************************************************************************ *************** 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) : Fri Jan 24 07:44:37 2020 Host name : nazare116 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.50 seconds Total CPU time used in HERMIT: 3.87 seconds Total wall time used in HERMIT: 1.02 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) : Fri Jan 24 07:44:38 2020 Host name : nazare116 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.063044694 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 : 0.598 0.327 .-----------------------------------. | --- 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) : Fri Jan 24 07:44:38 2020 Host name : nazare116 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 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 : 0.62 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Fri Jan 24 07:44:38 2020 Host name : nazare116 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.1392796978204984 Iter. 1: Coupled cluster CC2 energy : -109.1391931744777395 Iter. 2: Coupled cluster CC2 energy : -109.1415993806049869 Iter. 3: Coupled cluster CC2 energy : -109.1418731197950365 Iter. 4: Coupled cluster CC2 energy : -109.1418294819768136 Iter. 5: Coupled cluster CC2 energy : -109.1418273248640389 Iter. 6: Coupled cluster CC2 energy : -109.1418287767517938 Iter. 7: Coupled cluster CC2 energy : -109.1418286980926382 Iter. 8: Coupled cluster CC2 energy : -109.1418286537530804 Iter. 9: Coupled cluster CC2 energy : -109.1418286569027742 CC2 energy converged to within 0.10D-07 is -109.141828656903 Final 2-norm of the CC vector function: 3.16256268D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7076717503 Total MP2 energy: -109.1392796978 Total CC2 energy: -109.1418286569 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6256606967 17.0250936027 2 0.6700531445 18.2330735550 3 0.7189088956 19.5625061714 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.516167960212897 @@ 1 2 -108.471775512442179 @@ 1 3 -108.422919761256608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4945 % Double Excitation Contribution : 4.5055 % ||T1||/||T2|| : 4.6038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.054789 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.067358 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.056297 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.067358 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.056297 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.046578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042452 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 : 96.0992 % Double Excitation Contribution : 3.9008 % ||T1||/||T2|| : 4.9635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.315604 | | 5 5 | 1 2 | 140 | | 0.882106 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.062985 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.044295 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.055959 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.048036 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.055959 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.048036 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9140 % Double Excitation Contribution : 5.0860 % ||T1||/||T2|| : 4.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.883355 | | 5 5 | 1 2 | 140 | | 0.357867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063982 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.046221 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.046221 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.066634 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.053627 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.066634 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045104 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5724085642 15.5760293657 2 0.6448484524 17.5472189950 3 0.7110504571 19.3486671815 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.569420092694742 @@ 1 2 -108.496980204519772 @@ 1 3 -108.430778199778203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9919 % Double Excitation Contribution (+/-): 0.3352 % / 0.6729 % ||T1||/||T2|| : 9.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914922 | | 5 5 | 1 2 | 140 | | -0.337463 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.026111 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.022885 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.026111 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.022885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5832 % Double Excitation Contribution (+/-): 0.4065 % / 1.0102 % ||T1||/||T2|| : 8.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.297510 | | 1 1 | 2 3 | 56 | | -0.492545 | | 5 5 | 1 2 | 140 | | 0.798231 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028725 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026887 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0784 % Double Excitation Contribution (+/-): 0.6033 % / 1.3183 % ||T1||/||T2|| : 7.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.851202 | | 5 5 | 1 2 | 140 | | 0.447541 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032168 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027724 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5849404475 15.9170392560 2 0.6374335314 17.3454487314 3 0.7459111875 20.2972759107 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.556888209435854 @@ 2 2 -108.504395125496899 @@ 2 3 -108.395917469360398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6782 % Double Excitation Contribution : 4.3218 % ||T1||/||T2|| : 4.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.944536 | | 6 5 | 2 2 | 98 | | 0.220352 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.084927 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.059085 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.066191 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.055105 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7143 % Double Excitation Contribution : 4.2857 % ||T1||/||T2|| : 4.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071759 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.062737 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053524 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.063367 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.053521 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.045793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8199 % Double Excitation Contribution : 3.1801 % ||T1||/||T2|| : 5.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.967527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.037749 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.044150 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064313 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035666 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4930074689 13.4154156542 2 0.6265625049 17.0496330521 3 0.7361698328 20.0322001650 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.648821188018786 @@ 2 2 -108.515266152014689 @@ 2 3 -108.405658824071040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2477 % / 0.7171 % ||T1||/||T2|| : 10.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.926363 | | 6 5 | 2 2 | 98 | | 0.348029 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.020300 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.022181 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.020394 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.029143 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024773 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6636 % Double Excitation Contribution (+/-): 0.3888 % / 0.9476 % ||T1||/||T2|| : 8.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.972294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.023734 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.023587 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.031357 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026161 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.031270 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.026438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.3181 % / 0.7464 % ||T1||/||T2|| : 9.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959758 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024612 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5849404475 15.9170392560 2 0.6374335314 17.3454487314 3 0.7459111875 20.2972759107 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.556888209435868 @@ 3 2 -108.504395125496856 @@ 3 3 -108.395917469360398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6782 % Double Excitation Contribution : 4.3218 % ||T1||/||T2|| : 4.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.944536 | | 7 5 | 2 2 | 98 | | 0.220352 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.066191 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.055105 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.084927 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.059085 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7143 % Double Excitation Contribution : 4.2857 % ||T1||/||T2|| : 4.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071759 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.063367 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053521 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.062737 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.053524 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.045793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8199 % Double Excitation Contribution : 3.1801 % ||T1||/||T2|| : 5.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.967527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.037749 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.044150 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050050 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035666 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4930074689 13.4154156542 2 0.6265625049 17.0496330521 3 0.7361698328 20.0322001650 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.648821188018800 @@ 3 2 -108.515266152014647 @@ 3 3 -108.405658824071040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2477 % / 0.7171 % ||T1||/||T2|| : 10.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.926363 | | 7 5 | 2 2 | 98 | | 0.348029 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.029143 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024773 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.020300 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.022181 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021057 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.020394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6636 % Double Excitation Contribution (+/-): 0.3888 % / 0.9476 % ||T1||/||T2|| : 8.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.972294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.023734 | | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.023587 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.031270 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026438 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.031357 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.026161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.3181 % / 0.7464 % ||T1||/||T2|| : 9.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959758 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024515 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7770628190 21.1449549219 2 0.7815663950 21.2675034607 3 0.9961368034 27.1062612829 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.364765837947104 @@ 4 2 -108.360262261874723 @@ 4 3 -108.145691853506563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9757 % Double Excitation Contribution : 3.0243 % ||T1||/||T2|| : 5.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.692699 | | 3 2 | 1 1 | 25 | | 0.692699 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043259 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040759 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040759 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0654 % Double Excitation Contribution : 2.9346 % ||T1||/||T2|| : 5.7512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.693269 | | 3 2 | 1 1 | 25 | | 0.693269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.034370 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038263 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038263 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.038263 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.038263 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.034370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9728 % Double Excitation Contribution : 4.0272 % ||T1||/||T2|| : 4.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.977282 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.050341 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.059785 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.051035 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.042989 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.059785 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.051035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040136 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7689187759 20.9233442371 2 0.7824896745 21.2926271735 3 0.9831976586 26.7541692415 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.372909881009647 @@ 4 2 -108.359338982388735 @@ 4 3 -108.158630998337827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0755 % Double Excitation Contribution (+/-): 0.2569 % / 0.6676 % ||T1||/||T2|| : 10.3522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.698491 | | 3 2 | 1 1 | 25 | | 0.698491 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006079 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004956 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004552 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006508 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005838 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004888 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004766 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007758 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006538 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008699 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006033 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004552 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006508 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004888 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005838 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006079 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004956 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.003912 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006302 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007935 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006302 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.003912 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.007008 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008493 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.003980 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004766 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007758 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008699 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006538 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006033 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007008 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008493 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.003980 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011834 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017028 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008694 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009199 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.004226 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008864 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010030 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004248 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011157 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014303 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005326 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006562 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007248 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009927 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004483 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005278 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017741 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006974 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009991 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.003854 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005293 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.003861 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.007132 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005109 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016482 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005332 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005146 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011309 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010375 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004250 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016482 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005146 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010375 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011157 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.014303 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005326 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006562 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007248 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009927 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004483 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005278 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005293 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | -0.003861 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007132 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005109 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017741 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.006974 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009991 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.003854 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011834 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017028 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008694 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009199 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004226 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.008864 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.010030 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004248 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004250 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005332 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011309 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008035 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.005687 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008035 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.005687 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005478 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.004855 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.005995 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.004497 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.004855 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005478 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005995 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.004497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.003846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.2685 % / 0.7364 % ||T1||/||T2|| : 9.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.700196 | | 3 2 | 1 1 | 25 | | 0.700196 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020608 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.020608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.3226 % / 0.8763 % ||T1||/||T2|| : 9.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.988098 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029542 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.025419 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029542 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.025419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021898 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 85 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6136019574 16.6969586153 2 0.6274761036 17.0744933380 3 0.6462911873 17.5864778098 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.528226699484819 @@ 5 2 -108.514352553287424 @@ 5 3 -108.495537469579432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9609 % Double Excitation Contribution : 4.0391 % ||T1||/||T2|| : 4.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.367719 | | 5 1 | 1 3 | 57 | | 0.863851 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.064401 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.063359 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.046624 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.045933 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.046624 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.045933 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.052901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7164 % Double Excitation Contribution : 2.2836 % ||T1||/||T2|| : 6.5414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.659739 | | 6 2 | 2 1 | 86 | | 0.226915 | | 7 3 | 1 1 | 101 | | -0.659745 | | 7 3 | 2 1 | 102 | | -0.226916 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.024390 | | 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014487 | | 5 2 1 2 | 6 3 1 1 | 6 84 | 14116 | 0.006285 | | 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.019354 | | 5 2 1 2 | 17 3 1 1 | 17 84 | 14127 | -0.015406 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.013418 | | 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.012389 | | 5 2 1 2 | 7 3 3 1 | 63 84 | 14173 | 0.008038 | | 5 2 1 2 | 1 4 1 1 | 1 85 | 14281 | -0.008913 | | 5 2 1 2 | 13 4 1 1 | 13 85 | 14293 | -0.007143 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.008005 | | 1 2 5 2 | 3 2 1 1 | 119 83 | 14059 | 0.006478 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.012677 | | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.013282 | | 1 2 5 2 | 3 2 2 1 | 146 83 | 14086 | -0.009077 | | 1 2 5 2 | 4 2 2 1 | 147 83 | 14087 | -0.011073 | | 1 2 5 2 | 5 2 2 1 | 148 83 | 14088 | -0.006121 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.022673 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.010613 | | 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.011176 | | 1 2 5 2 | 25 3 2 1 | 168 84 | 14278 | 0.009140 | | 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | 0.011552 | | 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.008966 | | 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | 0.007760 | | 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007880 | | 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | -0.009438 | | 5 3 1 3 | 15 3 3 1 | 71 99 | 16731 | -0.006478 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.013417 | | 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | -0.012387 | | 5 3 1 3 | 15 4 1 1 | 15 100 | 16845 | -0.008037 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.008003 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.012674 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.013282 | | 6 3 2 3 | 14 3 1 1 | 98 99 | 16758 | 0.009077 | | 6 3 2 3 | 15 3 1 1 | 99 99 | 16759 | 0.011074 | | 6 3 2 3 | 16 3 1 1 | 100 99 | 16760 | 0.006121 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.010615 | | 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | 0.019354 | | 1 3 5 3 | 8 3 1 1 | 124 99 | 16784 | 0.015406 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.022672 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.024390 | | 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | 0.014487 | | 1 3 5 3 | 27 3 1 1 | 143 99 | 16803 | -0.006285 | | 1 3 5 3 | 4 4 1 1 | 120 100 | 16950 | 0.007143 | | 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | -0.011175 | | 1 3 5 3 | 19 4 1 1 | 135 100 | 16965 | -0.009140 | | 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.011552 | | 1 3 5 3 | 22 4 1 1 | 138 100 | 16968 | 0.008913 | | 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | -0.008966 | | 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.007760 | | 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | 0.007880 | | 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.009438 | | 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.006450 | | 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | -0.009064 | | 6 2 1 1 | 4 2 2 2 | 20 17 | 30234 | -0.008980 | | 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.013906 | | 6 2 1 1 | 10 2 3 2 | 42 17 | 30256 | 0.011129 | | 6 2 1 1 | 9 3 1 3 | 9 33 | 32047 | 0.012316 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.030133 | | 6 2 1 1 | 2 3 3 3 | 34 33 | 32072 | 0.014978 | | 6 2 1 1 | 15 4 2 3 | 31 34 | 32183 | 0.014676 | | 6 2 1 1 | 16 4 2 3 | 32 34 | 32184 | 0.006148 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.019626 | | 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.013600 | | 5 2 2 1 | 15 3 1 2 | 63 18 | 30391 | 0.009726 | | 2 2 5 1 | 14 1 1 2 | 98 16 | 30198 | -0.006523 | | 2 2 5 1 | 3 1 2 2 | 102 16 | 30202 | -0.006539 | | 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.010088 | | 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.010332 | | 5 4 2 3 | 11 4 1 1 | 59 76 | 36999 | -0.013283 | | 5 4 2 3 | 12 4 1 1 | 60 76 | 37000 | -0.006865 | | 5 4 2 3 | 9 5 1 1 | 57 77 | 37111 | 0.008338 | | 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | -0.006115 | | 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | -0.006450 | | 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | -0.013907 | | 7 3 1 1 | 15 2 1 2 | 15 17 | 42997 | -0.011129 | | 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.009065 | | 7 3 1 1 | 12 2 2 2 | 28 17 | 43010 | -0.008980 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.030133 | | 7 3 1 1 | 2 3 3 3 | 34 33 | 44840 | -0.014978 | | 7 3 1 1 | 15 4 2 3 | 31 34 | 44951 | -0.014675 | | 7 3 1 1 | 16 4 2 3 | 32 34 | 44952 | -0.006148 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.019626 | | 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | -0.013600 | | 5 3 3 1 | 7 3 1 2 | 63 18 | 43159 | -0.009726 | | 3 3 5 1 | 14 1 1 2 | 98 16 | 42966 | 0.006523 | | 3 3 5 1 | 3 1 2 2 | 102 16 | 42970 | 0.006539 | | 3 3 5 1 | 12 2 1 3 | 96 32 | 44788 | -0.012316 | | 7 4 1 2 | 1 4 1 1 | 1 49 | 46631 | 0.013283 | | 7 4 1 2 | 2 4 1 1 | 2 49 | 46632 | 0.006864 | | 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | 0.010331 | | 3 4 5 2 | 14 4 2 1 | 113 49 | 46743 | -0.008338 | | 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | 0.010089 | | 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.006115 | | 7 4 2 1 | 9 8 1 3 | 33 24 | 55615 | -0.006580 | | 7 4 2 1 | 10 8 1 3 | 34 24 | 55616 | -0.006431 | | 6 4 3 1 | 1 8 1 3 | 41 24 | 55623 | -0.007277 | | 6 4 3 1 | 12 8 1 3 | 52 24 | 55634 | 0.007053 | | 8 3 1 2 | 7 1 2 1 | 15 25 | 55669 | 0.006979 | | 8 2 1 3 | 1 1 1 1 | 1 40 | 56735 | 0.006580 | | 8 2 1 3 | 2 1 1 1 | 2 40 | 56736 | 0.006431 | | 8 2 1 3 | 1 1 2 1 | 9 40 | 56743 | 0.007277 | | 7 2 2 3 | 11 1 1 1 | 35 40 | 56769 | -0.007053 | | 6 2 3 3 | 15 1 1 1 | 55 40 | 56789 | -0.006979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.006045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8632 % Double Excitation Contribution : 5.1368 % ||T1||/||T2|| : 4.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.833177 | | 5 1 | 1 3 | 57 | | 0.390322 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062947 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.057115 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062948 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.057115 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.089346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045329 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 85 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5419155074 14.7462710821 2 0.5819407980 15.8354146424 3 0.5892999362 16.0356669775 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.599913149469032 @@ 5 2 -108.559887858882846 @@ 5 3 -108.552528720752690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4724 % Double Excitation Contribution (+/-): 0.1611 % / 0.3666 % ||T1||/||T2|| : 13.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.603918 | | 6 2 | 2 1 | 86 | | 0.294124 | | 7 3 | 1 1 | 101 | | 0.603933 | | 7 3 | 2 1 | 102 | | 0.294131 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003249 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.002936 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005234 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003175 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005233 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003175 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007424 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008207 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006600 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004670 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003180 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006820 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003376 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003127 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003944 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007456 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005624 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003933 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003574 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004426 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010071 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.008289 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003302 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003271 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003127 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003944 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004670 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003179 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006820 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003376 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007455 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005625 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003933 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003574 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004426 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.008289 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003302 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003271 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.002993 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005456 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008208 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006943 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006599 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004625 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010071 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007424 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.003329 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003092 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004021 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003078 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004877 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003998 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.002954 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004877 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003998 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.002954 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.002978 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006197 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005034 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006198 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005033 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003162 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003162 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005613 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003051 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003791 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004491 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.002914 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005613 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006175 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004446 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.003772 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006062 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003110 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.002975 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003392 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003087 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.003966 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005476 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003219 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.006060 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003109 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.003967 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002916 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.002979 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006198 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005033 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006197 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005034 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003162 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003162 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.003051 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003791 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004491 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.002914 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005613 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005614 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.006060 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003109 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.003967 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005477 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003218 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006174 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004446 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003772 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006062 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003111 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.002975 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003392 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003087 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.003966 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.002916 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003127 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003127 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005455 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006943 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004625 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.003329 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003091 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004021 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003078 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.002993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.002906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.1427 % / 0.4048 % ||T1||/||T2|| : 13.