551 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007023 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008184 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012664 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011848 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006897 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010259 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007660 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.005911 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007777 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017790 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008864 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.005622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7209 % Double Excitation Contribution : 2.2791 % ||T1||/||T2|| : 6.5481 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 | | 0.660272 | | 6 3 | 2 1 | 34 | | 0.225574 | | 7 2 | 1 1 | 17 | | 0.660270 | | 7 2 | 2 1 | 18 | | 0.225573 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011236 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006269 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008700 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006973 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.007035 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013211 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007257 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.007585 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011236 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006269 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008700 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006973 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.007036 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | 0.007586 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.013211 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.007257 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006547 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006543 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006454 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009083 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008987 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012327 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014643 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013916 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011134 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.030139 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.014950 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.006104 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.019639 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013598 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.009704 | | 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.010351 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.013301 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.006861 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008330 | | 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | 0.010101 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006117 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006547 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006543 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.006454 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012327 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014644 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013916 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011135 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.030139 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.014949 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.006104 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009082 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.008987 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.019639 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.013598 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.009704 | | 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.010351 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013301 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006862 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.008330 | | 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | 0.010101 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006117 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006579 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.006487 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006434 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.010911 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007061 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008301 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.018621 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011117 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.010346 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009021 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006421 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006229 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.012749 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013327 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007286 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.009087 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.011108 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007127 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013460 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.012419 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006988 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010652 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008030 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.006131 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008054 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.023569 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.013293 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006579 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.006487 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006434 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010346 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007127 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.023567 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013294 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010911 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.012749 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.013327 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007286 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009087 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011108 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007061 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008301 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.013460 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012419 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006988 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010653 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008031 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.006131 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.008054 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018621 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011117 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009022 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006421 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.006039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5838 % Double Excitation Contribution : 3.4162 % ||T1||/||T2|| : 5.3172 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 | | 0.236695 | | 6 3 | 2 1 | 34 | | -0.647393 | | 7 2 | 1 1 | 17 | | -0.236718 | | 7 2 | 2 1 | 18 | | 0.647462 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.017257 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010250 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019659 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.013551 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.017256 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010252 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.013550 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019661 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.012422 | | 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.011331 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.011924 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.007660 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.020676 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.012419 | | 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | -0.011333 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.019446 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010521 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.016531 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.007660 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017379 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.010735 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012420 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.007660 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.020678 | | 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.011335 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.019445 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010521 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.012422 | | 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.011333 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.016532 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.011924 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.007661 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.010735 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.017377 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007640 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.016140 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.031879 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008696 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.016321 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.011492 | | 8 1 1 1 | 3 9 1 2 | 3 36 | 21619 | -0.007654 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.022948 | | 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | 0.009043 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.011583 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.034119 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.018918 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018193 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.029644 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.012127 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.018299 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.018971 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.015345 | | 7 1 2 1 | 15 8 1 2 | 31 35 | 21591 | -0.008804 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.012134 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.018495 | | 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.013758 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007975 | | 6 1 3 1 | 2 9 1 2 | 34 36 | 21650 | 0.007637 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034283 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.009515 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.026248 | | 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | 0.011949 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007640 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016319 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.034279 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.009515 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.016138 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.011583 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.026244 | | 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011948 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011492 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.034114 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.018915 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018190 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.029639 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.012126 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.018297 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.018969 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.015343 | | 7 2 2 2 | 15 13 1 1 | 31 67 | 23383 | 0.008803 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.012133 | | 7 2 2 2 | 2 14 1 1 | 18 68 | 23426 | 0.007653 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.018493 | | 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.013757 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007974 | | 6 2 3 2 | 2 14 1 1 | 34 68 | 23442 | -0.007637 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.031876 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008696 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.022945 | | 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.009042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.007393 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 33 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 0.5819530875 15.8357490561 2 0.6154249699 16.7465653070 3 0.9769149481 26.5832079926 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.479362653228463 @@ 8 2 -108.445890770874186 @@ 8 3 -108.084400792647017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.1418 % / 0.4036 % ||T1||/||T2|| : 13.5034 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 | | 0.646322 | | 6 3 | 2 1 | 34 | | 0.271342 | | 7 2 | 1 1 | 17 | | 0.646319 | | 7 2 | 2 1 | 18 | | 0.271341 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003363 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003769 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.002974 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003756 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003368 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003105 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004703 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003318 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003226 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003769 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.002974 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003727 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003756 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003368 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003105 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003226 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003363 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007960 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004703 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007287 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003318 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003031 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003145 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003150 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003097 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006488 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005388 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004324 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004271 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004136 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004781 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005327 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004769 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.002983 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005396 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004542 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003087 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003044 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003094 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003471 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.005869 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003084 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004017 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003145 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003150 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003097 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005327 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004324 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004271 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006487 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005388 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004136 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004781 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.005870 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003084 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005396 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004542 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003087 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003044 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003094 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003471 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004017 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004769 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.002983 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.003229 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003483 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003194 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004285 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003162 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005197 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003476 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008219 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004204 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004868 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003224 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005248 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005301 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004310 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005970 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003480 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004287 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004525 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.004879 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.003463 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005779 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005558 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003354 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003355 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004774 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003482 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.003722 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010674 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005270 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003229 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003483 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003194 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004285 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003162 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007287 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004868 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.003463 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003031 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010674 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005270 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005197 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005248 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005301 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004310 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005970 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003479 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004287 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004525 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004879 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003476 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005779 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005558 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003354 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003355 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004773 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003482 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003723 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007960 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008218 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004204 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003223 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2826 % Double Excitation Contribution (+/-): 0.1767 % / 0.5406 % ||T1||/||T2|| : 11.7644 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 | | 0.658232 | | 6 3 | 2 1 | 34 | | 0.246443 | | 7 2 | 1 1 | 17 | | -0.658230 | | 7 2 | 2 1 | 18 | | -0.246444 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003692 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | -0.003611 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005273 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003880 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003775 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005161 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.003469 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003804 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005273 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.003469 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004542 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003880 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003775 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003804 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.003693 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.003612 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008210 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.005161 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008084 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004577 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004473 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.007383 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004575 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004474 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.014819 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.007527 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008709 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.009819 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.004663 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006875 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004663 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.005053 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005043 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005152 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005622 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004642 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003531 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003857 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005151 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.007383 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004575 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.004474 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.014819 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007526 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004577 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004473 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.009819 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006874 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.005053 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003857 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005151 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005622 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004641 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003531 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005150 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005043 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003454 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.003692 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004554 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.005562 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.003609 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.008857 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005435 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004931 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004330 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005744 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.005965 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004562 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006426 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003612 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004468 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.004851 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005305 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003540 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006368 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005958 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003470 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003748 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005162 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003853 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003912 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.011442 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005547 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003454 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003692 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004554 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008084 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004931 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003540 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011441 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005547 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005562 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005744 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005964 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004562 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006426 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003612 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004468 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004851 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005305 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003609 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006368 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005958 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003470 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003749 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005163 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003854 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003912 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008210 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008857 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005435 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004331 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8273 % Double Excitation Contribution (+/-): 0.3352 % / 0.8375 % ||T1||/||T2|| : 9.1802 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 | | -0.270093 | | 6 3 | 2 1 | 34 | | 0.637106 | | 7 2 | 1 1 | 17 | | -0.270097 | | 7 2 | 2 1 | 18 | | 0.637117 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006730 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007301 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008624 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006493 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006730 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.015936 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007301 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | 0.008073 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006493 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006693 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008624 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006096 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005525 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005461 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005164 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010740 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005227 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009567 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005741 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005424 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005741 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.008397 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006311 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006169 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.010225 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004857 | | 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.005217 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005338 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005877 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006564 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (+) 9192 | -0.004333 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005227 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010738 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009569 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005424 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005526 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005461 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.008398 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005164 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.005470 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005229 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005338 | | 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.005217 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005877 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006563 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (+) 16563 | -0.004333 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006310 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006171 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.010226 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004857 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004662 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007912 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016428 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004621 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008472 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.004923 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | 0.006477 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.011544 | | 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | -0.004488 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.005856 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011380 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.017286 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006851 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009819 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007919 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009403 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.015069 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006271 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.009399 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010652 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009687 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.006252 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.007658 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.006552 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.006159 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.009430 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007024 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015886 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005033 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.013920 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005895 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004662 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006096 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008472 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015884 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005033 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007911 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.004923 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | -0.008072 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.005855 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.013921 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005895 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | 0.006476 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.011380 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.017286 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006850 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009818 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007919 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009403 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.015069 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.006271 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.009399 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010653 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009687 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.006252 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.007659 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.006551 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.006159 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.009431 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007023 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006692 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016427 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004621 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.015938 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.011545 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | -0.004487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.004332 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 : -109.0613157407260587 Iter. 1: Coupled cluster CCSD energy : -109.0605794024421868 Iter. 2: Coupled cluster CCSD energy : -109.0658836009510821 Iter. 3: Coupled cluster CCSD energy : -109.0660360648702607 Iter. 4: Coupled cluster CCSD energy : -109.0661073626337156 Iter. 5: Coupled cluster CCSD energy : -109.0661175813182240 Iter. 6: Coupled cluster CCSD energy : -109.0661200094295253 Iter. 7: Coupled cluster CCSD energy : -109.0661204116832153 Iter. 8: Coupled cluster CCSD energy : -109.0661204361068570 Iter. 9: Coupled cluster CCSD energy : -109.0661204269462559 CCSD energy converged to within 0.10D-07 is -109.066120426946 Final 2-norm of the CC vector function: 5.85189072D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7076717503 Total RSTAR energy: -109.0613157407 Total CCSD energy: -109.0661204269 +--------------------------------------------+ ! 