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.645712 | | 6 2 | 2 1 | 86 | | 0.272631 | | 7 3 | 1 1 | 101 | | -0.645700 | | 7 3 | 2 1 | 102 | | -0.272622 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008170 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007690 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008955 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.005650 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005755 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005541 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003713 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004197 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003699 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.004787 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003623 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003472 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003590 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003282 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003005 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003529 | | 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003216 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003357 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004274 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005217 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005264 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004292 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005947 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004280 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004509 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004860 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011129 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003338 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004758 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003275 | | 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | -0.003217 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003357 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004274 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005755 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005541 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003713 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003468 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005219 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005263 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004292 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005946 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004281 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004509 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004861 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003339 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004754 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003590 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003005 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003529 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007938 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007689 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008955 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007278 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.005650 | | 1 3 5 3 | 11 3 1 1 | 127 99 | (+) 16787 | 0.003034 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011127 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008171 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004196 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003719 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003699 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.004787 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003623 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003276 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003282 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003095 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006479 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005388 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004316 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004266 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004131 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004770 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003132 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003149 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005325 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004758 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.002991 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005386 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.004545 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003096 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.005864 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003088 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003040 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | -0.003092 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003476 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004019 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003095 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004317 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004266 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006480 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005387 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004131 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004770 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003132 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003148 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005324 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004758 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.002991 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005385 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004545 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003095 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005864 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003088 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003040 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003092 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003476 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004019 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003478 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003193 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003160 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003475 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003458 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003349 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003477 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003193 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003160 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003475 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007940 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007277 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003458 | | 8 2 1 3 | 6 1 3 1 | 22 40 | (+) 56756 | 0.003034 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003719 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.002960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0948 % Double Excitation Contribution (+/-): 0.2610 % / 0.6442 % ||T1||/||T2|| : 10.4629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.488663 | | 5 1 | 1 3 | 57 | | 0.795211 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022819 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019029 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5069231739 13.7940812491 2 0.6773812948 18.4324826691 3 0.7785079696 21.1842794711 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.634905483031460 @@ 6 2 -108.464447362113830 @@ 6 3 -108.363320687310946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0853 % Double Excitation Contribution : 3.9147 % ||T1||/||T2|| : 4.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.933106 | | 6 1 | 2 3 | 34 | | 0.278873 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.058568 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.049979 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.054549 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076388 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.043278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7131 % Double Excitation Contribution : 4.2869 % ||T1||/||T2|| : 4.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.968574 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.055050 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.066570 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.066141 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.055423 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059643 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4688 % Double Excitation Contribution : 3.5312 % ||T1||/||T2|| : 5.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.973318 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061782 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054435 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.059493 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.039137 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049888 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037583 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548412714 12.3768605917 2 0.6720791959 18.2882052181 3 0.7721150381 21.0103189560 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.686987385463212 @@ 6 2 -108.469749461040976 @@ 6 3 -108.369713618804965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0534 % Double Excitation Contribution (+/-): 0.2618 % / 0.6849 % ||T1||/||T2|| : 10.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.928239 | | 6 1 | 2 3 | 34 | | 0.346243 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027814 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.023811 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.021183 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.019773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.3452 % / 0.9612 % ||T1||/||T2|| : 8.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.975235 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.027191 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.023019 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.032785 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.025092 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.032727 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.027460 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.028738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.3756 % / 0.8463 % ||T1||/||T2|| : 8.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.968632 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030927 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026879 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.022361 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.024717 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.025064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5069231739 13.7940812491 2 0.6773812948 18.4324826691 3 0.7785079696 21.1842794711 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.634905483031474 @@ 7 2 -108.464447362113788 @@ 7 3 -108.363320687310946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0853 % Double Excitation Contribution : 3.9147 % ||T1||/||T2|| : 4.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.933106 | | 7 1 | 2 3 | 34 | | 0.278873 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076388 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.054549 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.049979 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.058568 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.043278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7131 % Double Excitation Contribution : 4.2869 % ||T1||/||T2|| : 4.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.968574 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.055423 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.066141 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.066570 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.055050 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059643 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4688 % Double Excitation Contribution : 3.5312 % ||T1||/||T2|| : 5.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.973318 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.059493 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.039137 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049888 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043442 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054435 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037583 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548412714 12.3768605917 2 0.6720791959 18.2882052181 3 0.7721150381 21.0103189560 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.686987385463212 @@ 7 2 -108.469749461040934 @@ 7 3 -108.369713618804980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0534 % Double Excitation Contribution (+/-): 0.2618 % / 0.6849 % ||T1||/||T2|| : 10.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.928239 | | 7 1 | 2 3 | 34 | | 0.346243 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.021183 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.023811 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027814 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.019773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.3452 % / 0.9612 % ||T1||/||T2|| : 8.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.975235 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.027460 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.025092 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.032727 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.023019 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.032785 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.027191 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.028738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.3756 % / 0.8463 % ||T1||/||T2|| : 8.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.968632 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.022361 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.024717 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.025064 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026879 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6154459186 16.7471353525 2 0.6274754813 17.0744764030 3 0.9917189670 26.9860458393 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.526382738265269 @@ 8 2 -108.514353175638647 @@ 8 3 -108.150109689904184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0203 % Double Excitation Contribution : 1.9797 % ||T1||/||T2|| : 7.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.653540 | | 6 3 | 2 1 | 42 | | 0.246054 | | 7 2 | 1 1 | 25 | | -0.653539 | | 7 2 | 2 1 | 26 | | -0.246054 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006609 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006423 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008654 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006241 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006693 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006517 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006395 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.007170 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008306 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007015 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012403 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007015 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006908 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006886 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006517 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006396 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.007170 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012402 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007015 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.006908 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008306 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007015 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006886 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008654 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006241 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006693 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006609 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006423 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006424 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.013843 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011094 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013840 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011097 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006040 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006040 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006665 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008645 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010099 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006458 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006472 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012153 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012154 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.005830 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.005830 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.013068 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006902 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.013065 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006900 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.008366 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.005738 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.008364 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.005737 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005923 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006424 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013840 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011097 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.013842 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011095 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006040 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006040 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012153 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006665 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008644 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010098 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006458 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006473 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012154 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.013065 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006900 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.005830 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.005830 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.008366 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.005738 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.013069 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006902 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.008364 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.005737 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005924 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006515 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.006220 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006397 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017715 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008844 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.010420 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007015 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006020 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007142 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.011789 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.012729 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007171 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.008869 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.010514 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.005899 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012618 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011813 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.006888 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.007758 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010220 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.022484 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012940 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.010385 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007015 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008180 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007632 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006515 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.006221 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006396 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.022482 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012941 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010386 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007015 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008180 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.011787 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.012728 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007171 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.008869 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.010515 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.005900 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012617 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011814 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006888 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017713 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008844 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010421 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007015 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006019 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007759 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010220 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007143 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.005628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7163 % Double Excitation Contribution : 2.2837 % ||T1||/||T2|| : 6.5414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.659742 | | 6 3 | 2 1 | 42 | | 0.226916 | | 7 2 | 1 1 | 25 | | 0.659741 | | 7 2 | 2 1 | 26 | | 0.226916 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.007584 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008698 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006991 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.007051 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.011221 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006280 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.013193 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007271 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.013192 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.007271 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011221 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006280 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008698 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006991 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.007051 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.007585 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006450 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009067 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.008979 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013904 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011131 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.030134 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.014979 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014676 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.006148 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.019626 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013600 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.009726 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006523 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006539 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012317 | | 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.010333 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013287 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.006867 | | 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | 0.010087 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008336 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006115 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.006450 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013904 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011132 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009067 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008979 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.030134 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.014979 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014676 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.006148 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.019626 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.013600 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.009726 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006523 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006539 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012318 | | 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.010334 | | 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | 0.010087 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.013287 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006867 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.008336 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006115 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006578 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.006478 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006432 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.018542 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011096 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.010315 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007126 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.008980 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.012675 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013282 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007279 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.009077 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.011074 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.006121 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013417 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.012388 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006981 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008037 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010614 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006416 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.023485 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.013271 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.010887 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007053 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008298 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008004 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006233 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006578 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.006478 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006432 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.023483 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013271 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010887 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007053 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008298 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012675 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.013281 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007279 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009077 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011074 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.006121 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.013417 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012388 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006981 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.018541 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.011096 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010315 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007126 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.008037 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010614 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008981 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008004 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006417 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.006045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5755 % Double Excitation Contribution : 3.4245 % ||T1||/||T2|| : 5.3105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.238181 | | 6 3 | 2 1 | 42 | | -0.646705 | | 7 2 | 1 1 | 25 | | -0.238217 | | 7 2 | 2 1 | 26 | | 0.646813 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.013547 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010257 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.017249 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019663 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019666 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.017247 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010260 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.013545 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.012398 | | 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | -0.011320 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.012396 | | 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | -0.011322 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.019476 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.020706 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010548 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.016529 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.011922 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.007642 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.007642 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017389 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.010752 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012397 | | 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.011325 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.012399 | | 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.011322 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.019474 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.007643 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.020708 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010547 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.016531 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.011923 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.007644 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.017386 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.010751 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007668 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.031912 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008727 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.016363 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.026216 | | 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | 0.011938 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.011502 | | 8 1 1 1 | 5 6 2 3 | 13 60 | 41697 | -0.007650 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.022928 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.034124 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018937 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018235 | | 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | 0.009040 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.011590 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.029699 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.012149 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.018345 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.008000 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.018957 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.015324 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034329 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009558 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016184 | | 4 1 5 1 | 1 5 1 3 | 57 59 | 41669 | -0.008798 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.012141 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.018509 | | 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.013764 | | 4 1 5 1 | 8 6 2 3 | 72 60 | 41756 | 0.007635 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.007667 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.034323 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009557 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.016181 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.034117 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018933 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018231 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.029692 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.012148 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.018342 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.031906 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008726 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016360 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007999 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.018954 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.015321 | | 4 2 5 2 | 1 15 2 1 | 65 96 | 44341 | 0.008796 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.012140 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.022924 | | 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.009039 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.011589 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.018506 | | 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.013762 | | 8 3 1 3 | 8 2 1 1 | 8 98 | 44428 | -0.007634 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.026210 | | 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011936 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011501 | | 7 3 2 3 | 12 1 1 1 | 36 97 | 44384 | 0.007649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.007402 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5819416346 15.8354374082 2 0.6154708536 16.7478138682 3 0.9773644169 26.5954386621 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.559887022253406 @@ 8 2 -108.526357803270045 @@ 8 3 -108.164464239979267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.1427 % / 0.4048 % ||T1||/||T2|| : 13.4773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.645707 | | 6 3 | 2 1 | 42 | | 0.272627 | | 7 2 | 1 1 | 25 | | 0.645704 | | 7 2 | 2 1 | 26 | | 0.272625 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003223 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003752 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003377 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003111 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003358 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003763 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.002979 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004695 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003324 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003358 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007939 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004695 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007278 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003324 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003034 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003763 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.002979 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003719 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003752 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003377 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003111 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003223 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003095 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006481 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005386 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004316 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004266 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004131 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004770 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003132 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003148 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005323 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004758 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.002991 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005385 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004545 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003095 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003040 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003092 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003476 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.005862 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003087 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004019 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003095 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004316 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004266 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006481 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005386 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005323 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004131 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004770 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003132 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003148 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.005862 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003087 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004019 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004758 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.002991 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005385 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004544 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003095 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003040 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003092 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003476 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003216 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003477 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003193 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004274 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003161 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008182 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004194 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004853 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.003458 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003204 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005218 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005265 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004292 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005947 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003475 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004280 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004509 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.004861 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005756 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005541 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003350 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.003713 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003338 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004756 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010635 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005260 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005185 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003472 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003470 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.003216 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003477 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003193 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004274 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003161 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010635 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005260 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005185 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003473 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005219 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005265 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004292 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005947 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003475 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004280 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004509 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004861 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005756 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005541 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003350 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007939 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008181 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004194 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007278 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004853 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.003458 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003034 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.003713 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003338 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004755 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003204 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003719 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.002960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2806 % Double Excitation Contribution (+/-): 0.1776 % / 0.5418 % ||T1||/||T2|| : 11.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.657637 | | 6 3 | 2 1 | 42 | | -0.247820 | | 7 2 | 1 1 | 25 | | 0.657638 | | 7 2 | 2 1 | 26 | | 0.247822 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003803 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003876 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003785 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003686 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003607 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005266 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005153 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003465 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003686 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003608 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008188 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005153 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008074 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005266 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003464 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004534 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003876 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003785 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003803 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004568 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004468 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004566 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004468 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014810 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007538 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.007396 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008699 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.009809 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004668 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006873 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.004668 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.005062 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005033 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005142 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005612 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004645 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003536 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003849 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005141 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004566 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004468 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004568 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004468 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014810 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.007538 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.007396 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.009809 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006873 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.005062 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003848 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005142 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005141 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005033 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005612 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004644 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003536 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003441 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003686 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004543 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008816 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005423 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004913 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003539 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004309 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005713 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005927 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004544 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.006402 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003608 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004462 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004835 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005287 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006345 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005940 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003466 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.003903 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003728 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005142 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011400 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005536 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005549 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003606 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003840 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003441 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003686 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004543 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.011400 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005536 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.005550 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003606 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005712 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.005926 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004544 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006402 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003608 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004462 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.004836 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005287 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006344 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005941 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003466 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008188 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.008815 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005423 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008074 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004913 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003538 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003903 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003729 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005143 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004310 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004534 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.3363 % / 0.8395 % ||T1||/||T2|| : 9.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.271492 | | 6 3 | 2 1 | 42 | | 0.636522 | | 7 2 | 1 1 | 25 | | -0.271494 | | 7 2 | 2 1 | 26 | | 0.636526 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006493 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007301 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006730 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008623 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006706 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008622 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006115 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006730 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.015931 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007300 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | 0.008075 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006494 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005520 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005457 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005222 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009583 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010754 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005746 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005438 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005746 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.008396 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005157 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006333 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006163 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.010230 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004853 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005343 | | 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.005224 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.005896 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006564 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005223 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005521 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005457 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009586 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010751 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005437 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.008397 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005156 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005231 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.005466 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006332 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006165 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.010231 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004854 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005343 | | 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.005224 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005896 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006564 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004675 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016443 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004636 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008493 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.013903 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005893 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | 0.006481 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.011534 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011382 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.017287 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006858 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009828 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007933 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009424 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.004921 | | 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | -0.004487 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.005860 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.015097 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.006281 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.009423 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010643 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009679 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.006245 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.007647 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015908 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005050 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007933 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.006554 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.006163 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.009437 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007026 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004675 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015906 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005050 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007932 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.011381 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.017287 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006857 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009827 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.004921 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007933 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009424 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.015096 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006282 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.009423 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006704 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016442 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004636 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006115 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008492 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010644 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009681 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.006246 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.007649 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.006553 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.006162 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.015933 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.011536 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | -0.004486 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | -0.008074 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.005859 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.009438 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007025 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.013906 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005892 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | 0.006480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.004337 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.1418286569027742 Iter. 1: Coupled cluster CCSD energy : -109.1429500889636017 Iter. 2: Coupled cluster CCSD energy : -109.1484356183077153 Iter. 3: Coupled cluster CCSD energy : -109.1486160447776541 Iter. 4: Coupled cluster CCSD energy : -109.1486752827953666 Iter. 5: Coupled cluster CCSD energy : -109.1486872062299369 Iter. 6: Coupled cluster CCSD energy : -109.1486908192544973 Iter. 7: Coupled cluster CCSD energy : -109.1486910543301860 Iter. 8: Coupled cluster CCSD energy : -109.1486910390528919 Iter. 9: Coupled cluster CCSD energy : -109.1486910394986012 CCSD energy converged to within 0.10D-07 is -109.148691039499 Final 2-norm of the CC vector function: 6.37274581D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7076717503 Total RSTAR energy: -109.1418286569 Total CCSD energy: -109.1486910395 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6290115166 17.1162740499 2 0.6694664550 18.2171089230 3 0.7259848743 19.7550533452 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.519679522927731 @@ 1 2 -108.479224584485507 @@ 1 3 -108.422706165197809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9100 % Double Excitation Contribution : 5.0900 % ||T1||/||T2|| : 4.3181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.058518 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.066445 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.058209 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.066445 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.058209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0625 % Double Excitation Contribution : 4.9375 % ||T1||/||T2|| : 4.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.378135 | | 5 5 | 1 2 | 140 | | 0.854513 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.067212 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.045278 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.054671 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.049670 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.054671 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.049670 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4203 % Double Excitation Contribution : 5.5797 % ||T1||/||T2|| : 4.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.849097 | | 5 5 | 1 2 | 140 | | 0.419542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.066566 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.064490 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.054221 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.064490 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.054221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194340 Printed all double excitations greater than 0.047243 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5717590549 15.5583553175 2 0.6467033349 17.5976929145 3 0.7194962651 19.5784893084 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.576931984630846 @@ 1 2 -108.501987704646893 @@ 1 3 -108.429194774357242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8822 % Double Excitation Contribution (+/-): 0.3011 % / 0.8168 % ||T1||/||T2|| : 9.4053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.901913 | | 5 5 | 1 2 | 140 | | -0.366756 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.027067 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024333 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.027067 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4954 % Double Excitation Contribution (+/-): 0.2897 % / 1.2148 % ||T1||/||T2|| : 8.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.318131 | | 1 1 | 2 3 | 56 | | -0.543107 | | 5 5 | 1 2 | 140 | | 0.755303 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.030808 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.025340 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.025340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1411 % Double Excitation Contribution (+/-): 0.4215 % / 1.4374 % ||T1||/||T2|| : 7.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.203646 | | 1 1 | 2 3 | 56 | | 0.813482 | | 5 5 | 1 2 | 140 | | 0.492103 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.028602 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.027905 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.027905 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.030588 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.030588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027268 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5801235484 15.7859647646 2 0.6387921581 17.3824188444 3 0.7417882100 20.1850839839 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.568567491102897 @@ 2 2 -108.509898881396623 @@ 2 3 -108.406902829527482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6653 % Double Excitation Contribution : 6.3347 % ||T1||/||T2|| : 3.8453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.931746 | | 6 5 | 2 2 | 98 | | 0.226753 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.115243 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.073231 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073697 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.059592 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.053861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0402 % Double Excitation Contribution : 4.9598 % ||T1||/||T2|| : 4.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.078011 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.063774 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056589 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.064928 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.056580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194977 Printed all double excitations greater than 0.044541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1156 % Double Excitation Contribution : 3.8844 % ||T1||/||T2|| : 4.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.964107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.040799 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049547 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.059892 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044584 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.041909 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.039988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4901162893 13.3367426555 2 0.6269157325 17.0592448643 3 0.7312725623 19.8989386562 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.658574750206000 @@ 2 2 -108.521775306999430 @@ 2 3 -108.417418477150960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7960 % Double Excitation Contribution (+/-): 0.2026 % / 1.0015 % ||T1||/||T2|| : 9.0583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.923063 | | 6 5 | 2 2 | 98 | | 0.352465 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.023813 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035959 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.029239 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5510 % Double Excitation Contribution (+/-): 0.3064 % / 1.1425 % ||T1||/||T2|| : 8.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.027006 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.032689 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.027880 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.032256 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.028096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7754 % Double Excitation Contribution (+/-): 0.2812 % / 0.9434 % ||T1||/||T2|| : 8.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959537 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022456 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022408 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022133 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5801235484 15.7859647646 2 0.6387921581 17.3824188444 3 0.7417882100 20.1850839839 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.568567491102911 @@ 3 2 -108.509898881396694 @@ 3 3 -108.406902829527496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6653 % Double Excitation Contribution : 6.3347 % ||T1||/||T2|| : 3.8453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.931746 | | 7 5 | 2 2 | 98 | | 0.226753 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.053861 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073697 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.059592 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.115243 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.073231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0402 % Double Excitation Contribution : 4.9598 % ||T1||/||T2|| : 4.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.078011 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.064928 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056580 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.063774 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194977 Printed all double excitations greater than 0.044541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1156 % Double Excitation Contribution : 3.8844 % ||T1||/||T2|| : 4.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.964107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.040799 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049547 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044584 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.059892 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.041909 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.039988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4901162893 13.3367426555 2 0.6269157325 17.0592448643 3 0.7312725623 19.8989386562 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.658574750206000 @@ 3 2 -108.521775306999501 @@ 3 3 -108.417418477150989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7960 % Double Excitation Contribution (+/-): 0.2026 % / 1.0015 % ||T1||/||T2|| : 9.0583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.923063 | | 7 5 | 2 2 | 98 | | 0.352465 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035959 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.029239 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.023813 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5510 % Double Excitation Contribution (+/-): 0.3064 % / 1.1425 % ||T1||/||T2|| : 8.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.027006 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.032256 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028096 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.032689 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.027880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7754 % Double Excitation Contribution (+/-): 0.2812 % / 0.9434 % ||T1||/||T2|| : 8.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959537 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022408 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022456 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022133 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7715078562 20.9937966958 2 0.7756414619 21.1062778281 3 0.9847813216 26.7972629061 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.377183183306670 @@ 4 2 -108.373049577630127 @@ 4 3 -108.163909717852505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2343 % Double Excitation Contribution : 3.7657 % ||T1||/||T2|| : 5.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689768 | | 3 2 | 1 1 | 25 | | 0.689768 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040631 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2702 % Double Excitation Contribution : 3.7298 % ||T1||/||T2|| : 5.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.690119 | | 3 2 | 1 1 | 25 | | 0.690119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.007952 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009320 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009320 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | -0.007952 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013138 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012619 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.011929 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011754 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.013140 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012616 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011754 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.018771 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017024 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.029015 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.021578 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.013140 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011754 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012616 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.011929 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013138 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011754 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012619 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.012547 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.012547 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.012547 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.012547 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.022229 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011288 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.018771 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.029015 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017024 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.021578 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.022229 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011288 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009561 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036491 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.017892 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009562 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.022011 | | 4 1 1 1 | 8 5 1 3 | 8 59 | 16612 | -0.007936 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031210 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013295 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022684 | | 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.007847 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012113 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009561 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.035395 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.014405 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018155 | | 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | -0.008771 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008979 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.035395 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.010607 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019759 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.035395 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.010607 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019759 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031210 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013295 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022684 | | 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.007847 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012113 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008979 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.035395 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.014405 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018155 | | 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | 0.008771 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036491 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.017892 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009562 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.022011 | | 8 2 5 2 | 1 13 2 1 | 63 94 | 19117 | 0.007936 | | 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.007846 | | 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.007846 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.008251 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009350 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009359 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.028495 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.022017 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.008251 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008473 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.007825 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009350 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009359 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.028495 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.022017 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008473 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.007825 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010470 | | 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | 0.008661 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010470 | | 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | -0.008661 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.012376 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.011989 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.014047 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.011989 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.012376 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.011989 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.014047 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.011989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.007725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0679 % Double Excitation Contribution : 11.9321 % ||T1||/||T2|| : 2.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.936543 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.113001 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.194893 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.085779 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.085779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.187689 Printed all double excitations greater than 0.069086 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7631754929 20.7670615577 2 0.7765505811 21.1310162197 3 0.9791648451 26.6444308056 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.385515546569138 @@ 4 2 -108.372140458437315 @@ 4 3 -108.169526194372864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8940 % Double Excitation Contribution (+/-): 0.2424 % / 0.8636 % ||T1||/||T2|| : 9.