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 0.6277156729 17.0810123504 2 0.6690204908 18.2049736188 3 0.7248987309 19.7254978806 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.438404754026763 @@ 1 2 -108.397099936170704 @@ 1 3 -108.341221696019403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8685 % Double Excitation Contribution : 5.1315 % ||T1||/||T2|| : 4.2997 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 | | 0.950321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058782 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.066704 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.058402 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.066704 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.058402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194801 Printed all double excitations greater than 0.045306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0134 % Double Excitation Contribution : 4.9866 % ||T1||/||T2|| : 4.3651 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 | | -0.384304 | | 5 5 | 1 1 | 85 | | 0.850875 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.067585 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.045298 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.054633 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.049636 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.054633 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.049636 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3640 % Double Excitation Contribution : 5.6360 % ||T1||/||T2|| : 4.0918 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 | | 0.845873 | | 5 5 | 1 1 | 85 | | 0.426104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.066685 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.047869 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.047869 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.064618 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.054271 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.064618 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.054271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047481 -------------------------- 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 0.5706187350 15.5273256355 2 0.6460000032 17.5785542878 3 0.7185168471 19.5518379864 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.495501691947524 @@ 1 2 -108.420120423706734 @@ 1 3 -108.347603579895505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8711 % Double Excitation Contribution (+/-): 0.3033 % / 0.8256 % ||T1||/||T2|| : 9.3586 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 | | 0.903706 | | 5 5 | 1 1 | 85 | | -0.362499 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.027284 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024502 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.027284 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4896 % Double Excitation Contribution (+/-): 0.2881 % / 1.2223 % ||T1||/||T2|| : 8.0752 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 | | 0.311876 | | 1 1 | 2 2 | 29 | | -0.548828 | | 5 5 | 1 1 | 85 | | 0.753698 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.030833 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025341 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1237 % Double Excitation Contribution (+/-): 0.4234 % / 1.4529 % ||T1||/||T2|| : 7.2316 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 | | 0.205211 | | 1 1 | 2 2 | 29 | | 0.809944 | | 5 5 | 1 1 | 85 | | 0.497114 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.028708 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.028242 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.028242 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.030626 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.030626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027396 ******************************************************************************* -------------------------- 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 0.5809855762 15.8094217353 2 0.6376060089 17.3501420833 3 0.7407297873 20.1562828371 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.485134850715085 @@ 2 2 -108.428514418027575 @@ 2 3 -108.325390639679071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5665 % Double Excitation Contribution : 6.4335 % ||T1||/||T2|| : 3.8136 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 | | 0.931976 | | 6 5 | 2 1 | 67 | | 0.223327 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074315 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.060021 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.054404 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.116463 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.073812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193460 Printed all double excitations greater than 0.050729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0039 % Double Excitation Contribution : 4.9961 % ||T1||/||T2|| : 4.3607 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 | | 0.965826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.078444 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.065207 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056768 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.064076 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0804 % Double Excitation Contribution : 3.9196 % ||T1||/||T2|| : 4.9510 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 | | 0.963741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060142 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.044785 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.040865 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049726 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.042179 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.040370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039596 ******************************************************************************* -------------------------- 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 0.4909116028 13.3583842368 2 0.6257773616 17.0282682152 3 0.7301383771 19.8680759066 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.575208824149556 @@ 2 2 -108.440343065389968 @@ 2 3 -108.335982049814902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7835 % Double Excitation Contribution (+/-): 0.2022 % / 1.0142 % ||T1||/||T2|| : 9.0114 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 | | 0.923679 | | 6 5 | 2 1 | 67 | | 0.350650 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.036275 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.029456 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025208 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.023976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5401 % Double Excitation Contribution (+/-): 0.3076 % / 1.1523 % ||T1||/||T2|| : 8.2157 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 | | 0.970717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.027177 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.032403 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028201 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.032840 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.027986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.2826 % / 0.9521 % ||T1||/||T2|| : 8.9437 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 | | 0.959256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022552 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022512 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- 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 0.5809855762 15.8094217353 2 0.6376060089 17.3501420833 3 0.7407297873 20.1562828371 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.485134850715085 @@ 3 2 -108.428514418027390 @@ 3 3 -108.325390639679057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5665 % Double Excitation Contribution : 6.4335 % ||T1||/||T2|| : 3.8136 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 | | 0.931976 | | 7 5 | 2 1 | 67 | | 0.223327 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.116463 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.073812 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.054404 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074315 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.060021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193460 Printed all double excitations greater than 0.050729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0039 % Double Excitation Contribution : 4.9961 % ||T1||/||T2|| : 4.3607 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 | | 0.965826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.078444 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.064076 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056782 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.065207 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0804 % Double Excitation Contribution : 3.9196 % ||T1||/||T2|| : 4.9510 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 | | 0.963741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.044785 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060142 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.040865 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049726 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.042179 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.040370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039596 ******************************************************************************* -------------------------- 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 0.4909116028 13.3583842368 2 0.6257773616 17.0282682152 3 0.7301383771 19.8680759066 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.575208824149570 @@ 3 2 -108.440343065389797 @@ 3 3 -108.335982049814874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7835 % Double Excitation Contribution (+/-): 0.2022 % / 1.0142 % ||T1||/||T2|| : 9.0114 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 | | 0.923679 | | 7 5 | 2 1 | 67 | | 0.350650 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.023976 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025208 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.036275 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.029456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5401 % Double Excitation Contribution (+/-): 0.3076 % / 1.1523 % ||T1||/||T2|| : 8.2157 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 | | 0.970717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.027177 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.032840 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.027986 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.032403 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.2826 % / 0.9521 % ||T1||/||T2|| : 8.9437 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 | | 0.959256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022512 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022552 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- 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 0.7704901443 20.9661033454 2 0.7746294208 21.0787387885 3 0.9828738812 26.7453588110 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.295630282686375 @@ 4 2 -108.291491006192189 @@ 4 3 -108.083246545754434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2025 % Double Excitation Contribution : 3.7975 % ||T1||/||T2|| : 5.0332 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 | | 0.689686 | | 3 2 | 1 1 | 17 | | 0.689686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040788 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2377 % Double Excitation Contribution : 3.7623 % ||T1||/||T2|| : 5.0576 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 | | 0.690035 | | 3 2 | 1 1 | 17 | | -0.690035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008026 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009377 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009377 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008026 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013213 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012702 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012010 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011791 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013215 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012699 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011791 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.018950 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.017216 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029210 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.021718 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013215 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011791 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012699 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012010 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013213 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011791 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012702 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.012593 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.012593 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.012593 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.012593 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.022393 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.011403 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.018950 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029210 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.017216 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.021718 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.022393 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.011403 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009018 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035551 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014456 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.018179 | | 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | 0.008806 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035551 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010649 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.019804 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.009588 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036637 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.018003 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.009589 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022048 | | 2 1 3 1 | 12 7 1 2 | 43 34 | 8386 | 0.007952 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.031292 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.013303 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.022739 | | 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | 0.007866 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012164 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.009588 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009018 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035551 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010649 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.019804 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036637 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018003 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.009589 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035551 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014456 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.018179 | | 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | -0.008806 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022048 | | 8 2 5 2 | 3 11 1 1 | 49 65 | 10066 | -0.007952 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.031292 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.013303 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.022739 | | 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | 0.007866 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012164 | | 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | -0.007865 | | 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | 0.007865 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.008332 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009432 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009459 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.028755 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.022210 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.008332 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008563 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.007909 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009432 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009459 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.028755 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.022210 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008563 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.007909 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010517 | | 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | -0.008706 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010517 | | 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | 0.008706 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.014131 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.012049 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.012449 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.012049 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.012449 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.012049 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.014131 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.012049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.007759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4221 % Double Excitation Contribution : 12.5779 % ||T1||/||T2|| : 2.6364 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 | | 0.933099 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.118647 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.203140 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.089353 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.089353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.187000 Printed all double excitations greater than 0.070931 ******************************************************************************* -------------------------- 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 0.7621878767 20.7401871519 2 0.7755488290 21.1037571589 3 0.9776998370 26.6045659070 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.303932550287527 @@ 4 2 -108.290571597969105 @@ 4 3 -108.088420589932113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8853 % Double Excitation Contribution (+/-): 0.2433 % / 0.8713 % ||T1||/||T2|| : 9.4188 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 | | 0.697664 | | 3 2 | 1 1 | 17 | | 0.697664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004439 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004439 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005656 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005648 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006687 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006356 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005833 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004550 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009059 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008412 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013480 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010259 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006687 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005833 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006356 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005656 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005648 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006496 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007065 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006496 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008129 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011406 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005431 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004659 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004550 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009059 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013480 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008412 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.010259 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008129 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.011406 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004659 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005431 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006283 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004609 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016551 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007567 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009209 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004669 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015326 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.004646 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005251 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009396 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009784 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012465 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019047 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008207 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009036 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004907 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009027 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011248 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011585 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016018 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005209 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006933 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007536 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011512 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004296 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006139 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006283 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004609 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015326 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005251 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009784 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004646 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012465 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019047 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008207 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009036 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004907 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016551 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007567 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009209 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004669 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009027 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011248 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011585 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016018 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005209 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006933 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007536 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011512 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004296 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006139 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009396 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.004634 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004719 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004670 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014131 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010872 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.004634 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004719 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004670 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.014131 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010872 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005099 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004280 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005099 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004280 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005354 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.007728 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006211 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005260 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005260 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005354 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.007728 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.004223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7958 % Double Excitation Contribution (+/-): 0.2534 % / 0.9508 % ||T1||/||T2|| : 9.0578 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 | | 0.699229 | | 3 2 | 1 1 | 17 | | -0.699229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005946 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004732 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004732 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005840 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005810 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005841 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005809 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005004 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.009647 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008739 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014356 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.011009 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.005841 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005809 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005840 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005810 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.005826 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005654 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.005420 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005654 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008793 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011833 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005684 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004677 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005004 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009647 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014356 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008739 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011009 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.008793 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.011833 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004677 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005684 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006394 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004593 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019122 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007714 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009427 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004714 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.016667 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.004739 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005066 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010601 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009855 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.004907 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012371 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019269 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007981 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008926 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.004907 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008995 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011232 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011460 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016068 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005165 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006946 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007470 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011569 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006194 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.004907 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006394 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004593 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016667 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005066 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009855 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004739 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012371 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019269 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007981 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008926 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004907 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019122 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007714 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009427 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004714 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008995 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011232 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011460 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016068 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005165 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006946 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007470 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011569 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006194 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010601 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.004601 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004592 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004588 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014098 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.011188 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.004601 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.004592 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004588 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.014098 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011188 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005098 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | 0.004401 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005098 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004401 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006208 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.008475 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.007875 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.004531 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.004926 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.004926 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006208 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008475 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007875 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.004389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5234 % Double Excitation Contribution (+/-): 0.2652 % / 1.2114 % ||T1||/||T2|| : 8.1685 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 | | 0.986225 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.033920 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.028870 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.033920 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.028870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024303 ******************************************************************************* -------------------------- 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 0.6130799232 16.6827533410 2 0.6193239099 16.8526608633 3 0.6495718879 17.6757502149 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.453040503768506 @@ 5 2 -108.446796517024254 @@ 5 3 -108.416548539000672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1777 % Double Excitation Contribution : 4.8223 % ||T1||/||T2|| : 4.4426 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 | | -0.445950 | | 5 1 | 1 2 | 29 | | 0.812074 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062220 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.070203 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.052568 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.049015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5546 % Double Excitation Contribution : 3.4454 % ||T1||/||T2|| : 5.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.654536 | | 6 2 | 2 1 | 58 | | 0.229172 | | 7 3 | 1 1 | 73 | | -0.654536 | | 7 3 | 2 1 | 74 | | -0.229172 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.052746 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.052746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8997 % Double Excitation Contribution : 6.1003 % ||T1||/||T2|| : 3.9234 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 | | 0.776143 | | 1 5 | 2 1 | 90 | | -0.221070 | | 5 1 | 1 2 | 29 | | 0.468848 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.057499 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.061073 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.061073 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.057499 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.080767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049397 ******************************************************************************* -------------------------- 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 0.5346071274 14.5473999439 2 0.5761175593 15.6769562550 3 0.5869625255 15.9720627978 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.531513299589378 @@ 5 2 -108.490002867689768 @@ 5 3 -108.479157901461022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3825 % Double Excitation Contribution (+/-): 0.1523 % / 0.4651 % ||T1||/||T2|| : 12.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.606555 | | 6 2 | 2 1 | 58 | | 0.297223 | | 7 3 | 1 1 | 73 | | 0.606555 | | 7 3 | 2 1 | 74 | | 0.297223 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.003495 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005244 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003296 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005244 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003296 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009873 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006881 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007474 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005801 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005068 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003747 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006944 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003708 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003156 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003588 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.009260 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003728 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003824 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006086 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005611 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004524 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003509 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004173 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003156 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003588 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006086 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005611 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004524 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003509 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004173 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.009260 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003728 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003824 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005262 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007474 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007203 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005801 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003586 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.003999 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003208 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004871 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009873 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006881 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005068 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003747 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006944 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003708 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005416 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004460 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003581 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005416 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004460 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003581 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003225 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003370 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004117 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007739 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003172 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007739 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003173 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003735 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003771 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007105 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005819 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007105 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005817 | | 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003259 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004118 | | 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003258 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004339 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004345 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005665 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003735 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004538 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004262 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005339 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003940 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007614 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004313 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003541 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003523 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004012 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004967 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003379 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007613 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004312 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004969 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003379 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005331 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003223 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003562 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003768 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003467 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003225 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003370 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007105 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005817 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004118 | | 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003258 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003173 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007739 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003172 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003735 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003771 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004117 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004339 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007105 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005819 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004345 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005665 | | 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003259 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007739 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003735 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007613 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004312 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003379 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004969 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005332 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003222 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004262 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005339 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003940 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007614 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004313 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003541 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003523 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004012 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004967 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003379 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004538 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003562 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003768 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003467 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003157 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003157 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005262 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007203 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004871 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003586 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.003999 | | 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1258 % / 0.5263 % ||T1||/||T2|| : 12.3432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.644447 | | 6 2 | 2 1 | 58 | | 0.274784 | | 7 3 | 1 1 | 73 | | -0.644447 | | 7 3 | 2 1 | 74 | | -0.274784 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010751 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007362 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006621 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009495 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006285 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005912 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006160 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004322 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.003973 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004397 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005287 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003993 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003558 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003700 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003590 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003764 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003914 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003432 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005387 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004684 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.004816 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003780 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006403 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004880 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004243 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004906 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003914 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004684 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004816 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003780 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.006403 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004880 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004243 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.004906 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003432 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005387 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006136 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006621 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009495 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006024 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.003973 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003407 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004397 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005287 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003993 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003700 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003590 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003764 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006285 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010751 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007362 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005912 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006160 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004322 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003558 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003474 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003499 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004085 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007702 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003311 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003673 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007457 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006316 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004331 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004767 | | 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003252 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004479 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004535 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006030 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003391 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003423 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004204 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003986 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005304 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004602 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005067 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006264 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004522 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007559 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004440 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003260 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003320 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004401 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005080 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003492 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003748 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003240 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003474 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003499 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004331 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004767 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007702 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003311 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003423 