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697655 | | 3 2 | 1 1 | 25 | | 0.697655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004411 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004411 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005616 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005618 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006646 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006314 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005812 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004502 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008970 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008316 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013390 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010193 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006646 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005812 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006314 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005616 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005618 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006471 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007042 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006471 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008067 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.011319 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005377 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004639 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004502 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008970 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013390 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008316 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.010193 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008067 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.011319 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004639 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005377 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012431 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018966 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008154 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008980 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004893 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009020 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011226 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011587 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015974 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005218 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006926 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007549 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011483 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004307 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006112 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016475 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007538 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009195 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004648 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006266 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004588 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015254 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004625 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005229 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009370 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009760 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015254 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005229 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009760 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011587 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015974 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005218 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006926 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007549 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011483 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004307 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006112 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006266 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004588 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016475 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007538 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009195 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004648 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012431 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018966 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008154 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008980 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004893 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009020 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011226 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.004625 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009370 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.004584 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004677 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004619 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014003 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010776 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.004584 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004677 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004619 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.014003 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010776 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005077 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004258 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005077 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004258 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005332 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005228 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.007679 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006179 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005228 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005332 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.007679 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.004207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8052 % Double Excitation Contribution (+/-): 0.2523 % / 0.9425 % ||T1||/||T2|| : 9.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.699228 | | 3 2 | 1 1 | 25 | | 0.699228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005857 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004703 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004703 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005802 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005780 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005802 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005778 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004952 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009552 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008637 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.014267 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010938 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005802 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005778 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005802 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005780 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.005800 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005648 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.005402 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005648 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.008725 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.011741 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005625 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004654 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004952 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.009552 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.014267 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008637 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010938 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008725 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.011741 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004654 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005625 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.004891 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012338 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019184 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007930 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008870 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004892 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008991 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011211 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011462 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016020 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005174 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006939 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007484 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011538 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006167 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.004891 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019048 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007688 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009415 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004695 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006378 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004573 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016589 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004719 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005046 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010572 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009830 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.016589 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005046 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009830 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011462 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016020 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005174 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006939 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.007484 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011538 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006167 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006378 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004573 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.019048 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007688 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009415 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | -0.004695 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.012338 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019184 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007930 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008870 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.004892 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008991 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011211 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.004719 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010572 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.004553 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.004549 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004536 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.013966 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011086 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.004553 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004549 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004536 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.013966 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011086 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005080 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004379 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005080 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | -0.004379 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006183 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.004900 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008425 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007840 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004516 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.004900 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006183 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.008425 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.007840 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.004516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.004372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5340 % Double Excitation Contribution (+/-): 0.2641 % / 1.2019 % ||T1||/||T2|| : 8.1983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.986254 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.033778 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.028769 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.033778 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.028769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024216 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6140014050 16.7078281360 2 0.6195404001 16.8585518611 3 0.6500876969 17.6897860897 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.534689634532398 @@ 5 2 -108.529150639384639 @@ 5 3 -108.498603342629849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2266 % Double Excitation Contribution : 4.7734 % ||T1||/||T2|| : 4.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.458159 | | 5 1 | 1 3 | 57 | | 0.804482 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.069488 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061417 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.052377 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.049868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5906 % Double Excitation Contribution : 3.4094 % ||T1||/||T2|| : 5.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.654120 | | 6 2 | 2 1 | 86 | | 0.230587 | | 7 3 | 1 1 | 101 | | -0.654120 | | 7 3 | 2 1 | 102 | | -0.230587 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.052250 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.052250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9629 % Double Excitation Contribution : 6.0371 % ||T1||/||T2|| : 3.9452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.770177 | | 1 5 | 2 2 | 145 | | -0.222496 | | 5 1 | 1 3 | 57 | | 0.481245 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.060601 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.056918 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.060601 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.056918 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.079402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193869 Printed all double excitations greater than 0.049141 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5344760991 14.5438344828 2 0.5760184232 15.6742586258 3 0.5878354708 15.9958168480 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.614214940428269 @@ 5 2 -108.572672616293829 @@ 5 3 -108.560855568704355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.1519 % / 0.4611 % ||T1||/||T2|| : 12.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.606929 | | 6 2 | 2 1 | 86 | | 0.298620 | | 7 3 | 1 1 | 101 | | 0.606929 | | 7 3 | 2 1 | 102 | | 0.298620 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003373 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005132 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003235 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005132 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003235 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006865 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007425 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005780 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005048 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003723 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006806 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003668 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003562 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006044 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005539 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004473 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003503 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004154 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009821 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.009142 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003698 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003798 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003562 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005048 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003723 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006806 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003668 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006044 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005539 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004473 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003503 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004154 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.009142 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003698 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003798 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005205 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007425 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007166 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005780 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004852 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009821 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006865 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003572 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.003996 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003203 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005340 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004415 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003553 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005340 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004415 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003553 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003337 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007065 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005787 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007065 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005785 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004103 | | 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003251 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004104 | | 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003250 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007700 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003168 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004307 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003740 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003684 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004296 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005584 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003208 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007700 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003167 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003740 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004491 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004251 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005293 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003915 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007575 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004298 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003522 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003497 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003963 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004949 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003373 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005309 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003210 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007574 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004297 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004951 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003374 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003477 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003752 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003443 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003337 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007065 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005785 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007065 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005787 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004104 | | 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003250 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004103 | | 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003251 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004307 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.003684 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004296 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005584 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003208 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007700 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003168 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007700 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003167 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003740 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003740 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007574 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004297 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004951 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003374 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005310 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003208 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.004491 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004251 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005293 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003915 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007575 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004298 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003522 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003497 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003963 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004949 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003373 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003477 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003752 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003443 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003132 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003132 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005205 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007166 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004852 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003572 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.003996 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.003132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3527 % Double Excitation Contribution (+/-): 0.1255 % / 0.5218 % ||T1||/||T2|| : 12.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.643814 | | 6 2 | 2 1 | 86 | | 0.276132 | | 7 3 | 1 1 | 101 | | -0.643814 | | 7 3 | 2 1 | 102 | | -0.276132 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007332 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006538 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009434 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006255 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005873 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006119 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004285 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.003965 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004376 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005277 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003986 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003532 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003691 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003586 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003761 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003883 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004662 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.004785 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003729 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006330 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004825 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004224 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004880 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010674 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003401 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005339 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003883 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005873 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006119 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004285 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003532 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.004662 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004785 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003729 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006330 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004825 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004224 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004880 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003401 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005339 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003691 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003761 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006085 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006538 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009434 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005991 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006255 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010674 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007332 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.003965 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003395 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004376 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005277 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003986 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003586 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003461 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007406 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006270 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004294 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004730 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004069 | | 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003241 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004436 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003605 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004481 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005937 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003368 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003451 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007654 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003300 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003385 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004185 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003981 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005220 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004542 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003249 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005048 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006183 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004472 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007511 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004414 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003306 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004335 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005052 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003478 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003731 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003218 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003461 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004294 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004730 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007406 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006270 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004069 | | 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | 0.003241 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004436 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003605 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004481 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005937 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003368 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003451 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007654 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003300 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003385 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004185 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003249 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.003981 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005220 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004542 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005048 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006183 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004472 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007511 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004414 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003306 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004335 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005052 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003478 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003731 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | -0.003218 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003412 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004107 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004013 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005424 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004736 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004908 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003605 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003412 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004107 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004013 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005424 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006085 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005991 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004736 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004908 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9562 % Double Excitation Contribution (+/-): 0.2066 % / 0.8372 % ||T1||/||T2|| : 9.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.537201 | | 5 1 | 1 3 | 57 | | 0.770565 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.021767 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.021767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020433 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5051669242 13.7462912659 2 0.6775261528 18.4364244560 3 0.7764023096 21.1269815484 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.643524115250358 @@ 6 2 -108.471164886704940 @@ 6 3 -108.372288729884573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9014 % Double Excitation Contribution : 5.0986 % ||T1||/||T2|| : 4.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.924922 | | 6 1 | 2 3 | 34 | | 0.284706 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.062139 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.051813 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.064322 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.096656 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.047180 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6841 % Double Excitation Contribution : 5.3159 % ||T1||/||T2|| : 4.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.961808 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.059302 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.069429 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068005 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.059654 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051225 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.062322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8721 % Double Excitation Contribution : 4.1279 % ||T1||/||T2|| : 4.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.969418 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042195 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.040908 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053223 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045519 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061918 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043901 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040635 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4531386780 12.3305306668 2 0.6705428392 18.2463988273 3 0.7700237410 20.9534118672 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.695552361521649 @@ 6 2 -108.478148200278113 @@ 6 3 -108.378667298497390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.2196 % / 0.8853 % ||T1||/||T2|| : 9.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.924846 | | 6 1 | 2 3 | 34 | | 0.352280 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033244 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.027438 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.022037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.2330 % / 1.2952 % ||T1||/||T2|| : 8.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.971455 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.029480 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.034565 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.034907 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.029778 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.035600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6874 % Double Excitation Contribution (+/-): 0.3055 % / 1.0071 % ||T1||/||T2|| : 8.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.970522 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024730 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026872 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.025825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022914 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5051669242 13.7462912659 2 0.6775261528 18.4364244560 3 0.7764023096 21.1269815484 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.643524115250358 @@ 7 2 -108.471164886705012 @@ 7 3 -108.372288729884559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9014 % Double Excitation Contribution : 5.0986 % ||T1||/||T2|| : 4.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.924922 | | 7 1 | 2 3 | 34 | | 0.284706 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.096656 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.047180 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.064322 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.051813 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.062139 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6841 % Double Excitation Contribution : 5.3159 % ||T1||/||T2|| : 4.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.961808 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.059654 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068005 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.069429 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.059302 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051225 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.062322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8721 % Double Excitation Contribution : 4.1279 % ||T1||/||T2|| : 4.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.969418 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042195 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.040908 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061918 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043901 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049939 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045519 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040635 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4531386780 12.3305306668 2 0.6705428392 18.2463988273 3 0.7700237410 20.9534118672 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.695552361521663 @@ 7 2 -108.478148200278184 @@ 7 3 -108.378667298497376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.2196 % / 0.8853 % ||T1||/||T2|| : 9.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.924846 | | 7 1 | 2 3 | 34 | | 0.352280 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.022037 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.027438 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.2330 % / 1.2952 % ||T1||/||T2|| : 8.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.971455 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.029778 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.034907 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.034565 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.029480 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.035600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6874 % Double Excitation Contribution (+/-): 0.3055 % / 1.0071 % ||T1||/||T2|| : 8.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.970522 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024730 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.025825 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022914 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6104383668 16.6108729357 2 0.6195404001 16.8585518618 3 0.9870655964 26.8594211849 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.538252672691343 @@ 8 2 -108.529150639357894 @@ 8 3 -108.161625443067507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5150 % Double Excitation Contribution : 2.4850 % ||T1||/||T2|| : 6.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650464 | | 6 3 | 2 1 | 42 | | 0.248917 | | 7 2 | 1 1 | 25 | | -0.650464 | | 7 2 | 2 1 | 26 | | -0.248917 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.006881 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007159 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009137 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006783 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006805 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008064 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008074 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011032 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007323 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009340 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012997 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009340 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007530 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009809 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007268 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008064 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008074 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011032 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012997 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009340 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007530 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007323 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009340 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009809 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007268 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009137 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006783 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006805 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.006881 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007159 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006910 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014863 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012493 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014861 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012496 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007619 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007619 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.009235 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.009305 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008651 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.012142 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006751 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007081 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015963 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006526 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015964 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.006523 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.008430 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.008430 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006384 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006384 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.015887 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009267 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015884 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009266 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010337 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.006897 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010333 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006895 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008179 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006879 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006910 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014861 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012496 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014863 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012493 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007619 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007619 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015963 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006526 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.009235 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.008430 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.009305 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008651 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.012142 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006751 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007081 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015964 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.006523 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.008430 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015884 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009266 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006384 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006384 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010337 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.006897 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.015887 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009267 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010333 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006895 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008179 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006879 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008063 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008076 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.013883 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009544 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.007706 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009340 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007272 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007461 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.010901 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.013512 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011032 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009986 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.010558 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012951 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012976 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009810 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.008808 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007265 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010831 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.020725 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015218 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.007859 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009340 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010397 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007271 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008063 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008076 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.020725 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015218 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.007859 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009340 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010397 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.010901 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.013512 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011032 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009986 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.010558 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012951 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012976 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009810 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.013883 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009544 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.007706 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009340 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007272 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.008808 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007265 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010831 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007461 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.006306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5906 % Double Excitation Contribution : 3.4094 % ||T1||/||T2|| : 5.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.654120 | | 6 3 | 2 1 | 42 | | 0.230587 | | 7 2 | 1 1 | 25 | | 0.654120 | | 7 2 | 2 1 | 26 | | 0.230587 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052250 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4404 % Double Excitation Contribution : 4.5596 % ||T1||/||T2|| : 4.5751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.240483 | | 6 3 | 2 1 | 42 | | -0.640975 | | 7 2 | 1 1 | 25 | | -0.240517 | | 7 2 | 2 1 | 26 | | 0.641073 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.045320 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.045313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042707 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5760188699 15.6742707815 2 0.6064446609 16.5021986687 3 0.9720377597 26.4504929464 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.572672169580059 @@ 8 2 -108.542246378640129 @@ 8 3 -108.176653279775906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3527 % Double Excitation Contribution (+/-): 0.1255 % / 0.5218 % ||T1||/||T2|| : 12.3890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.643811 | | 6 3 | 2 1 | 42 | | 0.276138 | | 7 2 | 1 1 | 25 | | 0.643811 | | 7 2 | 2 1 | 26 | | 0.276138 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003378 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003808 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003860 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003637 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004576 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003651 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006084 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004576 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005991 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003651 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003637 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003394 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003808 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003860 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003378 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003461 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007406 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006269 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004293 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004731 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004070 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.003240 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004434 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.003609 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004481 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005937 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003369 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003451 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007654 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003301 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004186 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003383 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003982 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005218 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004541 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003249 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005048 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006183 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004472 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003306 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004334 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007510 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004414 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005054 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003479 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003730 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003461 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004293 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004731 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007406 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006269 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004070 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.003240 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007654 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003301 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004434 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004186 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.003609 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004481 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005937 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003369 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003451 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003383 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007510 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004414 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003249 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005054 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003479 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003982 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005218 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004541 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005048 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006183 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004472 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003306 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004334 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003730 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003412 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004106 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003883 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004013 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006613 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004540 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.003715 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004735 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003494 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003409 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004663 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.004785 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003729 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.006330 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005425 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004825 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004223 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.004880 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005873 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006120 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004909 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004286 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003604 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003400 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005338 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010599 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006114 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.004521 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004292 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003531 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003412 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004106 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003883 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004013 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010599 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006114 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.004521 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004292 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004663 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.004785 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003729 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.006330 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005425 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004825 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004223 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004880 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005873 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006120 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004909 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006084 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006613 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004540 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005991 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003715 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004735 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003494 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004286 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003604 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003400 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005338 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003409 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003394 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9818 % Double Excitation Contribution (+/-): 0.1549 % / 0.8633 % ||T1||/||T2|| : 9.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.654408 | | 6 3 | 2 1 | 42 | | -0.253050 | | 7 2 | 1 1 | 25 | | 0.654408 | | 7 2 | 2 1 | 26 | | 0.253050 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.026547 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.2772 % / 1.2266 % ||T1||/||T2|| : 8.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.275817 | | 6 3 | 2 1 | 42 | | 0.631559 | | 7 2 | 1 1 | 25 | | -0.275814 | | 7 2 | 2 1 | 26 | | 0.631551 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025017 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.025018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.1486910394986012 Iter. 1: Coupled cluster CC3 energy : -109.1625703661101454 Iter. 2: Coupled cluster CC3 energy : -109.1623444191295249 Iter. 3: Coupled cluster CC3 energy : -109.1626537531926147 Iter. 4: Coupled cluster CC3 energy : -109.1626557573929546 Iter. 5: Coupled cluster CC3 energy : -109.1626552821987275 Iter. 6: Coupled cluster CC3 energy : -109.1626554572567755 Iter. 7: Coupled cluster CC3 energy : -109.1626556837087065 Iter. 8: Coupled cluster CC3 energy : -109.1626556682185054 Iter. 9: Coupled cluster CC3 energy : -109.1626556675386155 CC3 energy converged to within 0.10D-07 is -109.162655667539 Final 2-norm of the CC vector function: 1.99373435D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7076717503 Total RSTAR energy: -109.1486910395 Total CC3 energy: -109.1626556675 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.725985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6250029801 17.0071962227 2 0.6670052563 18.1501362994 3 0.7223600208 19.6564160639 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.537652687482577 @@ 1 2 -108.495650411232617 @@ 1 3 -108.440295646738463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3427 % Double Excitation Contribution : 6.6573 % ||T1||/||T2|| : 3.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072442 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079074 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065661 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079074 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7684 % Double Excitation Contribution : 6.2316 % ||T1||/||T2|| : 3.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.380201 | | 5 5 | 1 2 | 140 | | 0.846614 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.078202 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.052008 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065962 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056607 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065962 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056607 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.193668 Printed all double excitations greater than 0.049926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5657 % Double Excitation Contribution : 7.4343 % ||T1||/||T2|| : 3.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.839771 | | 5 5 | 1 2 | 140 | | 0.418919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.080984 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059564 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059564 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.076169 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.060875 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.076169 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.060875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.192422 Printed all double excitations greater than 0.054532 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= 0.722360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624998 17.007071 2 0.667003 18.150087 3 0.722356 19.656320 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.440299182447902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3427 % Double Excitation Contribution : 6.6573 % ||T1||/||T2|| : 3.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072441 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079075 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065661 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079075 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7684 % Double Excitation Contribution : 6.2316 % ||T1||/||T2|| : 3.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.380177 | | 5 5 | 1 2 | 140 | | 0.846620 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.078204 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.052008 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065962 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056607 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065962 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056607 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.193668 Printed all double excitations greater than 0.049926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5658 % Double Excitation Contribution : 7.4342 % ||T1||/||T2|| : 3.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.839783 | | 5 5 | 1 2 | 140 | | 0.418895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.080985 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059561 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059561 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.076170 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.060875 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.076170 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.060875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.192422 Printed all double excitations greater than 0.054531 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= 0.667003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625033 17.008002 2 0.667027 18.150723 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.495628836743478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3773 % Double Excitation Contribution : 6.6227 % ||T1||/||T2|| : 3.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072070 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.078805 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065537 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.078805 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7971 % Double Excitation Contribution : 6.2029 % ||T1||/||T2|| : 3.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.380161 | | 5 5 | 1 2 | 140 | | 0.846803 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.077914 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.051833 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065713 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056487 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065713 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056487 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049811 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.625033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625056 17.008627 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.537600115712038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4004 % Double Excitation Contribution : 6.5996 % ||T1||/||T2|| : 3.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071822 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.078626 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065454 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.078626 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051379 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.719496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5690680201 15.4851285372 2 0.6446728920 17.5424417546 3 0.7161565551 19.4876111755 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.593587647416129 @@ 1 2 -108.517982775515577 @@ 1 3 -108.446499112429862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5795 % Double Excitation Contribution (+/-): 0.3940 % / 1.0266 % ||T1||/||T2|| : 8.3304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.902474 | | 5 5 | 1 2 | 140 | | -0.362230 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031640 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027177 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031640 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.3797 % / 1.5876 % ||T1||/||T2|| : 7.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.304085 | | 1 1 | 2 3 | 56 | | -0.541846 | | 5 5 | 1 2 | 140 | | 0.758861 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037960 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030821 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4729 % Double Excitation Contribution (+/-): 0.5710 % / 1.9561 % ||T1||/||T2|| : 6.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.811859 | | 5 5 | 1 2 | 140 | | 0.490164 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034029 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.035119 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.035119 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036342 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031793 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= 0.716157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569063 15.484999 2 0.644664 17.542199 3 0.716144 19.487263 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.446511905582071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5794 % Double Excitation Contribution (+/-): 0.3940 % / 1.0266 % ||T1||/||T2|| : 8.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.902488 | | 5 5 | 1 2 | 140 | | -0.362197 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031641 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027178 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031641 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.3797 % / 1.5876 % ||T1||/||T2|| : 7.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.304061 | | 1 1 | 2 3 | 56 | | -0.541810 | | 5 5 | 1 2 | 140 | | 0.758896 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037961 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030823 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4730 % Double Excitation Contribution (+/-): 0.5710 % / 1.9560 % ||T1||/||T2|| : 6.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.811887 | | 5 5 | 1 2 | 140 | | 0.490125 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034029 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.035117 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.035117 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036343 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031793 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= 0.644664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569093 15.485795 2 0.644681 17.542653 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.517975008249479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5865 % Double Excitation Contribution (+/-): 0.3916 % / 1.0219 % ||T1||/||T2|| : 8.3514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.902544 | | 5 5 | 1 2 | 140 | | -0.362170 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031539 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027131 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031539 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0453 % Double Excitation Contribution (+/-): 0.3771 % / 1.5775 % ||T1||/||T2|| : 7.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.304267 | | 1 1 | 2 3 | 56 | | -0.541759 | | 5 5 | 1 2 | 140 | | 0.758937 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037729 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030680 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027962 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569121 15.486581 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.593534278997311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5935 % Double Excitation Contribution (+/-): 0.3892 % / 1.0173 % ||T1||/||T2|| : 8.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.902612 | | 5 5 | 1 2 | 140 | | -0.362101 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031436 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027083 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031436 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.741788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5777350886 15.7209714675 2 0.6357595210 17.2998965902 3 0.7352256554 20.0065077908 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.584920578936064 @@ 2 2 -108.526896146572213 @@ 2 3 -108.427430012111955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921440 | | 6 5 | 2 2 | 98 | | 0.225182 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138875 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.084233 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089722 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068685 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5910 % Double Excitation Contribution : 6.4090 % ||T1||/||T2|| : 3.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094644 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050909 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074807 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063237 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076689 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0345 % Double Excitation Contribution : 4.9655 % ||T1||/||T2|| : 4.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048310 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.058399 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070181 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053826 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050073 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044567 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= 0.735226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577738 15.721054 2 0.635763 17.299983 3 0.735233 20.006706 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 -108.427422726914060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921440 | | 6 5 | 2 2 | 98 | | 0.225184 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138875 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.084233 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089722 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068685 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5944 % Double Excitation Contribution : 6.4056 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094603 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050890 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074785 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063227 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076666 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0345 % Double Excitation Contribution : 4.9655 % ||T1||/||T2|| : 4.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048310 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.058399 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070181 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053826 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050072 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044567 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= 0.635763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577829 15.723525 2 0.635797 17.300912 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.526858826738604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7627 % Double Excitation Contribution : 8.2373 % ||T1||/||T2|| : 3.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921808 | | 6 5 | 2 2 | 98 | | 0.225110 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138107 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.083961 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089173 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068445 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191586 Printed all double excitations greater than 0.057401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6474 % Double Excitation Contribution : 6.3526 % ||T1||/||T2|| : 3.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.093908 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050560 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074415 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063050 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076265 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193543 Printed all double excitations greater than 0.050409 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577879 15.724878 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.584777024349862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7959 % Double Excitation Contribution : 8.2041 % ||T1||/||T2|| : 3.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921997 | | 6 5 | 2 2 | 98 | | 0.225077 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.137716 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.083819 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.088895 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068319 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057286 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.731273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4895893743 13.3224045703 2 0.6246315842 16.9970900270 3 0.7255447882 19.7430779926 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.673066293196470 @@ 2 2 -108.538024083350848 @@ 2 3 -108.437110879363274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.2499 % / 1.2657 % ||T1||/||T2|| : 8.