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004204 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003673 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004085 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.004479 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007457 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006316 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004535 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006030 | | 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | 0.003252 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003391 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003260 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005067 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006264 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004522 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007559 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004440 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003320 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004401 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005080 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003492 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003986 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005304 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004602 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003748 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | -0.003240 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003455 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004118 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004022 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005453 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004750 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004930 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003614 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003455 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004118 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004022 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005453 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006136 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006024 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004750 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003407 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004930 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9449 % Double Excitation Contribution (+/-): 0.2083 % / 0.8468 % ||T1||/||T2|| : 9.6838 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 | | -0.528792 | | 5 1 | 1 2 | 29 | | 0.775120 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022091 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020544 ******************************************************************************* -------------------------- 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 0.5046722750 13.7328311764 2 0.6776233451 18.4390691932 3 0.7752862012 21.0966106944 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.561448151899370 @@ 6 2 -108.388497081845216 @@ 6 3 -108.290834225713937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8537 % Double Excitation Contribution : 5.1463 % ||T1||/||T2|| : 4.2932 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 | | 0.925330 | | 6 1 | 2 2 | 18 | | 0.282447 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097276 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.047429 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.062468 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.064630 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.052049 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194786 Printed all double excitations greater than 0.045371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6204 % Double Excitation Contribution : 5.3796 % ||T1||/||T2|| : 4.1939 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 | | 0.961508 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.059646 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.068474 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.059992 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.069901 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.051667 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.062782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8319 % Double Excitation Contribution : 4.1681 % ||T1||/||T2|| : 4.7950 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 | | 0.969240 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042502 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045721 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.062169 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.044021 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.041319 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.050101 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040832 ******************************************************************************* -------------------------- 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 0.4528135995 12.3216848317 2 0.6705866849 18.2475919295 3 0.7688660594 20.9219097482 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.613306827437100 @@ 6 2 -108.395533742023730 @@ 6 3 -108.297254367551119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8866 % Double Excitation Contribution (+/-): 0.2202 % / 0.8932 % ||T1||/||T2|| : 9.4243 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 | | 0.925583 | | 6 1 | 2 2 | 18 | | 0.350366 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033454 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.022155 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.027586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4565 % Double Excitation Contribution (+/-): 0.2322 % / 1.3113 % ||T1||/||T2|| : 7.9866 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 | | 0.971271 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.029641 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035148 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.029941 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.034792 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.035901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.3071 % / 1.0173 % ||T1||/||T2|| : 8.6316 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 | | 0.970513 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024944 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.025920 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 ******************************************************************************* -------------------------- 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 0.5046722750 13.7328311764 2 0.6776233451 18.4390691932 3 0.7752862012 21.0966106944 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.561448151899384 @@ 7 2 -108.388497081845031 @@ 7 3 -108.290834225713951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8537 % Double Excitation Contribution : 5.1463 % ||T1||/||T2|| : 4.2932 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 | | 0.925330 | | 7 1 | 2 2 | 18 | | 0.282447 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.062468 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097276 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.047429 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046481 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.052049 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.064630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194786 Printed all double excitations greater than 0.045371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6204 % Double Excitation Contribution : 5.3796 % ||T1||/||T2|| : 4.1939 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 | | 0.961508 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.059992 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.051667 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.069901 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.059646 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.068474 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.062782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8319 % Double Excitation Contribution : 4.1681 % ||T1||/||T2|| : 4.7950 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 | | 0.969240 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042502 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.041319 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.050101 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.044021 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045721 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053440 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.062169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040832 ******************************************************************************* -------------------------- 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 0.4528135995 12.3216848317 2 0.6705866849 18.2475919295 3 0.7688660594 20.9219097482 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.613306827437114 @@ 7 2 -108.395533742023559 @@ 7 3 -108.297254367551162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8866 % Double Excitation Contribution (+/-): 0.2202 % / 0.8932 % ||T1||/||T2|| : 9.4243 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 | | 0.925583 | | 7 1 | 2 2 | 18 | | 0.350366 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033454 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.027586 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.022155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4565 % Double Excitation Contribution (+/-): 0.2322 % / 1.3113 % ||T1||/||T2|| : 7.9866 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 | | 0.971271 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.029941 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.034792 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.029641 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035148 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.035901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.3071 % / 1.0173 % ||T1||/||T2|| : 8.6316 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 | | 0.970513 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024944 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.025920 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 ******************************************************************************* -------------------------- 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 0.6104023282 16.6098922759 2 0.6193239100 16.8526608644 3 0.9864603924 26.8429527468 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.455718098723594 @@ 8 2 -108.446796516982346 @@ 8 3 -108.079660034497238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4963 % Double Excitation Contribution : 2.5037 % ||T1||/||T2|| : 6.2403 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 | | 0.651012 | | 6 3 | 2 1 | 34 | | 0.247477 | | 7 2 | 1 1 | 17 | | -0.651012 | | 7 2 | 2 1 | 18 | | -0.247477 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008083 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008094 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011089 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007360 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009366 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009173 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006785 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006810 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013059 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009366 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007542 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009851 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007286 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.006888 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007156 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007360 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009366 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009851 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007286 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009173 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006785 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006810 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.006888 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007156 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008083 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008094 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011089 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.013059 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009366 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007542 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007128 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006986 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014965 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012581 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007649 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006547 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016063 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.006544 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.008470 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.009463 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014963 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012585 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007648 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.009317 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008753 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.012329 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006798 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016063 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.008469 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006404 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006404 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015986 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009322 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015984 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009320 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010391 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.006925 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010388 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006922 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008217 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006923 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007128 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006986 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007648 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016063 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.006544 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016063 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006547 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.008469 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.009463 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014963 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012585 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.009317 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014965 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012581 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008753 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.012329 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007649 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006798 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.008470 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015984 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009320 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.006925 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006404 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015986 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009322 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006404 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010388 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006922 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010391 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008217 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006923 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008082 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008096 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.007911 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009366 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010456 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014026 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009618 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.007772 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007497 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.010972 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.013661 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011090 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.010098 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.010609 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009366 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007323 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.013031 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.013054 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009852 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010925 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007323 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.008877 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007284 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.020904 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015317 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008082 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008096 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.007772 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009366 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007323 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.020904 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015317 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.007911 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.010972 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.013661 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011090 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.010098 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.010609 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009366 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010456 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.013031 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.013054 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009852 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010925 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007323 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.008877 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007284 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014026 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009618 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.006329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5546 % Double Excitation Contribution : 3.4454 % ||T1||/||T2|| : 5.2938 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 | | 0.654536 | | 6 3 | 2 1 | 34 | | 0.229172 | | 7 2 | 1 1 | 17 | | 0.654536 | | 7 2 | 2 1 | 18 | | 0.229172 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052746 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3893 % Double Excitation Contribution : 4.6107 % ||T1||/||T2|| : 4.5485 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 | | 0.238810 | | 6 3 | 2 1 | 34 | | -0.641503 | | 7 2 | 1 1 | 17 | | -0.238832 | | 7 2 | 2 1 | 18 | | 0.641567 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.045715 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.045711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042945 ******************************************************************************* -------------------------- 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 0.5761178422 15.6769639541 2 0.6063374929 16.4992824803 3 0.9713667129 26.4322328335 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.490002584755416 @@ 8 2 -108.459782934043460 @@ 8 3 -108.094753714045751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1258 % / 0.5263 % ||T1||/||T2|| : 12.3434 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 | | 0.644444 | | 6 3 | 2 1 | 34 | | 0.274790 | | 7 2 | 1 1 | 17 | | 0.644444 | | 7 2 | 2 1 | 18 | | 0.274790 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003656 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003827 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003860 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004600 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003653 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003395 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003656 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003407 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003827 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003860 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003395 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006136 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004600 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006024 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003653 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003474 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003499 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007458 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006314 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004086 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.003251 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003312 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003421 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.003677 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004329 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004768 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004477 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004536 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006030 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003391 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007702 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004205 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003988 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005303 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004601 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003260 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005067 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006264 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004522 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003320 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004400 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007558 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004439 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005081 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003493 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003747 | | 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.003239 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003474 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003499 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007702 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003312 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004205 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.003677 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004329 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004768 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004477 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007458 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006314 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004536 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006030 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004086 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.003251 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003391 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003421 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007558 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004439 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003493 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003260 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005067 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006264 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004522 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003320 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004400 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005081 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003988 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005303 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004601 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003747 | | 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.003239 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003455 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004117 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003914 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004023 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.004545 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004321 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006685 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004577 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.003749 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003425 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004685 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.004817 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003780 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.006403 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005454 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004880 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004243 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.004906 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004750 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003519 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005913 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006160 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004931 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003431 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005386 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003557 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004322 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003613 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010688 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006157 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003455 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004117 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003914 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004023 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006024 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003749 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004750 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003519 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010688 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006157 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.004545 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004685 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.004817 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003780 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006403 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005454 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004880 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004243 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004906 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004321 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005913 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006160 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004931 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003431 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005386 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003557 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004322 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003613 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006136 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006685 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004577 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003425 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.1557 % / 0.8733 % ||T1||/||T2|| : 9.8073 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 | | 0.654968 | | 6 3 | 2 1 | 34 | | 0.251673 | | 7 2 | 1 1 | 17 | | -0.654968 | | 7 2 | 2 1 | 18 | | -0.251673 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.026813 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.026813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.2778 % / 1.2471 % ||T1||/||T2|| : 8.0361 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 | | -0.274274 | | 6 3 | 2 1 | 34 | | 0.632020 | | 7 2 | 1 1 | 17 | | -0.274270 | | 7 2 | 2 1 | 18 | | 0.632010 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.025269 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024697 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 : -109.0661204269462559 Iter. 1: Coupled cluster CC3 energy : -109.0792681057026385 Iter. 2: Coupled cluster CC3 energy : -109.0790882047182180 Iter. 3: Coupled cluster CC3 energy : -109.0793683742828506 Iter. 4: Coupled cluster CC3 energy : -109.0793700125318111 Iter. 5: Coupled cluster CC3 energy : -109.0793697763121912 Iter. 6: Coupled cluster CC3 energy : -109.0793698853730262 Iter. 7: Coupled cluster CC3 energy : -109.0793700614554353 Iter. 8: Coupled cluster CC3 energy : -109.0793700567080435 CC3 energy converged to within 0.10D-07 is -109.079370056708 Final 2-norm of the CC vector function: 8.64035128D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7076717503 Total RSTAR energy: -109.0661204269 Total CC3 energy: -109.0793700567 +--------------------------------------------+ ! 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= 0.724899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6243159050 16.9884999603 2 0.6671237478 18.1533606177 3 0.7219138555 19.6442752872 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.455054151672329 @@ 1 2 -108.412246308880199 @@ 1 3 -108.357456201255474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3380 % Double Excitation Contribution : 6.6620 % ||T1||/||T2|| : 3.7431 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 | | 0.942935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072554 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.079037 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065576 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.079037 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7561 % Double Excitation Contribution : 6.2439 % ||T1||/||T2|| : 3.8750 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 | | -0.387215 | | 5 5 | 1 1 | 85 | | 0.842742 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.078263 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051786 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065632 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056306 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065632 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056306 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.193655 Printed all double excitations greater than 0.049976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5339 % Double Excitation Contribution : 7.4661 % ||T1||/||T2|| : 3.5205 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 | | 0.836172 | | 5 5 | 1 1 | 85 | | 0.426236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.080862 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060323 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060323 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076021 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.060655 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076021 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.060655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054648 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= 0.721914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624312 16.988396 2 0.667122 18.153320 3 0.721911 19.644194 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.357459170337250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3380 % Double Excitation Contribution : 6.6620 % ||T1||/||T2|| : 3.7431 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 | | 0.942934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072554 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.079038 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065576 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.079038 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7561 % Double Excitation Contribution : 6.2439 % ||T1||/||T2|| : 3.8750 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 | | -0.387196 | | 5 5 | 1 1 | 85 | | 0.842747 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.078265 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051787 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065632 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056306 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065632 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056306 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.193655 Printed all double excitations greater than 0.049976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5340 % Double Excitation Contribution : 7.4660 % ||T1||/||T2|| : 3.5205 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 | | 0.836182 | | 5 5 | 1 1 | 85 | | 0.426217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.080863 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060322 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060322 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076022 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.060655 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076022 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.060655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054648 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= 0.667122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624343 16.989244 2 0.667144 18.153912 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.412226064270442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3718 % Double Excitation Contribution : 6.6282 % ||T1||/||T2|| : 3.7533 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 | | 0.943130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072189 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.078775 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065456 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.078775 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.193258 Printed all double excitations greater than 0.051491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7834 % Double Excitation Contribution : 6.2166 % ||T1||/||T2|| : 3.8841 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 | | -0.387169 | | 5 5 | 1 1 | 85 | | 0.842924 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.077980 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051614 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065400 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056197 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065400 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056197 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049866 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624366 16.989850 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.455004524317559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3954 % Double Excitation Contribution : 6.6046 % ||T1||/||T2|| : 3.7604 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 | | 0.943259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071935 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.078593 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065372 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.078593 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051399 -------------------------- 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= 0.718517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5683684422 15.4660920523 2 0.6445393565 17.5388080670 3 0.7157989470 19.4778801635 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.511001614552796 @@ 1 2 -108.434830700250501 @@ 1 3 -108.363571109721406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5751 % Double Excitation Contribution (+/-): 0.3950 % / 1.0298 % ||T1||/||T2|| : 8.3176 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 | | 0.904000 | | 5 5 | 1 1 | 85 | | -0.358509 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031739 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027229 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031739 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution (+/-): 0.3761 % / 1.5852 % ||T1||/||T2|| : 7.0702 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 | | 0.298523 | | 1 1 | 2 2 | 29 | | -0.548039 | | 5 5 | 1 1 | 85 | | 0.756591 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037824 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030673 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4628 % Double Excitation Contribution (+/-): 0.5720 % / 1.9652 % ||T1||/||T2|| : 6.1978 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 | | 0.198767 | | 1 1 | 2 2 | 29 | | 0.807633 | | 5 5 | 1 1 | 85 | | 0.495838 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.034027 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035453 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035453 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036227 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031857 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= 0.715799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568365 15.465985 2 0.644532 17.538611 3 0.715788 19.477595 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.363581590760916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5751 % Double Excitation Contribution (+/-): 0.3950 % / 1.0299 % ||T1||/||T2|| : 8.3175 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 | | 0.904011 | | 5 5 | 1 1 | 85 | | -0.358482 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031740 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027230 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031740 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution (+/-): 0.3761 % / 1.5852 % ||T1||/||T2|| : 7.0702 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 | | 0.298504 | | 1 1 | 2 2 | 29 | | -0.548011 | | 5 5 | 1 1 | 85 | | 0.756619 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037825 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030674 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4628 % Double Excitation Contribution (+/-): 0.5720 % / 1.9652 % ||T1||/||T2|| : 6.1979 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 | | 0.198748 | | 1 1 | 2 2 | 29 | | 0.807657 | | 5 5 | 1 1 | 85 | | 0.495807 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.034027 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035452 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035452 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036227 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031857 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= 0.644532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568391 15.466708 2 0.644546 17.538977 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.434824486037272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5821 % Double Excitation Contribution (+/-): 0.3926 % / 1.0253 % ||T1||/||T2|| : 8.3383 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 | | 0.904069 | | 5 5 | 1 1 | 85 | | -0.358450 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031638 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027184 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031638 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0511 % Double Excitation Contribution (+/-): 0.3736 % / 1.5753 % ||T1||/||T2|| : 7.0931 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 | | 0.298701 | | 1 1 | 2 2 | 29 | | -0.547961 | | 5 5 | 1 1 | 85 | | 0.756664 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037597 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030534 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027920 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568418 15.467453 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.510951595005409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5891 % Double Excitation Contribution (+/-): 0.3903 % / 1.0206 % ||T1||/||T2|| : 8.3593 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 | | 0.904137 | | 5 5 | 1 1 | 85 | | -0.358380 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031535 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027136 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031535 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023756 ******************************************************************************* -------------------------- 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= 0.740730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5790040671 15.7555021301 2 0.6351451985 17.2831800259 3 0.7345491356 19.9880987503 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.500365989568323 @@ 2 2 -108.444224858194488 @@ 2 3 -108.344820921095405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6489 % Double Excitation Contribution : 8.3511 % ||T1||/||T2|| : 3.3128 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 | | 0.921788 | | 6 5 | 2 1 | 67 | | 0.222327 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.090032 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068829 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063770 