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921455 | | 6 5 | 2 2 | 98 | | 0.352662 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026493 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043450 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033714 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1288 % Double Excitation Contribution (+/-): 0.3991 % / 1.4721 % ||T1||/||T2|| : 7.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038229 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031139 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037941 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.3701 % / 1.2168 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.958779 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.026048 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026568 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027103 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 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= 0.725545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489584 13.322259 2 0.624618 16.996723 3 0.725554 19.743341 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.437101220095002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.2499 % / 1.2657 % ||T1||/||T2|| : 8.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921455 | | 6 5 | 2 2 | 98 | | 0.352661 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026493 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043450 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033714 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1288 % Double Excitation Contribution (+/-): 0.3991 % / 1.4721 % ||T1||/||T2|| : 7.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038229 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031139 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037941 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4138 % Double Excitation Contribution (+/-): 0.3699 % / 1.2163 % ||T1||/||T2|| : 7.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.958784 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.026038 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026560 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027094 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025189 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= 0.624618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489656 13.324220 2 0.624645 16.997464 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.538010337114869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4941 % Double Excitation Contribution (+/-): 0.2486 % / 1.2573 % ||T1||/||T2|| : 8.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921541 | | 6 5 | 2 2 | 98 | | 0.352554 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026422 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043214 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033604 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1445 % Double Excitation Contribution (+/-): 0.3956 % / 1.4598 % ||T1||/||T2|| : 7.2729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032758 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038034 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031049 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037741 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027243 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489740 13.326506 Converged root to diff. -0.000084 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.672915568037425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5055 % Double Excitation Contribution (+/-): 0.2470 % / 1.2475 % ||T1||/||T2|| : 8.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.921645 | | 6 5 | 2 2 | 98 | | 0.352427 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026339 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.042940 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033471 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024450 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.741788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5777350886 15.7209714675 2 0.6357595210 17.2998965902 3 0.7352256554 20.0065077908 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.584920578936050 @@ 3 2 -108.526896146572000 @@ 3 3 -108.427430012111941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921440 | | 7 5 | 2 2 | 98 | | 0.225182 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063700 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089722 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068685 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138875 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.084233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5910 % Double Excitation Contribution : 6.4090 % ||T1||/||T2|| : 3.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094644 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050909 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076689 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063634 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074807 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0345 % Double Excitation Contribution : 4.9655 % ||T1||/||T2|| : 4.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048310 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.058399 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053826 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070181 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050073 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044567 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= 0.735226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577738 15.721054 2 0.635763 17.299983 3 0.735233 20.006706 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 -108.427422726914060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921440 | | 7 5 | 2 2 | 98 | | 0.225184 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063699 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089722 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068685 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138875 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.084233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5944 % Double Excitation Contribution : 6.4056 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094603 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050890 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076666 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063623 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074785 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0345 % Double Excitation Contribution : 4.9655 % ||T1||/||T2|| : 4.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048310 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.058399 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053826 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070181 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050072 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044567 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= 0.635763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577829 15.723525 2 0.635797 17.300912 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.526858826738390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7627 % Double Excitation Contribution : 8.2373 % ||T1||/||T2|| : 3.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921808 | | 7 5 | 2 2 | 98 | | 0.225110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063455 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089173 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068445 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138107 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.083961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191586 Printed all double excitations greater than 0.057401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6474 % Double Excitation Contribution : 6.3526 % ||T1||/||T2|| : 3.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.093908 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050560 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076265 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063435 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074415 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193543 Printed all double excitations greater than 0.050409 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577879 15.724878 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.584777024349862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7959 % Double Excitation Contribution : 8.2041 % ||T1||/||T2|| : 3.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921997 | | 7 5 | 2 2 | 98 | | 0.225077 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063332 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088895 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068319 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.137716 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.083819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.731273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4895893743 13.3224045703 2 0.6246315842 16.9970900270 3 0.7255447882 19.7430779926 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.673066293196470 @@ 3 2 -108.538024083350649 @@ 3 3 -108.437110879363260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.2499 % / 1.2657 % ||T1||/||T2|| : 8.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921455 | | 7 5 | 2 2 | 98 | | 0.352662 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043450 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033714 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026493 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1288 % Double Excitation Contribution (+/-): 0.3991 % / 1.4721 % ||T1||/||T2|| : 7.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037941 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031520 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038229 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.3701 % / 1.2168 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.958779 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.026048 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027103 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026568 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 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= 0.725545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489584 13.322259 2 0.624618 16.996723 3 0.725554 19.743341 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.437101220094988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.2499 % / 1.2657 % ||T1||/||T2|| : 8.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921455 | | 7 5 | 2 2 | 98 | | 0.352661 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043450 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033714 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026493 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1288 % Double Excitation Contribution (+/-): 0.3991 % / 1.4721 % ||T1||/||T2|| : 7.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037941 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031520 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038229 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4138 % Double Excitation Contribution (+/-): 0.3699 % / 1.2163 % ||T1||/||T2|| : 7.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.958784 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.026038 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027094 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026560 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025189 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= 0.624618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489656 13.324220 2 0.624645 16.997464 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.538010337114670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4941 % Double Excitation Contribution (+/-): 0.2486 % / 1.2573 % ||T1||/||T2|| : 8.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921541 | | 7 5 | 2 2 | 98 | | 0.352554 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043214 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033604 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026422 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1445 % Double Excitation Contribution (+/-): 0.3956 % / 1.4598 % ||T1||/||T2|| : 7.2729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032758 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037741 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031426 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038034 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027243 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489740 13.326506 Converged root to diff. -0.000084 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.672915568037411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5055 % Double Excitation Contribution (+/-): 0.2470 % / 1.2475 % ||T1||/||T2|| : 8.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.921645 | | 7 5 | 2 2 | 98 | | 0.352427 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042940 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033471 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026339 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024450 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.984781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7652072254 20.8223478099 2 0.7692362598 20.9319834146 3 0.9468562717 25.7652698004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.397448442163110 @@ 4 2 -108.393419407703945 @@ 4 3 -108.215799395856621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1605 % Double Excitation Contribution : 4.8395 % ||T1||/||T2|| : 4.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.685983 | | 3 2 | 1 1 | 25 | | 0.685983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044923 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047244 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045499 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045499 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047244 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195101 Printed all double excitations greater than 0.043998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1355 % Double Excitation Contribution : 4.8645 % ||T1||/||T2|| : 4.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.686078 | | 3 2 | 1 1 | 25 | | 0.686078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009820 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009820 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014256 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012989 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013746 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012794 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014258 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012985 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012794 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020327 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018154 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035850 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025661 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014258 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012794 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012985 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013746 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014256 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012794 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012989 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014077 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014076 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014076 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014077 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027635 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013611 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020327 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035850 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018154 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025661 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027635 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013611 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010630 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044106 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022180 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010631 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.024023 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.037164 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014902 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024927 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012775 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010630 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042530 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015366 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.020060 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009515 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042530 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011398 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.022064 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042530 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011398 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.022064 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.037164 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014902 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024927 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012775 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009515 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042530 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015366 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.020060 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044106 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.022180 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010631 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.024023 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009990 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009869 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009919 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.036012 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026672 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009990 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009050 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009869 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009919 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.036012 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026672 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009050 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010987 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010987 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014211 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013308 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016462 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013308 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014211 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013308 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016462 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.008822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8589 % Double Excitation Contribution : 75.1411 % ||T1||/||T2|| : 0.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.496046 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.404234 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.614548 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.248781 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.248781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.099717 Printed all double excitations greater than 0.173368 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= 0.946856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765279 20.824306 2 0.769309 20.933955 3 0.947637 25.786513 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= 0.947637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765278 20.824281 2 0.769308 20.933931 3 0.947621 25.786086 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.215034425440152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1767 % Double Excitation Contribution : 4.8233 % ||T1||/||T2|| : 4.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686041 | | 3 2 | 1 1 | 25 | | 0.686041 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044793 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047137 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045391 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045391 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047137 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1525 % Double Excitation Contribution : 4.8475 % ||T1||/||T2|| : 4.4305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.686139 | | 3 2 | 1 1 | 25 | | 0.686139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009817 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009817 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014247 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012988 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013722 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012779 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014249 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012985 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012778 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020309 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018143 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035727 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025603 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014249 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012778 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012985 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013722 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014247 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012779 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012988 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014058 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014058 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014058 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014058 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027561 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013591 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020309 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035727 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018143 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025603 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027561 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013591 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010616 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043975 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022112 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010617 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.024006 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.037063 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014880 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024903 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012771 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010616 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042421 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015357 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.020044 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009513 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042421 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011390 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.022045 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042421 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011390 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.022045 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.037063 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014880 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024903 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012771 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009513 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042421 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015357 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.020044 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.043975 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.022112 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010617 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.024006 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009973 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009862 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009912 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.035894 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026614 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009973 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009045 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009862 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009912 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035894 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026614 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009045 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010982 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010982 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014194 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013299 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016440 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013299 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014194 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013299 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016440 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.008807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5536 % Double Excitation Contribution : 74.4464 % ||T1||/||T2|| : 0.5859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.503006 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.402351 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.611027 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.247752 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.247752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.101101 Printed all double excitations greater than 0.172565 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= 0.769308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765605 20.833165 2 0.769639 20.942947 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= 0.769639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765604 20.833155 2 0.769639 20.942937 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 -108.393016879647320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2469 % Double Excitation Contribution : 4.7531 % ||T1||/||T2|| : 4.4765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686291 | | 3 2 | 1 1 | 25 | | 0.686291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044231 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046699 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044955 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044955 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046699 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2269 % Double Excitation Contribution : 4.7731 % ||T1||/||T2|| : 4.4666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.686407 | | 3 2 | 1 1 | 25 | | 0.686407 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009788 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009788 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014200 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012980 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013624 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012724 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014202 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012977 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012724 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020243 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018103 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035179 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025324 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014202 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012724 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012977 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013624 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014200 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012724 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012980 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.013988 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.013988 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.013988 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.013988 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027215 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013472 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020243 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035179 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018103 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025324 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027215 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013472 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010555 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043425 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.021830 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010555 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023918 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.036640 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014793 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024792 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012750 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010555 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041989 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015311 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019970 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009496 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.041989 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011355 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021959 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.041989 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011355 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021959 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.036640 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014793 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024792 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012750 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009496 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.041989 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015311 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019970 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.043425 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.021830 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010555 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023918 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009881 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009848 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009895 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.035313 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026301 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009881 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009029 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009848 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009895 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035313 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026301 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009029 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010955 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010955 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014117 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013258 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016332 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013258 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014117 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013258 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016332 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195169 Printed all double excitations greater than 0.008739 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765609 20.833273 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 -108.397046951390607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2469 % Double Excitation Contribution : 4.7531 % ||T1||/||T2|| : 4.4765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686291 | | 3 2 | 1 1 | 25 | | 0.686291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044231 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046699 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044955 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044955 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046699 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043603 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.979165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7574009617 20.6099285698 2 0.7703350734 20.9618836517 3 0.9382535092 25.5311767265 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.405254705837848 @@ 4 2 -108.392320594175828 @@ 4 3 -108.224402158291070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5443 % Double Excitation Contribution (+/-): 0.3213 % / 1.1344 % ||T1||/||T2|| : 8.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696582 | | 3 2 | 1 1 | 25 | | 0.696582 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006156 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005756 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007249 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006522 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006365 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005033 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009758 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008902 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016462 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012058 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007249 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006365 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006522 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006156 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005756 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007398 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008174 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007398 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010305 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014088 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006642 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005792 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005033 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009758 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016462 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008902 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012058 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010305 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014088 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005792 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006642 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015262 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022950 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010342 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011069 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005466 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009952 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012268 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014259 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018979 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006056 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007759 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008447 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012629 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006468 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020035 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008063 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010189 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006718 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004866 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018553 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005060 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005615 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010555 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010876 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018553 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005615 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010876 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014259 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018979 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006056 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007759 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008447 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012629 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006468 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006718 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004866 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020035 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008063 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010189 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.015262 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022950 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010342 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011069 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005466 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009952 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012268 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005060 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010555 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005559 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004962 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004923 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017468 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012937 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005559 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004962 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004923 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017468 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012937 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005348 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005348 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006173 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005767 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005028 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008945 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006914 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004950 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005028 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005767 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004950 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006173 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008945 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.004826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.3368 % / 1.2390 % ||T1||/||T2|| : 7.