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.139484 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5862 % Double Excitation Contribution : 6.4138 % ||T1||/||T2|| : 3.8199 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 | | 0.958628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094866 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050913 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076690 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063567 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074832 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193480 Printed all double excitations greater than 0.050651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution : 4.9775 % ||T1||/||T2|| : 4.3693 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 | | 0.958968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070331 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053954 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048240 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.058398 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050042 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044621 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= 0.734549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579007 15.755576 2 0.635148 17.283247 3 0.734556 19.988282 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.344814176291138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6489 % Double Excitation Contribution : 8.3511 % ||T1||/||T2|| : 3.3128 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 | | 0.921787 | | 6 5 | 2 1 | 67 | | 0.222330 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.090033 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068829 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063769 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.139484 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5894 % Double Excitation Contribution : 6.4106 % ||T1||/||T2|| : 3.8209 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 | | 0.958645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094830 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050897 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076669 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063556 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074813 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193483 Printed all double excitations greater than 0.050638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution : 4.9775 % ||T1||/||T2|| : 4.3693 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 | | 0.958967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070331 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053954 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048239 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.058398 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050041 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044621 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= 0.635148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579096 15.758002 2 0.635179 17.284107 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 -108.444190776567197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7135 % Double Excitation Contribution : 8.2865 % ||T1||/||T2|| : 3.3268 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 | | 0.922154 | | 6 5 | 2 1 | 67 | | 0.222257 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.089486 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068590 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063527 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.138717 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191534 Printed all double excitations greater than 0.057572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6424 % Double Excitation Contribution : 6.3576 % ||T1||/||T2|| : 3.8379 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 | | 0.958916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094137 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050568 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076270 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063368 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074446 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.062998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050429 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579143 15.759288 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.500226859483348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7458 % Double Excitation Contribution : 8.2542 % ||T1||/||T2|| : 3.3339 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 | | 0.922337 | | 6 5 | 2 1 | 67 | | 0.222224 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.089216 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068469 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063409 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.138337 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.083951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057460 ******************************************************************************* -------------------------- 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= 0.730138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4905855953 13.3495131205 2 0.6240321881 16.9807796288 3 0.7247874944 19.7224709820 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.588784461446366 @@ 2 2 -108.455337868642943 @@ 2 3 -108.354582562260589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4805 % Double Excitation Contribution (+/-): 0.2486 % / 1.2709 % ||T1||/||T2|| : 8.0505 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 | | 0.921940 | | 6 5 | 2 1 | 67 | | 0.351328 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043579 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033766 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1276 % Double Excitation Contribution (+/-): 0.3991 % / 1.4733 % ||T1||/||T2|| : 7.2393 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 | | 0.968232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037947 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031493 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038242 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4098 % Double Excitation Contribution (+/-): 0.3705 % / 1.2197 % ||T1||/||T2|| : 7.8668 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 | | 0.958447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026623 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027162 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.026020 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025220 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= 0.724787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490581 13.349376 2 0.624019 16.980430 3 0.724785 19.722397 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.354585291765588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4805 % Double Excitation Contribution (+/-): 0.2486 % / 1.2709 % ||T1||/||T2|| : 8.0505 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 | | 0.921940 | | 6 5 | 2 1 | 67 | | 0.351327 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043579 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033766 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1276 % Double Excitation Contribution (+/-): 0.3991 % / 1.4733 % ||T1||/||T2|| : 7.2393 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 | | 0.968234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037947 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031493 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038242 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4099 % Double Excitation Contribution (+/-): 0.3705 % / 1.2196 % ||T1||/||T2|| : 7.8669 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 | | 0.958449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026623 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027162 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.026020 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025220 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= 0.624019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490651 13.351291 2 0.624041 16.981012 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.455329319581892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4902 % Double Excitation Contribution (+/-): 0.2473 % / 1.2626 % ||T1||/||T2|| : 8.0767 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 | | 0.922026 | | 6 5 | 2 1 | 67 | | 0.351220 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043344 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033658 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029522 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1428 % Double Excitation Contribution (+/-): 0.3957 % / 1.4615 % ||T1||/||T2|| : 7.2695 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 | | 0.968334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032858 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037755 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031404 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038054 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027256 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490733 13.353517 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.588637322485084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5015 % Double Excitation Contribution (+/-): 0.2457 % / 1.2528 % ||T1||/||T2|| : 8.1076 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 | | 0.922130 | | 6 5 | 2 1 | 67 | | 0.351091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043073 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033527 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029315 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024483 ******************************************************************************* -------------------------- 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= 0.740730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5790040671 15.7555021301 2 0.6351451985 17.2831800259 3 0.7345491356 19.9880987503 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.500365989568309 @@ 3 2 -108.444224858194175 @@ 3 3 -108.344820921095405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6489 % Double Excitation Contribution : 8.3511 % ||T1||/||T2|| : 3.3128 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 | | 0.921788 | | 7 5 | 2 1 | 67 | | 0.222327 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.139484 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084356 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063770 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.090032 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5862 % Double Excitation Contribution : 6.4138 % ||T1||/||T2|| : 3.8199 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 | | 0.958628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094866 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050913 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074832 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063184 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076690 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193480 Printed all double excitations greater than 0.050651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution : 4.9775 % ||T1||/||T2|| : 4.3693 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 | | 0.958968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053954 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070331 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048240 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.058398 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050042 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044621 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= 0.734549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579007 15.755576 2 0.635148 17.283247 3 0.734556 19.988282 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.344814176291123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6489 % Double Excitation Contribution : 8.3511 % ||T1||/||T2|| : 3.3128 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 | | 0.921787 | | 7 5 | 2 1 | 67 | | 0.222330 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.139484 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084356 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063769 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.090033 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5894 % Double Excitation Contribution : 6.4106 % ||T1||/||T2|| : 3.8209 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 | | 0.958645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094830 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050897 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074813 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063173 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076669 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193483 Printed all double excitations greater than 0.050638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution : 4.9775 % ||T1||/||T2|| : 4.3693 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 | | 0.958967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053954 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070331 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048239 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.058398 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050041 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044621 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= 0.635148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579096 15.758002 2 0.635179 17.284107 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 -108.444190776566899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7135 % Double Excitation Contribution : 8.2865 % ||T1||/||T2|| : 3.3268 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 | | 0.922154 | | 7 5 | 2 1 | 67 | | 0.222257 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.138717 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084087 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063527 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.089486 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191534 Printed all double excitations greater than 0.057572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6424 % Double Excitation Contribution : 6.3576 % ||T1||/||T2|| : 3.8379 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 | | 0.958916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094137 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050568 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074446 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.062998 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076270 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050429 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579143 15.759288 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.500226859483348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7458 % Double Excitation Contribution : 8.2542 % ||T1||/||T2|| : 3.3339 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 | | 0.922337 | | 7 5 | 2 1 | 67 | | 0.222224 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.138337 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.083951 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063409 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.089216 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057460 ******************************************************************************* -------------------------- 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= 0.730138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4905855953 13.3495131205 2 0.6240321881 16.9807796288 3 0.7247874944 19.7224709820 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.588784461446366 @@ 3 2 -108.455337868642673 @@ 3 3 -108.354582562260589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4805 % Double Excitation Contribution (+/-): 0.2486 % / 1.2709 % ||T1||/||T2|| : 8.0505 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 | | 0.921940 | | 7 5 | 2 1 | 67 | | 0.351328 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026547 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043579 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1276 % Double Excitation Contribution (+/-): 0.3991 % / 1.4733 % ||T1||/||T2|| : 7.2393 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 | | 0.968232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038242 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031114 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037947 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4098 % Double Excitation Contribution (+/-): 0.3705 % / 1.2197 % ||T1||/||T2|| : 7.8668 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 | | 0.958447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027162 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026623 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.026020 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025220 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= 0.724787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490581 13.349376 2 0.624019 16.980430 3 0.724785 19.722397 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.354585291765588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4805 % Double Excitation Contribution (+/-): 0.2486 % / 1.2709 % ||T1||/||T2|| : 8.0505 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 | | 0.921940 | | 7 5 | 2 1 | 67 | | 0.351327 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026547 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043579 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1276 % Double Excitation Contribution (+/-): 0.3991 % / 1.4733 % ||T1||/||T2|| : 7.2393 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 | | 0.968234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038242 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031114 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037947 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4099 % Double Excitation Contribution (+/-): 0.3705 % / 1.2196 % ||T1||/||T2|| : 7.8669 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 | | 0.958449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027162 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026623 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.026020 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025220 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= 0.624019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490651 13.351291 2 0.624041 16.981012 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.455329319581637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4902 % Double Excitation Contribution (+/-): 0.2473 % / 1.2626 % ||T1||/||T2|| : 8.0767 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 | | 0.922026 | | 7 5 | 2 1 | 67 | | 0.351220 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026477 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029522 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043344 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1428 % Double Excitation Contribution (+/-): 0.3957 % / 1.4615 % ||T1||/||T2|| : 7.2695 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 | | 0.968334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032858 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038054 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031029 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037755 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027256 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490733 13.353517 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.588637322485070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5015 % Double Excitation Contribution (+/-): 0.2457 % / 1.2528 % ||T1||/||T2|| : 8.1076 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 | | 0.922130 | | 7 5 | 2 1 | 67 | | 0.351091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026396 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029315 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043073 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024483 ******************************************************************************* -------------------------- 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= 0.982874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7646251074 20.8065075753 2 0.7686556709 20.9161847858 3 0.9466647055 25.7600570185 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.314744949260856 @@ 4 2 -108.310714385818088 @@ 4 3 -108.132705351240816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1531 % Double Excitation Contribution : 4.8469 % ||T1||/||T2|| : 4.4308 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 | | 0.685985 | | 3 2 | 1 1 | 17 | | 0.685985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047343 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045596 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044965 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045596 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044965 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1279 % Double Excitation Contribution : 4.8721 % ||T1||/||T2|| : 4.4187 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 | | 0.686079 | | 3 2 | 1 1 | 17 | | -0.686079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009859 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009859 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014304 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013058 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013786 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012830 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014306 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013055 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012830 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020452 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018301 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035820 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025622 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014306 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012830 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013055 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013786 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014304 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012830 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013058 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014113 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014113 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014113 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014113 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027674 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013634 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020452 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035820 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018301 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025622 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027674 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013634 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009544 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042621 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015400 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.020054 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042621 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011426 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.022073 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010647 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044144 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022254 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010647 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.024003 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.037143 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014872 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024934 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012807 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010647 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009544 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042621 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011426 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.022073 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044144 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022254 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010647 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042621 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015400 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.020054 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.024003 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.037143 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014872 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024934 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012807 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.010020 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009917 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009990 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.036046 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026684 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.010020 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009112 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009917 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009990 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.036046 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026684 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009112 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.011007 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.011007 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016426 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013262 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014168 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013262 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014168 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013262 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016426 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.008829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7331 % Double Excitation Contribution : 74.2669 % ||T1||/||T2|| : 0.5886 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 | | 0.504803 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.399444 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.613076 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.247258 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.247258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.101456 Printed all double excitations greater than 0.172356 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= 0.946665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.764693 20.808343 2 0.768724 20.918049 3 0.947397 25.779984 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= 0.947397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.764692 20.808320 2 0.768723 20.918026 3 0.947383 25.779591 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.131987499348725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1685 % Double Excitation Contribution : 4.8315 % ||T1||/||T2|| : 4.4382 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 | | 0.686040 | | 3 2 | 1 1 | 17 | | 0.686040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047241 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045493 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044840 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045493 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044840 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1441 % Double Excitation Contribution : 4.8559 % ||T1||/||T2|| : 4.4264 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 | | 0.686137 | | 3 2 | 1 1 | 17 | | -0.686137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009856 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009856 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014294 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013058 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013763 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012817 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014296 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013055 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012817 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020436 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018292 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035694 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025562 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014296 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012817 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013055 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013763 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014294 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012817 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013058 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014095 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014095 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014095 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014095 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027603 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013612 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020436 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035694 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018292 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025562 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027603 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013612 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009544 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042519 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015392 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.020040 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042519 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011419 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.022054 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010634 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044019 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022190 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010634 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.023985 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.037047 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014850 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024909 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012804 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010634 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009544 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042519 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011419 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.022054 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044019 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022190 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010634 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042519 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015392 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.020040 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.023985 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.037047 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014850 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024909 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012804 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.010008 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009912 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009985 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.035938 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026630 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.010008 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009107 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009912 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009985 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.035938 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026630 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009107 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.011002 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.011002 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016407 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013255 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014155 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013255 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014155 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013255 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016407 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195084 Printed all double excitations greater than 0.008814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4123 % Double Excitation Contribution : 73.5877 % ||T1||/||T2|| : 0.5991 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 | | 0.511491 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.397589 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.609612 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.246249 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.246249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.102786 Printed all double excitations greater than 0.171567 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= 0.768723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765013 20.817055 2 0.769049 20.926885 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= 0.769049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765012 20.817046 2 0.769049 20.926876 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 -108.310321491300883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2388 % Double Excitation Contribution : 4.7612 % ||T1||/||T2|| : 4.4725 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 | | 0.686290 | | 3 2 | 1 1 | 17 | | 0.686290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046800 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045055 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044277 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045055 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044277 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2185 % Double Excitation Contribution : 4.7815 % ||T1||/||T2|| : 4.4625 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 | | 0.686405 | | 3 2 | 1 1 | 17 | | -0.686405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009828 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009828 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014247 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013050 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013666 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012762 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014249 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013047 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012762 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020370 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018252 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035148 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025285 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014249 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012762 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013047 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013666 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014247 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012762 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013050 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014024 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014024 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014024 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014024 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027257 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013495 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020370 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035148 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018252 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025285 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027257 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013495 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009526 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042085 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015346 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.019966 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042085 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011384 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.021969 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010573 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.043465 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.021905 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010573 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.023897 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.036624 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014763 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024799 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012783 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010573 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009526 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042085 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011384 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.021969 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.043465 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.021905 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010573 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042085 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015346 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.019966 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.023897 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.036624 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014763 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024799 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012783 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.009917 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009899 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009968 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.035361 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026320 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.009917 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009091 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009899 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009968 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.035361 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026320 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009091 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010974 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010974 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016301 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013215 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014079 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013215 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014079 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013215 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016301 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.008747 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765017 20.817161 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.314353433714501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2388 % Double Excitation Contribution : 4.7612 % ||T1||/||T2|| : 4.4725 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 | | 0.686290 | | 3 2 | 1 1 | 17 | | 0.686290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046800 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045055 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044277 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045055 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044277 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043640 ******************************************************************************* -------------------------- 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= 0.977700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7568180430 20.5940665456 2 0.7697606245 20.9462521027 3 0.9758104325 26.5531525959 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.322552013691407 @@ 4 2 -108.309609432219361 @@ 4 3 -108.103559624169364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.3213 % / 1.1364 % ||T1||/||T2|| : 8.2220 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 | | 0.696608 | | 3 2 | 1 1 | 17 | | 0.696608 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006184 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005781 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007275 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006558 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006386 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009822 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008978 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016446 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012040 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007275 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006386 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006558 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006184 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005781 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007415 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008193 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007415 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010339 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014109 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006648 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005801 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009822 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016446 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008978 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012040 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010339 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014109 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005801 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006648 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006727 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004882 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020081 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008082 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010188 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018599 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005076 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005629 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010573 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010882 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.015262 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022974 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010378 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011107 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005475 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009935 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012258 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014218 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018972 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006033 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007746 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008416 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012633 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006485 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006727 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004882 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018599 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005629 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010882 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005076 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015262 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022974 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010378 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011107 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005475 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020081 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008082 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010188 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009935 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012258 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014218 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018972 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006033 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007746 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008416 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012633 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006485 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010573 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005581 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004988 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004960 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017488 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012944 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005581 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004988 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004960 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017488 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012944 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006176 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008925 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006890 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005042 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004950 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005763 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005042 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005763 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004950 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006176 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008925 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4220 % Double Excitation Contribution (+/-): 0.3369 % / 1.2411 % ||T1||/||T2|| : 7.8976 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 | | 0.697938 | | 3 2 | 1 1 | 17 | | -0.697938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006160 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005032 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005032 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006362 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005925 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006363 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005923 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005554 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010448 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009336 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017624 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012910 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006363 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005923 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006362 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005925 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.007039 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006076 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006081 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006075 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011190 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014786 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006995 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005876 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005554 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010448 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017624 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009336 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012910 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011190 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014786 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005876 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006995 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006843 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022521 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008258 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010450 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020126 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005178 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005446 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011931 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010970 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005519 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015306 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023283 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010218 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011087 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005519 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009944 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012270 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.014194 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.019101 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006011 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007760 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008385 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012717 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006539 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005519 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006843 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020126 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005446 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010970 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005178 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015306 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023283 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010218 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011087 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005519 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022521 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008258 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010450 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009944 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012270 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014194 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019101 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006011 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007760 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008385 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012717 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006539 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011931 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005658 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017773 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013450 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005658 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017773 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013450 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005411 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005411 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007172 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009731 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008674 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005431 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005431 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007172 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009731 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.005025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1163 % Double Excitation Contribution (+/-): 0.3529 % / 1.5308 % ||T1||/||T2|| : 7.2171 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 | | 0.984226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.029117 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.039181 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.031962 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.039181 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.031962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027450 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= 0.975810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756817 20.594042 2 0.769760 20.946227 3 0.975807 26.553059 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 -108.103563051385578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.3213 % / 1.1364 % ||T1||/||T2|| : 8.2220 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 | | 0.696608 | | 3 2 | 1 1 | 17 | | 0.696608 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006184 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005781 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007275 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006558 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006386 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009822 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008978 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016446 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012040 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007275 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006386 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006558 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006184 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005781 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007415 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008193 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007415 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010339 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014109 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006648 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005801 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009822 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016446 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008978 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012040 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010339 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014109 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005801 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006648 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006727 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004882 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020081 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008082 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010188 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018599 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005076 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005629 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010573 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010882 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.015262 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022974 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010378 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011107 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005475 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009935 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012258 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014218 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018972 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006033 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007746 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008416 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012633 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006485 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006727 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004882 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018599 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005629 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010882 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005076 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015262 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022974 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010378 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011107 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005475 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020081 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008082 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010188 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009935 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012258 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014218 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018972 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006033 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007746 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008416 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012633 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006485 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010573 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005581 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004988 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004960 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017488 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012944 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005581 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004988 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004960 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017488 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012944 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006176 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008925 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006890 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005042 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004950 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005763 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005042 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005763 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004950 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006176 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008925 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4220 % Double Excitation Contribution (+/-): 0.3369 % / 1.2411 % ||T1||/||T2|| : 7.8976 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 | | 0.697938 | | 3 2 | 1 1 | 17 | | -0.697938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006160 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005032 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005032 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006362 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005925 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006363 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005923 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005554 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010448 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009336 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017624 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012910 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006363 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005923 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006362 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005925 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.007039 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006076 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006081 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006075 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011190 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014786 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006995 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005876 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005554 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010448 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017624 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009336 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012910 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011190 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014786 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005876 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006995 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006843 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022521 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008258 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010450 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020126 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005178 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005446 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011931 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010970 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005519 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015306 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023283 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010218 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011087 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005519 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009944 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012270 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.014194 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.019101 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006011 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007760 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008385 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012717 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006539 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005519 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006843 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020126 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005446 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010970 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005178 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015306 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023283 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010218 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011087 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005519 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022521 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008258 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010450 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009944 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012270 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014194 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019101 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006011 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007760 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008385 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012717 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006539 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011931 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005658 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017773 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013450 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005658 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017773 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013450 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005411 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005411 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007172 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009731 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008674 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005431 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005431 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007172 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009731 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.005025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1163 % Double Excitation Contribution (+/-): 0.3529 % / 1.5308 % ||T1||/||T2|| : 7.2171 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 | | 0.984226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.029117 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.039181 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.031962 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.039181 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.031962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027450 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= 0.769760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757156 20.603272 2 0.770135 20.956443 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= 0.770135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757156 20.603276 2 0.770135 20.956447 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 -108.309234776897767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5697 % Double Excitation Contribution (+/-): 0.3150 % / 1.1153 % ||T1||/||T2|| : 8.3017 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 | | 0.696699 | | 3 2 | 1 1 | 17 | | 0.696699 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006157 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005776 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007245 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006551 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006349 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005040 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009781 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008951 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016151 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011889 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007245 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006349 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006551 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006157 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005776 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007361 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008121 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007361 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010150 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013918 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006579 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005711 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005040 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009781 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016151 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008951 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011889 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010150 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013918 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005711 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006579 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006711 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004873 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019815 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008053 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010142 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018347 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005052 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005609 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010519 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010833 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014996 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022627 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010201 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010942 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005436 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009887 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012205 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013977 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018717 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005973 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007691 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008361 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012566 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006472 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006711 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004873 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018347 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005609 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010833 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005052 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014996 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022627 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010201 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010942 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005436 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019815 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008053 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010142 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009887 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012205 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013977 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018717 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005973 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007691 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008361 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012566 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006472 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010519 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005528 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004977 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004946 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017186 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012784 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005528 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004977 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004946 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017186 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012784 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005340 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005340 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006128 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008868 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006866 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004980 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004890 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005730 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004980 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005730 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004890 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006128 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008868 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4524 % Double Excitation Contribution (+/-): 0.3302 % / 1.2175 % ||T1||/||T2|| : 7.9759 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 | | 0.698045 | | 3 2 | 1 1 | 17 | | -0.698045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006155 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005010 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005010 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006335 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005920 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006336 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005919 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005523 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010402 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009306 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017320 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012758 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006336 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005919 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006335 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005920 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.006951 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006058 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006044 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006058 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011001 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014566 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006916 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005782 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005523 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010402 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017320 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009306 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012758 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011001 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014566 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005782 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006916 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006827 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022241 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008226 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010400 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.019863 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005153 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005423 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011871 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010919 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005475 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015026 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022924 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010032 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010911 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005476 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009895 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012214 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013939 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.018834 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005950 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007707 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008328 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012647 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006526 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005475 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006827 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019863 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005423 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010919 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005153 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015026 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022924 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010032 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010911 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005476 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022241 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008226 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010400 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009895 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012214 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013939 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018834 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005950 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007707 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008328 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012647 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006526 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011871 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005590 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017440 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013271 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005590 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017440 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013271 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005389 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005389 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007115 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009661 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008638 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005410 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005410 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007115 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009661 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.004976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757176 20.603807 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.322194072759117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5711 % Double Excitation Contribution (+/-): 0.3146 % / 1.1143 % ||T1||/||T2|| : 8.3056 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 | | 0.696703 | | 3 2 | 1 1 | 17 | | 0.696703 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006155 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005776 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007242 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006551 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006347 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005037 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009778 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008950 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016140 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011884 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007242 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006347 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006551 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006155 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005776 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007357 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008116 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007357 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010142 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013909 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006576 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005707 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005037 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009778 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016140 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008950 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011884 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010142 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013909 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005707 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006576 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006707 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004871 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019801 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008051 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010139 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018333 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005048 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005607 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010511 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010829 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014986 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022614 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010194 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010936 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005435 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009883 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012202 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013969 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018708 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005968 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007687 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008357 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012563 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006471 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006707 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004871 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018333 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005607 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010829 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005048 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014986 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022614 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010194 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010936 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005435 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019801 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008051 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010139 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009883 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012202 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013969 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018708 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005968 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007687 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008357 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012563 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006471 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010511 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005523 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004977 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004946 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017172 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012777 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005523 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004977 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004946 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017172 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012777 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005341 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005341 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006125 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008864 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006865 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004975 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004885 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005727 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004975 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005727 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004885 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006125 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008864 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004782 ******************************************************************************* -------------------------- 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= 0.649572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6102561512 16.6059145967 2 0.6153026031 16.7432355396 3 0.6469345507 17.6039846186 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.469113905512600 @@ 5 2 -108.464067453561910 @@ 5 3 -108.432435505977040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0811 % Double Excitation Contribution : 5.9189 % ||T1||/||T2|| : 3.9869 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 | | -0.429118 | | 5 1 | 1 2 | 29 | | 0.814623 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070930 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081561 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048846 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048846 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.057056 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8690 % Double Excitation Contribution : 4.1310 % ||T1||/||T2|| : 4.8174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.653007 | | 6 2 | 2 1 | 58 | | 0.226210 | | 7 3 | 1 1 | 73 | | -0.653007 | | 7 3 | 2 1 | 74 | | -0.226210 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063423 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9999 % Double Excitation Contribution : 8.0001 % ||T1||/||T2|| : 3.3912 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 | | 0.770772 | | 1 5 | 2 1 | 90 | | -0.212215 | | 5 1 | 1 2 | 29 | | 0.452639 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.065709 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.073592 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.073592 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.065709 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.098709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.056569 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= 0.646935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610256 16.605920 2 0.615308 16.743377 3 0.646934 17.603968 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 -108.432436122010941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0811 % Double Excitation Contribution : 5.9189 % ||T1||/||T2|| : 3.9868 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 | | -0.429093 | | 5 1 | 1 2 | 29 | | 0.814638 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070931 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081562 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048847 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048847 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.057056 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8695 % Double Excitation Contribution : 4.1305 % ||T1||/||T2|| : 4.