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.697916 | | 3 2 | 1 1 | 25 | | 0.697916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006099 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006333 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005899 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006334 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005897 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005514 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010381 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009259 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017657 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012938 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006334 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005897 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006333 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005899 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007031 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006073 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006069 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006072 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.011160 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014759 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006984 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005865 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005514 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010381 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017657 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009259 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012938 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011160 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014759 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005865 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006984 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005509 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015308 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023256 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010182 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011049 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005510 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009961 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012279 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014234 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019106 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006035 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007774 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008417 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012713 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006521 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005509 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022473 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008238 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010453 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006833 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020078 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005162 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005431 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011912 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010964 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020078 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005431 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010964 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.014234 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.019106 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.006035 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007774 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008417 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012713 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006521 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006833 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022473 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008238 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010453 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015308 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023256 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010182 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011049 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005510 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009961 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012279 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005162 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011912 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005632 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017745 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013439 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005632 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017745 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013439 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005405 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005405 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007167 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005439 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009757 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008707 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005439 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007167 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009757 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.005021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0094 % Double Excitation Contribution (+/-): 0.8674 % / 99.1232 % ||T1||/||T2|| : 0.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.006815 | | 3 2 | 1 1 | 25 | | 0.006815 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.479641 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.699372 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.289975 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.289975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.001943 Printed all double excitations greater than 0.199991 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= 0.938254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757470 20.611814 2 0.770412 20.963976 3 0.939413 25.562727 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= 0.939413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757471 20.611827 2 0.770412 20.963990 3 0.939381 25.561846 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.223275101412938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5500 % Double Excitation Contribution (+/-): 0.3199 % / 1.1300 % ||T1||/||T2|| : 8.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696601 | | 3 2 | 1 1 | 25 | | 0.696601 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006151 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005755 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007243 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006521 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006357 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005026 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009750 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008897 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016397 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012027 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007243 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006357 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006521 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006151 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005755 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007385 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008156 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007385 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010263 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014052 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006631 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005773 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005026 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009750 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016397 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008897 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012027 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010263 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014052 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005773 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006631 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015207 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022878 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010305 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011035 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005458 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009941 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012258 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014210 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018926 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006042 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007746 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008436 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012616 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006466 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019976 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008058 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010180 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006715 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004866 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018498 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005055 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005611 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010542 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010866 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018498 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005611 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010866 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014210 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018926 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006042 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007746 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008436 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012616 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006466 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006715 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004866 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019976 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008058 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010180 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.015207 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022878 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010305 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011035 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005458 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009941 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012258 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005055 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010542 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005552 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004960 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004921 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017406 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012905 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005552 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004960 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004921 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017406 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012905 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005345 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005345 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006163 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005754 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005018 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008937 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006911 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004943 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005018 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005754 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004943 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006163 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008937 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.004817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.3354 % / 1.2341 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.697939 | | 3 2 | 1 1 | 25 | | 0.697939 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006102 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006328 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005898 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006329 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005896 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005508 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010371 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009252 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017595 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012907 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006329 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005896 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006328 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005898 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007013 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006069 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006061 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006069 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.011122 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014717 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006971 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005846 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005508 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010371 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017595 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009252 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012907 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011122 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014717 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005846 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006971 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005500 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015249 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023180 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010143 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011012 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005501 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009951 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012268 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014180 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019049 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006021 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007762 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008405 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012698 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006519 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005500 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022412 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008232 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010442 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006830 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020020 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005157 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005427 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011899 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010953 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020020 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005427 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010953 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.014180 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.019049 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.006021 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007762 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008405 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012698 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006519 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006830 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022412 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008232 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010442 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015249 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023180 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010143 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011012 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005501 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009951 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012268 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005157 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011899 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005620 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017679 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013404 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005620 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017679 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013404 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005402 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005402 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007155 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005433 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009744 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008700 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005433 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007155 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009744 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0092 % Double Excitation Contribution (+/-): 0.8674 % / 99.1234 % ||T1||/||T2|| : 0.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.006720 | | 3 2 | 1 1 | 25 | | 0.006720 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.480204 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.698653 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.290065 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.290065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.001916 Printed all double excitations greater than 0.199991 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= 0.770412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757748 20.619365 2 0.770719 20.972323 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= 0.770719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757748 20.619367 2 0.770719 20.972326 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 -108.391936848791715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5719 % Double Excitation Contribution (+/-): 0.3150 % / 1.1131 % ||T1||/||T2|| : 8.3080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696673 | | 3 2 | 1 1 | 25 | | 0.696673 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006129 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005751 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007219 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006516 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006328 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005001 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009717 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008875 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016162 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011904 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007219 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006328 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006516 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006129 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005751 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007344 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008102 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007344 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010114 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013896 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006572 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005702 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005001 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009717 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016162 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008875 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011904 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010114 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013896 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005702 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006572 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014996 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022602 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010165 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010905 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005427 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009903 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012215 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014017 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018724 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005995 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007704 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008392 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012562 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006455 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019768 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008034 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010143 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006701 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004858 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018301 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005036 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005594 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010500 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010826 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018301 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005594 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010826 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014017 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018724 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005995 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007704 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008392 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012562 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006455 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006701 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004858 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019768 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008034 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010143 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014996 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022602 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010165 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010905 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005427 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009903 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012215 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005036 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010500 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005506 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004952 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004910 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017161 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012773 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005506 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004952 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004910 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017161 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012773 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006124 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005732 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004966 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008888 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006889 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004888 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004966 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005732 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004888 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006124 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008888 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.004780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.3301 % / 1.2152 % ||T1||/||T2|| : 7.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.698024 | | 3 2 | 1 1 | 25 | | 0.698024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006094 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004989 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004989 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006307 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005894 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006308 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005893 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005482 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010336 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009229 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017339 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012777 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006308 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005893 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006307 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005894 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.006941 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006054 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006031 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006054 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010966 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014537 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006904 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005770 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005482 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010336 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017339 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009229 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012777 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010966 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014537 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005770 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006904 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005466 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015028 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022898 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009997 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010875 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005467 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009911 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012224 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013979 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018840 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005972 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007720 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008359 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012643 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006508 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005466 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022192 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008207 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010403 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006817 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019815 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005137 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005409 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011851 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010914 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.019815 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005409 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010914 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.013979 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.018840 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005972 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007720 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008359 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012643 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006508 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006817 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022192 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008207 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010403 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015028 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022898 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009997 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010875 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005467 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009911 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012224 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005137 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011851 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005567 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017408 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013255 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005567 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017408 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013255 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005383 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005383 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007111 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005414 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009690 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008672 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005414 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007111 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009690 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.004972 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757768 20.619904 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 -108.404888124636699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5732 % Double Excitation Contribution (+/-): 0.3146 % / 1.1122 % ||T1||/||T2|| : 8.