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.653012 | | 6 2 | 2 1 | 58 | | 0.226200 | | 7 3 | 1 1 | 73 | | -0.653012 | | 7 3 | 2 1 | 74 | | -0.226200 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063412 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0000 % Double Excitation Contribution : 8.0000 % ||T1||/||T2|| : 3.3912 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 | | 0.770787 | | 1 5 | 2 1 | 90 | | -0.212211 | | 5 1 | 1 2 | 29 | | 0.452609 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.065709 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.073593 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.073593 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.065709 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.098711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.056569 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= 0.615308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610281 16.606599 2 0.615374 16.745165 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.463996552297232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0950 % Double Excitation Contribution : 5.9050 % ||T1||/||T2|| : 3.9918 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 | | -0.429108 | | 5 1 | 1 2 | 29 | | 0.814738 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070811 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081406 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048804 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048804 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.056977 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8768 % Double Excitation Contribution : 4.1232 % ||T1||/||T2|| : 4.8221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.653044 | | 6 2 | 2 1 | 58 | | 0.226189 | | 7 3 | 1 1 | 73 | | -0.653044 | | 7 3 | 2 1 | 74 | | -0.226189 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063284 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610282 16.606610 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.469088358143949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0950 % Double Excitation Contribution : 5.9050 % ||T1||/||T2|| : 3.9918 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 | | -0.429108 | | 5 1 | 1 2 | 29 | | 0.814738 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070811 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081406 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048804 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048804 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.056977 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048601 ******************************************************************************* -------------------------- 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= 0.586963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5341442371 14.5348040601 2 0.5746733593 15.6376575756 3 0.5847713215 15.9124371042 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.545225819578590 @@ 5 2 -108.504696697392532 @@ 5 3 -108.494598735210687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.1754 % / 0.5345 % ||T1||/||T2|| : 11.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.610169 | | 6 2 | 2 1 | 58 | | 0.295313 | | 7 3 | 1 1 | 73 | | 0.610169 | | 7 3 | 2 1 | 74 | | 0.295313 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004061 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005761 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005761 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010207 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003957 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010207 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003957 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004261 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003487 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004261 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003487 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2515 % Double Excitation Contribution (+/-): 0.1490 % / 0.5995 % ||T1||/||T2|| : 11.5150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.645394 | | 6 2 | 2 1 | 58 | | 0.272263 | | 7 3 | 1 1 | 73 | | -0.645394 | | 7 3 | 2 1 | 74 | | -0.272263 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6852 % Double Excitation Contribution (+/-): 0.2626 % / 1.0522 % ||T1||/||T2|| : 8.6636 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 | | -0.519432 | | 5 1 | 1 2 | 29 | | 0.779400 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.024055 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025697 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022933 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= 0.584771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534145 14.534818 2 0.574675 15.637690 3 0.584769 15.912376 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.494600995259759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.1754 % / 0.5345 % ||T1||/||T2|| : 11.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.610165 | | 6 2 | 2 1 | 58 | | 0.295312 | | 7 3 | 1 1 | 73 | | 0.610165 | | 7 3 | 2 1 | 74 | | 0.295312 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004062 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005762 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005762 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010208 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003958 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010208 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003958 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004262 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004262 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2515 % Double Excitation Contribution (+/-): 0.1490 % / 0.5995 % ||T1||/||T2|| : 11.5150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.645394 | | 6 2 | 2 1 | 58 | | 0.272263 | | 7 3 | 1 1 | 73 | | -0.645394 | | 7 3 | 2 1 | 74 | | -0.272263 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6852 % Double Excitation Contribution (+/-): 0.2626 % / 1.0522 % ||T1||/||T2|| : 8.6636 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 | | -0.519431 | | 5 1 | 1 2 | 29 | | 0.779399 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.024055 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025697 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022933 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= 0.574675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534147 14.534883 2 0.574680 15.637837 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.504690120113239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.1754 % / 0.5345 % ||T1||/||T2|| : 11.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.610165 | | 6 2 | 2 1 | 58 | | 0.295312 | | 7 3 | 1 1 | 73 | | 0.610165 | | 7 3 | 2 1 | 74 | | 0.295312 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004062 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005762 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005762 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010208 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003958 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010208 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003958 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004262 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004262 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2515 % Double Excitation Contribution (+/-): 0.1490 % / 0.5995 % ||T1||/||T2|| : 11.5150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.645394 | | 6 2 | 2 1 | 58 | | 0.272263 | | 7 3 | 1 1 | 73 | | -0.645394 | | 7 3 | 2 1 | 74 | | -0.272263 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534190 14.536054 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.545179889077602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2913 % Double Excitation Contribution (+/-): 0.1751 % / 0.5336 % ||T1||/||T2|| : 11.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.610166 | | 6 2 | 2 1 | 58 | | 0.295296 | | 7 3 | 1 1 | 73 | | 0.610166 | | 7 3 | 2 1 | 74 | | 0.295296 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004051 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005750 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005750 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011440 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007540 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008964 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006489 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005562 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003959 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007413 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003841 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003409 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003885 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010194 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003913 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003956 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007126 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006913 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005097 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003977 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004524 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003409 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003885 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007126 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006913 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005097 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003977 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004524 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010194 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003913 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003956 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006676 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008964 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007743 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006489 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003740 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004164 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011440 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007540 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005562 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003959 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007413 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003841 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005784 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004512 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003570 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005784 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004512 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003570 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003462 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004365 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008516 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008516 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004080 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004254 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007668 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006035 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007668 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006033 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004366 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004857 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004831 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006140 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004080 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005310 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004796 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005844 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004245 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008196 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004592 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003796 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003699 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004261 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005135 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008195 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004591 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005137 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003487 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005723 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003675 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004004 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003462 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007668 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006033 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004366 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008516 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004080 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004254 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004365 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004857 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007668 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006035 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004831 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006140 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008516 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004080 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008195 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004591 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003487 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005137 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005724 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004796 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005844 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004245 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008196 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004592 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003796 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003699 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004261 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005135 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005310 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003675 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004004 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003409 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003409 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006676 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007743 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003740 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003367 ******************************************************************************* -------------------------- 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= 0.775286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5029324612 13.6854884337 2 0.6767052882 18.4140875953 3 0.7687730367 20.9193784724 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.576437595495918 @@ 6 2 -108.402664768465826 @@ 6 3 -108.310597019990809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5654 % Double Excitation Contribution : 6.4346 % ||T1||/||T2|| : 3.8133 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 | | 0.919340 | | 6 1 | 2 2 | 18 | | 0.279672 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112911 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053707 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073522 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072455 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058722 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.053219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193458 Printed all double excitations greater than 0.050733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0609 % Double Excitation Contribution : 6.9391 % ||T1||/||T2|| : 3.6621 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 | | 0.953320 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067302 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081720 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.068180 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.084084 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060819 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.076184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192936 Printed all double excitations greater than 0.052684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6230 % Double Excitation Contribution : 5.3770 % ||T1||/||T2|| : 4.1949 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 | | 0.963176 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051191 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055989 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.072537 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048381 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.050792 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060237 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.048637 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046377 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= 0.768773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502937 13.685608 2 0.676708 18.414166 3 0.768786 20.919737 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.310583842282583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5677 % Double Excitation Contribution : 6.4323 % ||T1||/||T2|| : 3.8140 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 | | 0.919353 | | 6 1 | 2 2 | 18 | | 0.279669 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112889 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053701 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073503 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072446 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058713 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.053202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0644 % Double Excitation Contribution : 6.9356 % ||T1||/||T2|| : 3.6631 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 | | 0.953340 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067290 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081694 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.068168 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.084057 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060787 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.076148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052671 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 : 94.6258 % Double Excitation Contribution : 5.3742 % ||T1||/||T2|| : 4.1961 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 | | 0.963190 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051176 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055966 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.072509 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048371 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.050774 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060209 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.048615 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046365 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= 0.676708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502986 13.686934 2 0.676735 18.414901 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.402634893695890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6050 % Double Excitation Contribution : 6.3950 % ||T1||/||T2|| : 3.8259 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 | | 0.919555 | | 6 1 | 2 2 | 18 | | 0.279659 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112445 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053562 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073174 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072273 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058559 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.052957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193499 Printed all double excitations greater than 0.050577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1183 % Double Excitation Contribution : 6.8817 % ||T1||/||T2|| : 3.6785 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 | | 0.953633 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067093 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081256 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.067954 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.083581 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060416 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.075610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192996 Printed all double excitations greater than 0.052466 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503083 13.689573 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.576287492071955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6694 % Double Excitation Contribution : 6.3306 % ||T1||/||T2|| : 3.8466 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 | | 0.919898 | | 6 1 | 2 2 | 18 | | 0.279648 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111675 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053313 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072623 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071961 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058289 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.052544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193566 Printed all double excitations greater than 0.050321 ******************************************************************************* -------------------------- 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= 0.768866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4512608968 12.2794336431 2 0.6700528189 18.2330646966 3 0.7629954412 20.7621620998 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.628109159858653 @@ 6 2 -108.409317237786993 @@ 6 3 -108.316374615551126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6301 % Double Excitation Contribution (+/-): 0.2696 % / 1.1003 % ||T1||/||T2|| : 8.4851 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 | | 0.924355 | | 6 1 | 2 2 | 18 | | 0.350075 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039275 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024347 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031163 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0109 % Double Excitation Contribution (+/-): 0.2952 % / 1.6940 % ||T1||/||T2|| : 7.0195 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 | | 0.968663 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033454 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041869 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033981 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041748 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2654 % Double Excitation Contribution (+/-): 0.4107 % / 1.3239 % ||T1||/||T2|| : 7.5267 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 | | 0.969461 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028170 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.027327 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030710 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.031111 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026341 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= 0.762995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451264 12.279528 2 0.670039 18.232696 3 0.762990 20.762018 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.316379916646937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6305 % Double Excitation Contribution (+/-): 0.2696 % / 1.1000 % ||T1||/||T2|| : 8.4863 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 | | 0.924359 | | 6 1 | 2 2 | 18 | | 0.350069 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039266 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024344 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031159 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0109 % Double Excitation Contribution (+/-): 0.2952 % / 1.6940 % ||T1||/||T2|| : 7.0195 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 | | 0.968664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033454 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041869 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033981 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041748 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2654 % Double Excitation Contribution (+/-): 0.4107 % / 1.3239 % ||T1||/||T2|| : 7.5267 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 | | 0.969463 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028170 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.027327 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030711 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.031111 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026341 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= 0.670039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451321 12.281070 2 0.670064 18.233371 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.409305988045105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.2683 % / 1.0943 % ||T1||/||T2|| : 8.5082 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 | | 0.924427 | | 6 1 | 2 2 | 18 | | 0.349989 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039115 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024292 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031086 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0267 % Double Excitation Contribution (+/-): 0.2928 % / 1.6805 % ||T1||/||T2|| : 7.0481 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 | | 0.968767 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033356 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041648 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033875 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041515 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028095 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451464 12.284949 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451464 12.284951 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.627906389972381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6527 % Double Excitation Contribution (+/-): 0.2656 % / 1.0817 % ||T1||/||T2|| : 8.5570 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 | | 0.924563 | | 6 1 | 2 2 | 18 | | 0.349846 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038772 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024182 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.030915 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023215 ******************************************************************************* -------------------------- 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= 0.775286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5029324612 13.6854884337 2 0.6767052882 18.4140875953 3 0.7687730367 20.9193784724 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.576437595495918 @@ 7 2 -108.402664768465527 @@ 7 3 -108.310597019990752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5654 % Double Excitation Contribution : 6.4346 % ||T1||/||T2|| : 3.8133 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 | | 0.919340 | | 7 1 | 2 2 | 18 | | 0.279672 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073522 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112911 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053707 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.053219 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058722 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193458 Printed all double excitations greater than 0.050733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0609 % Double Excitation Contribution : 6.9391 % ||T1||/||T2|| : 3.6621 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 | | 0.953320 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.068180 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060819 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.084084 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067302 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081720 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.076184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192936 Printed all double excitations greater than 0.052684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6230 % Double Excitation Contribution : 5.3770 % ||T1||/||T2|| : 4.1949 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 | | 0.963176 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051191 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.050792 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060237 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.048637 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048381 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055989 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063463 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.072537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046377 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= 0.768773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502937 13.685608 2 0.676708 18.414166 3 0.768786 20.919737 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.310583842282526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5677 % Double Excitation Contribution : 6.4323 % ||T1||/||T2|| : 3.8140 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 | | 0.919353 | | 7 1 | 2 2 | 18 | | 0.279669 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073503 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112889 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053701 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.053202 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058713 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0644 % Double Excitation Contribution : 6.9356 % ||T1||/||T2|| : 3.6631 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 | | 0.953340 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.068168 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060787 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.084057 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067290 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081694 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.076148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052671 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 : 94.6258 % Double Excitation Contribution : 5.3742 % ||T1||/||T2|| : 4.1961 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 | | 0.963190 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051176 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.050774 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060209 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.048615 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048371 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055966 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063438 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.072509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046365 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= 0.676708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502986 13.686934 2 0.676735 18.414901 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.402634893695591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6050 % Double Excitation Contribution : 6.3950 % ||T1||/||T2|| : 3.8259 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 | | 0.919555 | | 7 1 | 2 2 | 18 | | 0.279659 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073174 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112445 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053562 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.052957 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058559 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193499 Printed all double excitations greater than 0.050577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1183 % Double Excitation Contribution : 6.8817 % ||T1||/||T2|| : 3.6785 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 | | 0.953633 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.067954 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060416 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.083581 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067093 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081256 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.075610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192996 Printed all double excitations greater than 0.052466 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503083 13.689573 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.576287492071941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6694 % Double Excitation Contribution : 6.3306 % ||T1||/||T2|| : 3.8466 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 | | 0.919898 | | 7 1 | 2 2 | 18 | | 0.279648 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072623 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111675 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053313 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.052544 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058289 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193566 Printed all double excitations greater than 0.050321 ******************************************************************************* -------------------------- 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= 0.768866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4512608968 12.2794336431 2 0.6700528189 18.2330646966 3 0.7629954412 20.7621620998 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.628109159858653 @@ 7 2 -108.409317237786723 @@ 7 3 -108.316374615551055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6301 % Double Excitation Contribution (+/-): 0.2696 % / 1.1003 % ||T1||/||T2|| : 8.4851 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 | | 0.924355 | | 7 1 | 2 2 | 18 | | 0.350075 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039275 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023764 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031163 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0109 % Double Excitation Contribution (+/-): 0.2952 % / 1.6940 % ||T1||/||T2|| : 7.0195 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 | | 0.968663 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033981 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041748 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033454 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041869 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2654 % Double Excitation Contribution (+/-): 0.4107 % / 1.3239 % ||T1||/||T2|| : 7.5267 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 | | 0.969461 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030710 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.031111 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028170 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032293 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.027327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026341 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= 0.762995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451264 12.279528 2 0.670039 18.232696 3 0.762990 20.762018 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.316379916646966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6305 % Double Excitation Contribution (+/-): 0.2696 % / 1.1000 % ||T1||/||T2|| : 8.4863 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 | | 0.924359 | | 7 1 | 2 2 | 18 | | 0.350069 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039266 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023753 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031159 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0109 % Double Excitation Contribution (+/-): 0.2952 % / 1.6940 % ||T1||/||T2|| : 7.0195 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 | | 0.968664 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033981 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041748 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033454 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041869 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2654 % Double Excitation Contribution (+/-): 0.4107 % / 1.3239 % ||T1||/||T2|| : 7.5267 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 | | 0.969463 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030711 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.031111 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028170 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032293 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.027327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026341 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= 0.670039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451321 12.281070 2 0.670064 18.233371 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.409305988044835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.2683 % / 1.0943 % ||T1||/||T2|| : 8.5082 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 | | 0.924427 | | 7 1 | 2 2 | 18 | | 0.349989 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039115 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023637 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031086 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0267 % Double Excitation Contribution (+/-): 0.2928 % / 1.6805 % ||T1||/||T2|| : 7.0481 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 | | 0.968767 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033875 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041515 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033356 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041648 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028095 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451464 12.284949 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451464 12.284951 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.627906389972381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6527 % Double Excitation Contribution (+/-): 0.2656 % / 1.0817 % ||T1||/||T2|| : 8.5570 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 | | 0.924563 | | 7 1 | 2 2 | 18 | | 0.349846 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038772 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023412 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.030915 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023215 ******************************************************************************* -------------------------- 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= 0.986460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6068823538 16.5141089003 2 0.6145222246 16.7220003584 3 0.9795114755 26.6538630990 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.472487702878169 @@ 8 2 -108.464847832136130 @@ 8 3 -108.099858581168121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1311 % Double Excitation Contribution : 2.8689 % ||T1||/||T2|| : 5.8186 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 | | 0.650793 | | 6 3 | 2 1 | 34 | | 0.244608 | | 7 2 | 1 1 | 17 | | -0.650793 | | 7 2 | 2 1 | 18 | | -0.244608 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008635 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008348 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012255 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007934 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009567 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009738 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006939 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006952 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014152 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009567 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007716 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010506 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007492 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007036 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007253 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007934 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009567 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010506 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007492 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009738 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006939 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006952 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007036 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007253 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008635 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008348 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012255 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014152 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009567 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007716 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007353 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007136 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016063 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012929 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007967 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017746 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009157 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011139 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016061 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012933 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010580 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009670 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013297 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007450 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017745 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009157 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017238 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009870 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017236 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009868 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010689 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007089 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010685 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007087 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008769 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007043 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007353 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007136 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017746 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017745 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009156 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011139 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016061 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012933 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010580 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016063 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012929 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009670 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013297 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007967 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007450 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009157 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017236 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009868 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007089 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017238 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009870 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010685 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007087 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010689 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008769 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007043 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008634 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008350 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009196 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009567 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010460 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.018099 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010249 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009324 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.008047 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013371 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.017127 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012255 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011427 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011748 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009567 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007194 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015878 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014541 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010508 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012421 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008079 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009401 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007490 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025349 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016467 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008634 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008350 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009324 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009567 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007194 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025349 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016467 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009196 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013371 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.017127 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012255 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011427 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011748 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009567 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010460 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015878 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014541 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010508 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012421 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008079 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009401 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007490 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018099 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010249 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.008047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.006775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7790 % Double Excitation Contribution : 4.2210 % ||T1||/||T2|| : 4.7635 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 | | 0.652700 | | 6 3 | 2 1 | 34 | | 0.226107 | | 7 2 | 1 1 | 17 | | 0.652700 | | 7 2 | 2 1 | 18 | | 0.226107 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065007 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5639 % Double Excitation Contribution : 6.4361 % ||T1||/||T2|| : 3.8128 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 | | 0.232627 | | 6 3 | 2 1 | 34 | | -0.636682 | | 7 2 | 1 1 | 17 | | -0.232646 | | 7 2 | 2 1 | 18 | | 0.636737 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062658 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.062653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193457 Printed all double excitations greater than 0.050739 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.979511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606893 16.514407 2 0.614537 16.722414 3 0.979531 26.654392 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.099839137730839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1315 % Double Excitation Contribution : 2.8685 % ||T1||/||T2|| : 5.8190 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 | | 0.650794 | | 6 3 | 2 1 | 34 | | 0.244609 | | 7 2 | 1 1 | 17 | | -0.650793 | | 7 2 | 2 1 | 18 | | -0.244609 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008635 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008348 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012255 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007934 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009567 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009738 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006939 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006952 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014152 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009567 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007716 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010506 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007492 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007036 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007253 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007934 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009567 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010506 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007492 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009738 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006939 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006952 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007036 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007253 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008635 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008348 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012255 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014152 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009567 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007716 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007353 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007136 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016062 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012929 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007968 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017746 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009158 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011134 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016061 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012933 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007968 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010575 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009669 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013296 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007449 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017745 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009157 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017238 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009870 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017235 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009868 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010689 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007089 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010685 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007087 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008768 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007043 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007353 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007136 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007968 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017746 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017745 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009157 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011134 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016061 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012933 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010575 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016062 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012929 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009669 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013296 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007968 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007449 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009158 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017235 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009868 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007089 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017238 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009870 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010685 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007087 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010689 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008768 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007043 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008634 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008350 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009195 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009567 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010461 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.018093 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010248 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009323 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.008043 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013363 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.017122 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012256 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011426 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011747 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009567 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007194 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015871 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014539 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010508 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012418 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008077 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009401 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007490 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025343 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016466 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008634 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008350 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009323 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009567 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007194 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025343 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016466 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009195 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013363 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.017122 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012256 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011426 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011747 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009567 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010461 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015871 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014539 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010508 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012418 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008077 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009401 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007490 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018093 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010248 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.008043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.006775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7790 % Double Excitation Contribution : 4.2210 % ||T1||/||T2|| : 4.7635 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 | | 0.652700 | | 6 3 | 2 1 | 34 | | 0.226107 | | 7 2 | 1 1 | 17 | | 0.652700 | | 7 2 | 2 1 | 18 | | 0.226107 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065007 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5683 % Double Excitation Contribution : 6.4317 % ||T1||/||T2|| : 3.8142 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 | | 0.232631 | | 6 3 | 2 1 | 34 | | -0.636698 | | 7 2 | 1 1 | 17 | | -0.232650 | | 7 2 | 2 1 | 18 | | 0.636753 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062629 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.062624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050722 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= 0.614537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607506 16.531080 2 0.615375 16.745212 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= 0.615375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607505 16.531052 2 0.615374 16.745171 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 -108.463996316614725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution : 2.8307 % ||T1||/||T2|| : 5.8589 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 | | 0.650917 | | 6 3 | 2 1 | 34 | | 0.244657 | | 7 2 | 1 1 | 17 | | -0.650917 | | 7 2 | 2 1 | 18 | | -0.244657 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008593 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008335 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012136 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007898 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009555 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009706 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006928 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006950 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014069 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009555 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007714 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010447 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007476 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007014 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007244 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007898 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009555 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010447 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007476 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009706 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006928 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006950 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007014 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007244 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008593 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008335 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012136 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014069 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009555 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007714 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007343 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007133 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015976 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012914 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007949 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017577 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009104 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.010923 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015975 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012918 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007949 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010397 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009582 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013221 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007381 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017576 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009104 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017130 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009832 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017128 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009831 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010670 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007081 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010666 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007078 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008715 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007039 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007343 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007133 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007949 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017577 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017576 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009104 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.010923 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015975 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012918 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010397 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015976 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012914 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009582 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013221 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007949 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007381 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009104 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017128 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009831 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007081 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017130 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009832 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010666 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007078 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010670 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008715 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007039 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008592 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008337 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009103 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009555 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010476 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017620 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010204 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009214 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007951 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013002 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.016699 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012137 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011307 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011662 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009555 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007219 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015485 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014407 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010449 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012239 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007976 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009373 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007474 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.024815 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016375 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008592 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008337 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009214 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009555 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007219 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.024815 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016375 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009103 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013002 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016699 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012137 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011307 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011662 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009555 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010476 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015485 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014407 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010449 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012239 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007976 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009373 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007474 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017620 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010204 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8772 % Double Excitation Contribution : 4.1228 % ||T1||/||T2|| : 4.8224 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 | | 0.653051 | | 6 3 | 2 1 | 34 | | 0.226174 | | 7 2 | 1 1 | 17 | | 0.653051 | | 7 2 | 2 1 | 18 | | 0.226174 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.063273 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.063273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607515 16.531317 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.471855299777545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution : 2.8307 % ||T1||/||T2|| : 5.8589 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 | | 0.650917 | | 6 3 | 2 1 | 34 | | 0.244657 | | 7 2 | 1 1 | 17 | | -0.650917 | | 7 2 | 2 1 | 18 | | -0.244657 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008593 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008335 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012136 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007898 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009555 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009706 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006928 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006950 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014069 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009555 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007714 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010447 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007476 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007014 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007244 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007898 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009555 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010447 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007476 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009706 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006928 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006950 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007014 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007244 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008593 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008335 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012136 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014069 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009555 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007714 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007343 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007133 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015976 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012914 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007949 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017577 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009104 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.010923 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015975 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012918 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007949 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010397 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009582 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013221 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007381 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017576 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009104 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017130 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009832 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017128 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009831 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010670 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007081 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010666 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007078 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008715 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007039 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007343 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007133 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007949 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017577 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017576 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009104 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.010923 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015975 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012918 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010397 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015976 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012914 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009582 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013221 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007949 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007381 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009104 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017128 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009831 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007081 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017130 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009832 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010666 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007078 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010670 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008715 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007039 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008592 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008337 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009103 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009555 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010476 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017620 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010204 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009214 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007951 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013002 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.016699 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012137 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011307 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011662 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009555 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007219 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015485 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014407 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010449 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012239 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007976 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009373 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007474 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.024815 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016375 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008592 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008337 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009214 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009555 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007219 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.024815 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016375 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009103 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013002 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016699 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012137 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011307 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011662 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009555 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010476 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015485 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014407 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010449 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012239 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007976 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009373 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007474 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017620 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010204 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 ******************************************************************************* -------------------------- 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= 0.971367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5741905281 15.6245190685 2 0.6013894568 16.3646395696 3 0.9585686398 26.0839795481 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.505179528656527 @@ 8 2 -108.477980599879714 @@ 8 3 -108.120801416948382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2398 % Double Excitation Contribution (+/-): 0.1520 % / 0.6081 % ||T1||/||T2|| : 11.4258 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 | | 0.645396 | | 6 3 | 2 1 | 34 | | 0.272209 | | 7 2 | 1 1 | 17 | | 0.645396 | | 7 2 | 2 1 | 18 | | 0.272209 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003873 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004048 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004018 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004980 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003831 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003873 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003668 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004048 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004018 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007757 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004980 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006813 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003831 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003597 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003578 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008060 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006513 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004302 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003653 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003853 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004339 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004709 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004911 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005084 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004960 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006489 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003645 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008549 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004575 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004961 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006104 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005141 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005678 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006859 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004859 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003604 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004674 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008215 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004741 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005248 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003589 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004017 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003597 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003578 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008549 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004575 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004339 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004709 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004911 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005084 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008060 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006513 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004960 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006489 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004302 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003645 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003653 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003853 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008215 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004741 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003589 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005678 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006859 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004859 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003604 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004674 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005248 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004961 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006104 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005141 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004017 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003754 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004444 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004196 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004168 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005164 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004306 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008503 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004936 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004421 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003707 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005835 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005755 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004974 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007961 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006094 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005498 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004734 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005406 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004868 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007116 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006810 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005344 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004016 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006161 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003974 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004572 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003729 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012830 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006628 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003754 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004444 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004196 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004168 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006813 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004421 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004868 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012830 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006628 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005164 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005835 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005755 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004974 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007961 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006094 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005498 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004734 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005406 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004306 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007116 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006810 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005344 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004016 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006161 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003974 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004572 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003729 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007757 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008503 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004936 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003707 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.003488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.1895 % / 1.0920 % ||T1||/||T2|| : 8.7768 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 | | 0.654940 | | 6 3 | 2 1 | 34 | | 0.249435 | | 7 2 | 1 1 | 17 | | -0.654940 | | 7 2 | 2 1 | 18 | | -0.249435 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033440 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9286 % Double Excitation Contribution (+/-): 0.7421 % / 43.3293 % ||T1||/||T2|| : 1.1265 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 | | 0.495073 | | 6 3 | 1 1 | 33 | | -0.165393 | | 6 3 | 2 1 | 34 | | 0.350854 | | 7 2 | 1 1 | 17 | | -0.165415 | | 7 2 | 2 1 | 18 | | 0.350911 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.169895 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.397586 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.138752 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.169896 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.397588 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.138755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.149571 Printed all double excitations greater than 0.132773 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= 0.958569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574199 15.624762 2 0.601421 16.365504 3 0.958811 26.090583 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= 0.958811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574199 15.624759 2 0.601421 16.365496 3 0.958809 26.090522 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.120560980457242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2399 % Double Excitation Contribution (+/-): 0.1520 % / 0.6081 % ||T1||/||T2|| : 11.4265 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 | | 0.645399 | | 6 3 | 2 1 | 34 | | 0.272204 | | 7 2 | 1 1 | 17 | | 0.645397 | | 7 2 | 2 1 | 18 | | 0.272204 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003873 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004048 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004018 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004980 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003832 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003873 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003667 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004048 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004018 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007755 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004980 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006813 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003831 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003597 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003578 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008060 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006513 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004302 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003653 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003853 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004340 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004709 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004911 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005082 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004957 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006489 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003646 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008547 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004574 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004960 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006104 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005141 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005678 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006859 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004859 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003604 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004673 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008215 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004741 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005248 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003589 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004016 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003597 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003578 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008547 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004574 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004340 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004709 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004911 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005082 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008060 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006513 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004957 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006489 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004302 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003646 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003653 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003853 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008215 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004741 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003589 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005678 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006859 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004859 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003604 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004673 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005248 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004960 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006104 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005141 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004016 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003754 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004444 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004196 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004168 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005164 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004306 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008501 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004936 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004421 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003706 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005834 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005753 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004974 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007959 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006094 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005497 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004734 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005406 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004868 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007115 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006810 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005343 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004014 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006159 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003973 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004572 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003729 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012828 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006627 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003754 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004444 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004196 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004168 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006813 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004421 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004868 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012828 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006627 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005164 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005834 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005753 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004974 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007959 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006094 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005497 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004734 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005406 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004306 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007115 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006810 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005343 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004014 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006159 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003973 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004572 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003729 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007755 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008501 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004936 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003706 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.003487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7194 % Double Excitation Contribution (+/-): 0.1893 % / 1.0912 % ||T1||/||T2|| : 8.7802 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 | | 0.654946 | | 6 3 | 2 1 | 34 | | 0.249427 | | 7 2 | 1 1 | 17 | | -0.654948 | | 7 2 | 2 1 | 18 | | -0.249427 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033414 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0846 % Double Excitation Contribution (+/-): 0.7305 % / 42.1848 % ||T1||/||T2|| : 1.1533 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 | | 0.492038 | | 6 3 | 1 1 | 33 | | -0.168914 | | 6 3 | 2 1 | 34 | | 0.359459 | | 7 2 | 1 1 | 17 | | -0.168892 | | 7 2 | 2 1 | 18 | | 0.359404 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.168045 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.392012 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.136431 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.168044 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.392013 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.136429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.151109 Printed all double excitations greater than 0.131020 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= 0.601421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574657 15.637214 2 0.602255 16.388180 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= 0.602255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574657 15.637202 2 0.602254 16.388159 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.477116277590781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2512 % Double Excitation Contribution (+/-): 0.1491 % / 0.5997 % ||T1||/||T2|| : 11.5126 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 | | 0.645406 | | 6 3 | 2 1 | 34 | | 0.272239 | | 7 2 | 1 1 | 17 | | 0.645406 | | 7 2 | 2 1 | 18 | | 0.272239 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003861 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004035 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004007 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004950 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003818 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003484 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003861 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003650 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004035 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004007 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003484 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007560 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004950 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006757 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003818 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003591 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003575 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008012 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006503 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004288 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003605 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003814 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004251 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004679 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004904 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005001 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004917 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006452 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003619 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008459 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004542 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004815 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006014 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005089 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005621 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006807 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004834 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003582 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004656 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008155 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004716 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005236 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003582 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003992 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003591 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003575 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008459 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004542 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004251 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004679 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004904 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005001 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008012 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006503 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004917 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006452 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004288 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003619 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003605 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003814 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008155 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004716 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003582 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005621 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006807 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004834 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003582 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004656 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005236 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004815 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006014 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005089 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003992 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003731 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004419 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004178 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004161 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005120 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004313 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008292 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004908 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004378 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003667 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005652 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005613 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004821 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007775 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006029 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005444 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004697 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005372 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004861 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003495 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.006955 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006754 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005307 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003944 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006069 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003919 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004559 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003721 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012577 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006589 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003731 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004419 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004178 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004161 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006757 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004378 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004861 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003495 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012577 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006589 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005120 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005652 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005613 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004821 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007775 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006029 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005444 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004697 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005372 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004313 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006955 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006754 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005307 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003944 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006069 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003919 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004559 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003721 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007560 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008292 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004908 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003667 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7496 % Double Excitation Contribution (+/-): 0.1858 % / 1.0645 % ||T1||/||T2|| : 8.8869 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 | | 0.655051 | | 6 3 | 2 1 | 34 | | 0.249450 | | 7 2 | 1 1 | 17 | | -0.655051 | | 7 2 | 2 1 | 18 | | -0.249450 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032514 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022364 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574688 15.638064 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.504681760804800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2518 % Double Excitation Contribution (+/-): 0.1490 % / 0.5993 % ||T1||/||T2|| : 11.5173 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 | | 0.645409 | | 6 3 | 2 1 | 34 | | 0.272235 | | 7 2 | 1 1 | 17 | | 0.645409 | | 7 2 | 2 1 | 18 | | 0.272235 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003859 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004034 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004006 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004947 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003817 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003483 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003859 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003649 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004034 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004006 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003483 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007551 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004947 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006752 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003817 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003591 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003575 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008009 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006503 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004287 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003605 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003812 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004248 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004676 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004903 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004998 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004916 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006450 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003618 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008456 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004542 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004810 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006013 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005089 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005618 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006805 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004833 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003581 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004655 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008152 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004716 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005236 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003582 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003991 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003591 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003575 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008456 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004542 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004248 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004676 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004903 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004998 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008009 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006503 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004916 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006450 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004287 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003618 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003605 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003812 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008152 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004716 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003582 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005618 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006805 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004833 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003581 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004655 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005236 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004810 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006013 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005089 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003991 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003729 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004418 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004175 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004160 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005117 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004314 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008280 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004905 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004374 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003659 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005645 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005605 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004816 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007767 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006027 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005441 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004694 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005368 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004860 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003495 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.006948 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006751 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005306 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003939 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006063 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003914 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004558 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003721 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012566 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006586 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003729 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004418 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004175 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004160 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006752 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004374 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004860 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003495 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012566 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006586 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005117 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005645 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005605 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004816 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007767 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006027 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005441 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004694 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005368 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004314 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006948 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006751 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005306 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003939 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006063 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003914 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004558 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003721 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007551 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008280 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004905 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003659 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003460 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7076717503 Total MP2 energy: -109.0590953970 Total CC2 energy: -109.0613157407 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6248205 | 17.00223 | 137132.245 | 95.51 | | ^1Ag | 2 | 0.6699314 | 18.22976 | 147032.956 | 96.11 | | ^1Ag | 3 | 0.7181724 | 19.54247 | 157620.624 | 94.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5714440 | 15.54978 | 125417.470 | 98.99 | | ^3Ag | 2 | 0.6445048 | 17.53787 | 141452.450 | 98.60 | | ^3Ag | 3 | 0.7104068 | 19.33115 | 155916.271 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5862448 | 15.95253 | 128665.863 | 95.68 | | ^1B3u | 2 | 0.6365789 | 17.32219 | 139712.924 | 95.73 | | ^1B3u | 3 | 0.7450543 | 20.27396 | 163520.506 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4939152 | 13.44012 | 108401.860 | 99.04 | | ^3B3u | 2 | 0.6257189 | 17.02668 | 137329.416 | 98.67 | | ^3B3u | 3 | 0.7352353 | 20.00677 | 161365.492 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5862448 | 15.95253 | 128665.863 | 95.68 | | ^1B2u | 2 | 0.6365789 | 17.32219 | 139712.924 | 95.73 | | ^1B2u | 3 | 0.7450543 | 20.27396 | 163520.506 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4939152 | 13.44012 | 108401.860 | 99.04 | | ^3B2u | 2 | 0.6257189 | 17.02668 | 137329.416 | 98.67 | | ^3B2u | 3 | 0.7352353 | 20.00677 | 161365.492 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7761876 | 21.12114 | 170353.478 | 96.98 | | ^1B1g | 2 | 0.7806997 | 21.24392 | 171343.771 | 97.07 | | ^1B1g | 3 | 0.9949537 | 27.07407 | 218367.089 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7680463 | 20.89960 | 168566.672 | 99.08 | | ^3B1g | 2 | 0.7816250 | 21.26910 | 171546.861 | 99.00 | | ^3B1g | 3 | 0.9820249 | 26.72226 | 215529.560 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6128408 | 16.67625 | 134503.006 | 95.95 | | ^1B1u | 2 | 0.6273018 | 17.06975 | 137676.836 | 97.72 | | ^1B1u | 3 | 0.6463319 | 17.58758 | 141853.448 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5419510 | 14.74724 | 118944.506 | 99.47 | | ^3B1u | 2 | 0.5819521 | 15.83572 | 127723.723 | 99.45 | | ^3B1u | 3 | 0.5885360 | 16.01488 | 129168.721 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5067451 | 13.78923 | 111217.686 | 96.09 | | ^1B2g | 2 | 0.6777740 | 18.44317 | 148754.207 | 95.72 | | ^1B2g | 3 | 0.7776204 | 21.16013 | 170667.960 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4546326 | 12.37118 | 99780.319 | 99.06 | | ^3B2g | 2 | 0.6723823 | 18.29645 | 147570.863 | 98.70 | | ^3B2g | 3 | 0.7711731 | 20.98469 | 169252.934 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5067451 | 13.78923 | 111217.686 | 96.09 | | ^1B3g | 2 | 0.6777740 | 18.44317 | 148754.207 | 95.72 | | ^1B3g | 3 | 0.7776204 | 21.16013 | 170667.960 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4546326 | 12.37118 | 99780.319 | 99.06 | | ^3B3g | 2 | 0.6723823 | 18.29645 | 147570.863 | 98.70 | | ^3B3g | 3 | 0.7711731 | 20.98469 | 169252.934 | 98.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6153884 | 16.74557 | 135062.143 | 98.02 | | ^1Au | 2 | 0.6273012 | 17.06973 | 137676.696 | 97.72 | | ^1Au | 3 | 0.9913309 | 26.97548 | 217571.973 | 96.58 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5819531 | 15.83575 | 127723.938 | 99.45 | | ^3Au | 2 | 0.6154250 | 16.74657 | 135070.167 | 99.28 | | ^3Au | 3 | 0.9769149 | 26.58321 | 214408.046 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4364952532 2 ^1Ag -108.3913842920 3 ^1Ag -108.3431433269 1 ^3Ag -108.4898716961 2 ^3Ag -108.4168109505 3 ^3Ag -108.3509089318 1 ^1B3u -108.4750709268 2 ^1B3u -108.4247368119 3 ^1B3u -108.3162614886 1 ^3B3u -108.5674005186 2 ^3B3u -108.4355968761 3 ^3B3u -108.3260804542 1 ^1B2u -108.4750709268 2 ^1B2u -108.4247368119 3 ^1B2u -108.3162614886 1 ^3B2u -108.5674005186 2 ^3B2u -108.4355968761 3 ^3B2u -108.3260804542 1 ^1B1g -108.2851281749 2 ^1B1g -108.2806160678 3 ^1B1g -108.0663620643 1 ^3B1g -108.2932694632 2 ^3B1g -108.2796907234 3 ^3B1g -108.0792907978 1 ^1B1u -108.4484749451 2 ^1B1u -108.4340139115 3 ^1B1u -108.4149838669 1 ^3B1u -108.5193646913 2 ^3B1u -108.4793636345 3 ^3B1u -108.4727797393 1 ^1B2g -108.5545706744 2 ^1B2g -108.3835416961 3 ^1B2g -108.2836952923 1 ^3B2g -108.6066831523 2 ^3B2g -108.3889334088 3 ^3B2g -108.2901426236 1 ^1B3g -108.5545706744 2 ^1B3g -108.3835416961 3 ^1B3g -108.2836952923 1 ^3B3g -108.6066831523 2 ^3B3g -108.3889334088 3 ^3B3g -108.2901426236 1 ^1Au -108.4459273329 2 ^1Au -108.4340145503 3 ^1Au -108.0699848793 1 ^3Au -108.4793626532 2 ^3Au -108.4458907709 3 ^3Au -108.0844007926 Total SCF energy: -108.7076717503 Total RSTAR energy: -109.0613157407 Total CCSD energy: -109.0661204269 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6277157 | 17.08101 | 137767.665 | 94.87 | | ^1Ag | 2 | 0.6690205 | 18.20497 | 146833.024 | 95.01 | | ^1Ag | 3 | 0.7248987 | 19.72550 | 159096.880 | 94.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5706187 | 15.52733 | 125236.335 | 98.87 | | ^3Ag | 2 | 0.6460000 | 17.57855 | 141780.611 | 98.49 | | ^3Ag | 3 | 0.7185168 | 19.55184 | 157696.219 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5809856 | 15.80942 | 127511.594 | 93.57 | | ^1B3u | 2 | 0.6376060 | 17.35014 | 139938.342 | 95.00 | | ^1B3u | 3 | 0.7407298 | 20.15628 | 162571.396 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4909116 | 13.35838 | 107742.642 | 98.78 | | ^3B3u | 2 | 0.6257774 | 17.02827 | 137342.254 | 98.54 | | ^3B3u | 3 | 0.7301384 | 19.86808 | 160246.850 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5809856 | 15.80942 | 127511.594 | 93.57 | | ^1B2u | 2 | 0.6376060 | 17.35014 | 139938.342 | 95.00 | | ^1B2u | 3 | 0.7407298 | 20.15628 | 162571.396 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4909116 | 13.35838 | 107742.642 | 98.78 | | ^3B2u | 2 | 0.6257774 | 17.02827 | 137342.254 | 98.54 | | ^3B2u | 3 | 0.7301384 | 19.86808 | 160246.850 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7704901 | 20.96610 | 169103.039 | 96.20 | | ^1B1g | 2 | 0.7746294 | 21.07874 | 170011.505 | 96.24 | | ^1B1g | 3 | 0.9828739 | 26.74536 | 215715.881 | 87.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7621879 | 20.74019 | 167280.902 | 98.89 | | ^3B1g | 2 | 0.7755488 | 21.10376 | 170213.292 | 98.80 | | ^3B1g | 3 | 0.9776998 | 26.60457 | 214580.309 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6130799 | 16.68275 | 134555.489 | 95.18 | | ^1B1u | 2 | 0.6193239 | 16.85266 | 135925.886 | 96.55 | | ^1B1u | 3 | 0.6495719 | 17.67575 | 142564.549 | 93.90 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5346071 | 14.54740 | 117332.701 | 99.38 | | ^3B1u | 2 | 0.5761176 | 15.67696 | 126443.188 | 99.35 | | ^3B1u | 3 | 0.5869625 | 15.97206 | 128823.383 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5046723 | 13.73283 | 110762.761 | 94.85 | | ^1B2g | 2 | 0.6776233 | 18.43907 | 148721.132 | 94.62 | | ^1B2g | 3 | 0.7752862 | 21.09661 | 170155.652 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4528136 | 12.32168 | 99381.097 | 98.89 | | ^3B2g | 2 | 0.6705867 | 18.24759 | 147176.764 | 98.46 | | ^3B2g | 3 | 0.7688661 | 20.92191 | 168746.593 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5046723 | 13.73283 | 110762.761 | 94.85 | | ^1B3g | 2 | 0.6776233 | 18.43907 | 148721.132 | 94.62 | | ^1B3g | 3 | 0.7752862 | 21.09661 | 170155.652 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4528136 | 12.32168 | 99381.097 | 98.89 | | ^3B3g | 2 | 0.6705867 | 18.24759 | 147176.764 | 98.46 | | ^3B3g | 3 | 0.7688661 | 20.92191 | 168746.593 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6104023 | 16.60989 | 133967.825 | 97.50 | | ^1Au | 2 | 0.6193239 | 16.85266 | 135925.886 | 96.55 | | ^1Au | 3 | 0.9864604 | 26.84295 | 216503.029 | 95.39 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5761178 | 15.67696 | 126443.250 | 99.35 | | ^3Au | 2 | 0.6063375 | 16.49928 | 133075.697 | 98.97 | | ^3Au | 3 | 0.9713667 | 26.43223 | 213190.349 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4384047540 2 ^1Ag -108.3970999362 3 ^1Ag -108.3412216960 1 ^3Ag -108.4955016919 2 ^3Ag -108.4201204237 3 ^3Ag -108.3476035799 1 ^1B3u -108.4851348507 2 ^1B3u -108.4285144180 3 ^1B3u -108.3253906397 1 ^3B3u -108.5752088241 2 ^3B3u -108.4403430654 3 ^3B3u -108.3359820498 1 ^1B2u -108.4851348507 2 ^1B2u -108.4285144180 3 ^1B2u -108.3253906397 1 ^3B2u -108.5752088241 2 ^3B2u -108.4403430654 3 ^3B2u -108.3359820498 1 ^1B1g -108.2956302827 2 ^1B1g -108.2914910062 3 ^1B1g -108.0832465458 1 ^3B1g -108.3039325503 2 ^3B1g -108.2905715980 3 ^3B1g -108.0884205899 1 ^1B1u -108.4530405038 2 ^1B1u -108.4467965170 3 ^1B1u -108.4165485390 1 ^3B1u -108.5315132996 2 ^3B1u -108.4900028677 3 ^3B1u -108.4791579015 1 ^1B2g -108.5614481519 2 ^1B2g -108.3884970818 3 ^1B2g -108.2908342257 1 ^3B2g -108.6133068274 2 ^3B2g -108.3955337420 3 ^3B2g -108.2972543676 1 ^1B3g -108.5614481519 2 ^1B3g -108.3884970818 3 ^1B3g -108.2908342257 1 ^3B3g -108.6133068274 2 ^3B3g -108.3955337420 3 ^3B3g -108.2972543676 1 ^1Au -108.4557180987 2 ^1Au -108.4467965170 3 ^1Au -108.0796600345 1 ^3Au -108.4900025848 2 ^3Au -108.4597829340 3 ^3Au -108.0947537140 Total SCF energy: -108.7076717503 Total RSTAR energy: -109.0661204269 Total CC3 energy: -109.0793700567 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6243655 | 16.98985 | 137032.394 | 93.40 | | ^1Ag | 2 | 0.6671440 | 18.15391 | 146421.180 | 93.78 | | ^1Ag | 3 | 0.7219109 | 19.64419 | 158441.124 | 92.53 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5684185 | 15.46745 | 124753.431 | 98.59 | | ^3Ag | 2 | 0.6445456 | 17.53898 | 141461.400 | 98.05 | | ^3Ag | 3 | 0.7157885 | 19.47759 | 157097.408 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5791432 | 15.75929 | 127107.239 | 91.75 | | ^1B3u | 2 | 0.6351793 | 17.28411 | 139405.737 | 93.64 | | ^1B3u | 3 | 0.7345559 | 19.98828 | 161216.380 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4907327 | 13.35352 | 107703.385 | 98.50 | | ^3B3u | 2 | 0.6240407 | 16.98101 | 136961.109 | 98.14 | | ^3B3u | 3 | 0.7247848 | 19.72240 | 159071.868 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5791432 | 15.75929 | 127107.239 | 91.75 | | ^1B2u | 2 | 0.6351793 | 17.28411 | 139405.737 | 93.64 | | ^1B2u | 3 | 0.7345559 | 19.98828 | 161216.380 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4907327 | 13.35352 | 107703.385 | 98.50 | | ^3B2u | 2 | 0.6240407 | 16.98101 | 136961.109 | 98.14 | | ^3B2u | 3 | 0.7247848 | 19.72240 | 159071.868 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7650166 | 20.81716 | 167901.740 | 95.24 | | ^1B1g | 2 | 0.7690486 | 20.92688 | 168786.649 | 95.22 | | ^1B1g | 3 | 0.9473826 | 25.77959 | 207926.436 | 26.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7571760 | 20.60381 | 166180.918 | 98.57 | | ^3B1g | 2 | 0.7701353 | 20.95645 | 169025.155 | 98.45 | | ^3B1g | 3 | 0.9758070 | 26.55306 | 214164.881 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6102817 | 16.60661 | 133941.350 | 94.09 | | ^1B1u | 2 | 0.6153735 | 16.74516 | 135058.872 | 95.88 | | ^1B1u | 3 | 0.6469339 | 17.60397 | 141985.586 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5341902 | 14.53605 | 117241.189 | 99.29 | | ^3B1u | 2 | 0.5746799 | 15.63784 | 126127.666 | 99.25 | | ^3B1u | 3 | 0.5847691 | 15.91238 | 128341.973 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5030826 | 13.68957 | 110413.859 | 93.67 | | ^1B2g | 2 | 0.6767352 | 18.41490 | 148526.199 | 93.12 | | ^1B2g | 3 | 0.7687862 | 20.91974 | 168729.069 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4514637 | 12.28495 | 99084.821 | 98.65 | | ^3B2g | 2 | 0.6700641 | 18.23337 | 147062.063 | 98.03 | | ^3B2g | 3 | 0.7629901 | 20.76202 | 167456.978 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5030826 | 13.68957 | 110413.859 | 93.67 | | ^1B3g | 2 | 0.6767352 | 18.41490 | 148526.199 | 93.12 | | ^1B3g | 3 | 0.7687862 | 20.91974 | 168729.069 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4514637 | 12.28495 | 99084.821 | 98.65 | | ^3B3g | 2 | 0.6700641 | 18.23337 | 147062.063 | 98.03 | | ^3B3g | 3 | 0.7629901 | 20.76202 | 167456.978 | 98.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6075148 | 16.53132 | 133334.076 | 97.17 | | ^1Au | 2 | 0.6153737 | 16.74517 | 135058.924 | 95.88 | | ^1Au | 3 | 0.9795309 | 26.65439 | 214982.185 | 93.57 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5746883 | 15.63806 | 126129.501 | 99.25 | | ^3Au | 2 | 0.6022538 | 16.38816 | 132179.425 | 98.75 | | ^3Au | 3 | 0.9588091 | 26.09052 | 210434.267 | 57.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4550045243 2 ^1Ag -108.4122260643 3 ^1Ag -108.3574591703 1 ^3Ag -108.5109515950 2 ^3Ag -108.4348244860 3 ^3Ag -108.3635815908 1 ^1B3u -108.5002268595 2 ^1B3u -108.4441907766 3 ^1B3u -108.3448141763 1 ^3B3u -108.5886373225 2 ^3B3u -108.4553293196 3 ^3B3u -108.3545852918 1 ^1B2u -108.5002268595 2 ^1B2u -108.4441907766 3 ^1B2u -108.3448141763 1 ^3B2u -108.5886373225 2 ^3B2u -108.4553293196 3 ^3B2u -108.3545852918 1 ^1B1g -108.3143534337 2 ^1B1g -108.3103214913 3 ^1B1g -108.1319874993 1 ^3B1g -108.3221940728 2 ^3B1g -108.3092347769 3 ^3B1g -108.1035630514 1 ^1B1u -108.4690883581 2 ^1B1u -108.4639965523 3 ^1B1u -108.4324361220 1 ^3B1u -108.5451798891 2 ^3B1u -108.5046901201 3 ^3B1u -108.4946009953 1 ^1B2g -108.5762874921 2 ^1B2g -108.4026348937 3 ^1B2g -108.3105838423 1 ^3B2g -108.6279063900 2 ^3B2g -108.4093059880 3 ^3B2g -108.3163799166 1 ^1B3g -108.5762874921 2 ^1B3g -108.4026348937 3 ^1B3g -108.3105838423 1 ^3B3g -108.6279063900 2 ^3B3g -108.4093059880 3 ^3B3g -108.3163799166 1 ^1Au -108.4718552998 2 ^1Au -108.4639963166 3 ^1Au -108.0998391377 1 ^3Au -108.5046817608 2 ^3Au -108.4771162776 3 ^3Au -108.1205609805 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 48046.220 12063.343 Date and time (Linux) : Thu Jan 23 02:51:38 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 20 minutes 51 seconds Total wall time used in DALTON: 3 hours 21 minutes 5 seconds Date and time (Linux) : Thu Jan 23 02:51:38 2020 Host name : nazare095.cluster