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696677 | | 3 2 | 1 1 | 25 | | 0.696677 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006127 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005751 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007216 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006515 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006326 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004999 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009714 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008875 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016152 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011900 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007216 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006326 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006515 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006127 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005751 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007339 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008097 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007339 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010107 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013887 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006569 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005698 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004999 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009714 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016152 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008875 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011900 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010107 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013887 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005698 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006569 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014987 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022589 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010159 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010899 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005425 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009899 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012212 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014009 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018714 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005991 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007700 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008388 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012559 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006454 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019754 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008032 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010140 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006698 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004856 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018287 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005032 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005593 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010492 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010822 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018287 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005593 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010822 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014009 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018714 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005991 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007700 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008388 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012559 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006454 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006698 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004856 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019754 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008032 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010140 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014987 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022589 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010159 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010899 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005425 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009899 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012212 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005032 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010492 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005502 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004951 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004910 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017148 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012766 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005502 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004951 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004910 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017148 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012766 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006121 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005729 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004961 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008883 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006888 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004884 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004961 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005729 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004884 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006121 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008883 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.004778 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.650088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6106899887 16.6177199162 2 0.6154514253 16.7472851957 3 0.6468708615 17.6022515452 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.551965678820480 @@ 5 2 -108.547204242264428 @@ 5 3 -108.515784806085563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1033 % Double Excitation Contribution : 5.8967 % ||T1||/||T2|| : 3.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.439442 | | 5 1 | 1 3 | 57 | | 0.808488 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081007 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070354 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.057045 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.194014 Printed all double excitations greater than 0.048566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8781 % Double Excitation Contribution : 4.1219 % ||T1||/||T2|| : 4.8230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.652647 | | 6 2 | 2 1 | 86 | | 0.227212 | | 7 3 | 1 1 | 101 | | -0.652647 | | 7 3 | 2 1 | 102 | | -0.227212 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063396 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0203 % Double Excitation Contribution : 7.9797 % ||T1||/||T2|| : 3.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.766428 | | 1 5 | 2 2 | 145 | | -0.213053 | | 5 1 | 1 3 | 57 | | 0.462979 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.073417 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.065407 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.073417 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.065407 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.097671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056497 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= 0.646871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610690 16.617731 2 0.615457 16.747445 3 0.646875 17.602356 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.515780974496863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1033 % Double Excitation Contribution : 5.8967 % ||T1||/||T2|| : 3.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.439418 | | 5 1 | 1 3 | 57 | | 0.808503 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081007 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070355 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.057044 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.194014 Printed all double excitations greater than 0.048566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8781 % Double Excitation Contribution : 4.1219 % ||T1||/||T2|| : 4.8230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.652647 | | 6 2 | 2 1 | 86 | | 0.227212 | | 7 3 | 1 1 | 101 | | -0.652647 | | 7 3 | 2 1 | 102 | | -0.227212 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063396 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0223 % Double Excitation Contribution : 7.9777 % ||T1||/||T2|| : 3.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.766446 | | 1 5 | 2 2 | 145 | | -0.213047 | | 5 1 | 1 3 | 57 | | 0.462973 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.073403 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.065402 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.073403 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.065402 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.097650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056490 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= 0.615457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610716 16.618440 2 0.615524 16.749268 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.547131366399711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1173 % Double Excitation Contribution : 5.8827 % ||T1||/||T2|| : 3.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.439437 | | 5 1 | 1 3 | 57 | | 0.808602 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.080852 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070234 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.056964 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.194028 Printed all double excitations greater than 0.048509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8859 % Double Excitation Contribution : 4.1141 % ||T1||/||T2|| : 4.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.652678 | | 6 2 | 2 1 | 86 | | 0.227208 | | 7 3 | 1 1 | 101 | | -0.652678 | | 7 3 | 2 1 | 102 | | -0.227208 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063262 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040567 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610717 16.618454 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.551938692844743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1173 % Double Excitation Contribution : 5.8827 % ||T1||/||T2|| : 3.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.439437 | | 5 1 | 1 3 | 57 | | 0.808602 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.080852 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070234 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.056964 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.194028 Printed all double excitations greater than 0.048509 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.587835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5339729679 14.5301435875 2 0.5745770809 15.6350377071 3 0.5852302197 15.9249243604 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.628682699631455 @@ 5 2 -108.588078586620583 @@ 5 3 -108.577425447806220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2925 % Double Excitation Contribution (+/-): 0.1752 % / 0.5323 % ||T1||/||T2|| : 11.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.610206 | | 6 2 | 2 1 | 86 | | 0.296386 | | 7 3 | 1 1 | 101 | | 0.610206 | | 7 3 | 2 1 | 102 | | 0.296386 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007339 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003367 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007339 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003367 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004092 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004092 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2539 % Double Excitation Contribution (+/-): 0.1490 % / 0.5971 % ||T1||/||T2|| : 11.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.644890 | | 6 2 | 2 1 | 86 | | 0.273324 | | 7 3 | 1 1 | 101 | | -0.644890 | | 7 3 | 2 1 | 102 | | -0.273324 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.003455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2612 % / 1.0477 % ||T1||/||T2|| : 8.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.526646 | | 5 1 | 1 3 | 57 | | 0.775451 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.023800 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025451 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 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= 0.585230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533974 14.530161 2 0.574579 15.635076 3 0.585228 15.924853 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.577428076665512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2925 % Double Excitation Contribution (+/-): 0.1752 % / 0.5323 % ||T1||/||T2|| : 11.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.610201 | | 6 2 | 2 1 | 86 | | 0.296385 | | 7 3 | 1 1 | 101 | | 0.610201 | | 7 3 | 2 1 | 102 | | 0.296385 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007340 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003366 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007340 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003366 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004091 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004091 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2539 % Double Excitation Contribution (+/-): 0.1490 % / 0.5971 % ||T1||/||T2|| : 11.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.644890 | | 6 2 | 2 1 | 86 | | 0.273324 | | 7 3 | 1 1 | 101 | | -0.644890 | | 7 3 | 2 1 | 102 | | -0.273324 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.003455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2612 % / 1.0477 % ||T1||/||T2|| : 8.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.526645 | | 5 1 | 1 3 | 57 | | 0.775449 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.023800 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025451 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 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= 0.574579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533976 14.530232 2 0.574584 15.635235 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.588071348784837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2925 % Double Excitation Contribution (+/-): 0.1752 % / 0.5323 % ||T1||/||T2|| : 11.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.610201 | | 6 2 | 2 1 | 86 | | 0.296385 | | 7 3 | 1 1 | 101 | | 0.610201 | | 7 3 | 2 1 | 102 | | 0.296385 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007340 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003366 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007340 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003366 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004091 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004091 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2539 % Double Excitation Contribution (+/-): 0.1490 % / 0.5971 % ||T1||/||T2|| : 11.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.644890 | | 6 2 | 2 1 | 86 | | 0.273324 | | 7 3 | 1 1 | 101 | | -0.644890 | | 7 3 | 2 1 | 102 | | -0.273324 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.003455 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534020 14.531436 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.628635188083692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2937 % Double Excitation Contribution (+/-): 0.1749 % / 0.5314 % ||T1||/||T2|| : 11.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.610203 | | 6 2 | 2 1 | 86 | | 0.296369 | | 7 3 | 1 1 | 101 | | 0.610203 | | 7 3 | 2 1 | 102 | | 0.296369 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003962 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005673 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005673 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007534 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008926 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006476 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005548 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003938 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007330 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003824 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003388 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003863 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007105 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006851 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005054 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003976 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004512 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011407 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010133 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003908 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003951 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003388 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003863 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005548 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003938 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007330 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003824 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007105 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006851 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005054 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003976 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004512 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010133 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003908 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003951 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006622 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008926 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007712 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006476 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011407 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007534 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003731 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004168 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005746 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004492 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003549 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005746 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004492 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003549 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003433 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007642 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006009 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007643 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006007 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004363 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004363 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008486 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004848 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004090 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004184 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004796 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006077 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008487 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004090 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005278 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004789 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005806 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004229 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008166 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004584 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003785 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003683 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004219 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005118 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003480 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005701 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008165 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004583 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005120 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003481 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003618 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003998 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003433 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007643 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006007 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007642 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006009 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004363 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004363 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004848 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004184 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004796 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006077 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008486 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008487 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004090 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004090 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008165 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004583 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005120 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003481 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005702 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005278 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004789 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005806 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004229 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008166 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004584 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003785 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003683 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004219 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005118 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003480 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003618 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003998 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003389 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003389 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006622 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007712 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003731 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.776402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5030694448 13.6892159477 2 0.6760644641 18.3966498832 3 0.7694436295 20.9376262296 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.659586222702799 @@ 6 2 -108.486591203443112 @@ 6 3 -108.393212038062345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5634 % Double Excitation Contribution : 6.4366 % ||T1||/||T2|| : 3.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.918816 | | 6 1 | 2 3 | 34 | | 0.281392 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073534 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058767 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072590 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112957 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053910 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193456 Printed all double excitations greater than 0.050741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0956 % Double Excitation Contribution : 6.9044 % ||T1||/||T2|| : 3.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.953494 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.067187 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083823 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.081458 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.068076 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060469 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192972 Printed all double excitations greater than 0.052552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6387 % Double Excitation Contribution : 5.3613 % ||T1||/||T2|| : 4.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.963244 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051203 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.050683 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063314 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055845 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.072472 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.048350 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060218 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.048464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046309 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= 0.769444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503074 13.689350 2 0.676068 18.396738 3 0.769458 20.938016 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.393197702720599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5658 % Double Excitation Contribution : 6.4342 % ||T1||/||T2|| : 3.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.918830 | | 6 1 | 2 3 | 34 | | 0.281388 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073513 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058758 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072581 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112934 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053904 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193459 Printed all double excitations greater than 0.050731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0994 % Double Excitation Contribution : 6.9006 % ||T1||/||T2|| : 3.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.953515 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.067175 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083794 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.081430 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.068063 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060434 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6416 % Double Excitation Contribution : 5.3584 % ||T1||/||T2|| : 4.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.963259 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051187 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.050664 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063287 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055820 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.072442 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.048340 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060188 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.048442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046296 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= 0.676068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503125 13.690741 2 0.676097 18.397525 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.486559026484940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6039 % Double Excitation Contribution : 6.3961 % ||T1||/||T2|| : 3.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.919035 | | 6 1 | 2 3 | 34 | | 0.281380 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073178 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058600 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072402 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112479 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053759 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193498 Printed all double excitations greater than 0.050581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1539 % Double Excitation Contribution : 6.8461 % ||T1||/||T2|| : 3.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.953811 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.066974 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083313 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.080987 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.067846 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060060 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193033 Printed all double excitations greater than 0.052330 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503225 13.693455 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.659430435603127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6684 % Double Excitation Contribution : 6.3316 % ||T1||/||T2|| : 3.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.919378 | | 6 1 | 2 3 | 34 | | 0.281374 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072627 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058329 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072087 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111707 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053507 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193565 Printed all double excitations greater than 0.050325 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.770024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513665095 12.2823075099 2 0.6694827310 18.2175518157 3 0.7637042515 20.7814498114 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.711289158024897 @@ 6 2 -108.493172936518775 @@ 6 3 -108.398951415999903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6302 % Double Excitation Contribution (+/-): 0.2700 % / 1.0998 % ||T1||/||T2|| : 8.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.923753 | | 6 1 | 2 3 | 34 | | 0.351545 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039273 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031186 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024332 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.2969 % / 1.6859 % ||T1||/||T2|| : 7.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.968928 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033418 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041640 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041747 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033943 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2702 % Double Excitation Contribution (+/-): 0.4100 % / 1.3198 % ||T1||/||T2|| : 7.5371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.969476 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030690 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032202 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028096 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.027378 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.031097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 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= 0.763704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451361 12.282161 2 0.669468 18.217157 3 0.763699 20.781299 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.398956968928005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6302 % Double Excitation Contribution (+/-): 0.2700 % / 1.0998 % ||T1||/||T2|| : 8.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.923753 | | 6 1 | 2 3 | 34 | | 0.351544 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039273 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031186 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024332 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.2969 % / 1.6859 % ||T1||/||T2|| : 7.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.968930 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033419 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041640 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041747 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033943 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2702 % Double Excitation Contribution (+/-): 0.4100 % / 1.3198 % ||T1||/||T2|| : 7.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.969477 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030690 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032202 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028096 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.027378 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.031097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 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= 0.669468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451429 12.284006 2 0.669498 18.217979 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.493157219815600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6377 % Double Excitation Contribution (+/-): 0.2686 % / 1.0937 % ||T1||/||T2|| : 8.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.923827 | | 6 1 | 2 3 | 34 | | 0.351456 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039111 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031108 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024277 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0335 % Double Excitation Contribution (+/-): 0.2946 % / 1.6719 % ||T1||/||T2|| : 7.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.969034 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033314 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041393 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041513 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033830 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028046 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451574 12.287965 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451575 12.287968 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 -108.711081141489743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6530 % Double Excitation Contribution (+/-): 0.2659 % / 1.0811 % ||T1||/||T2|| : 8.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.923961 | | 6 1 | 2 3 | 34 | | 0.351318 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.038766 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.030934 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024166 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023212 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.776402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5030694448 13.6892159477 2 0.6760644641 18.3966498832 3 0.7694436295 20.9376262296 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.659586222702785 @@ 7 2 -108.486591203442913 @@ 7 3 -108.393212038062302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5634 % Double Excitation Contribution : 6.4366 % ||T1||/||T2|| : 3.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.918816 | | 7 1 | 2 3 | 34 | | 0.281392 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112957 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053910 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072590 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058767 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073534 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193456 Printed all double excitations greater than 0.050741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0956 % Double Excitation Contribution : 6.9044 % ||T1||/||T2|| : 3.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.953494 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.068076 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.081458 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083823 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.067187 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060469 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192972 Printed all double excitations greater than 0.052552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6387 % Double Excitation Contribution : 5.3613 % ||T1||/||T2|| : 4.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.963244 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051203 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.050683 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.072472 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.048350 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060218 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.048464 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055845 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046309 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= 0.769444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503074 13.689350 2 0.676068 18.396738 3 0.769458 20.938016 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.393197702720542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5658 % Double Excitation Contribution : 6.4342 % ||T1||/||T2|| : 3.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.918830 | | 7 1 | 2 3 | 34 | | 0.281388 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112934 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053904 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072581 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058758 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073513 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193459 Printed all double excitations greater than 0.050731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0994 % Double Excitation Contribution : 6.9006 % ||T1||/||T2|| : 3.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.953515 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.068063 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.081430 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083794 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.067175 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060434 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6416 % Double Excitation Contribution : 5.3584 % ||T1||/||T2|| : 4.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.963259 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051187 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.050664 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.072442 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.048340 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060188 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.048442 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055820 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046296 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= 0.676068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503125 13.690741 2 0.676097 18.397525 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.486559026484727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6039 % Double Excitation Contribution : 6.3961 % ||T1||/||T2|| : 3.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.919035 | | 7 1 | 2 3 | 34 | | 0.281380 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112479 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053759 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072402 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058600 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073178 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193498 Printed all double excitations greater than 0.050581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1539 % Double Excitation Contribution : 6.8461 % ||T1||/||T2|| : 3.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.953811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.067846 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.080987 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083313 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.066974 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060060 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193033 Printed all double excitations greater than 0.052330 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503225 13.693455 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.659430435603127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6684 % Double Excitation Contribution : 6.3316 % ||T1||/||T2|| : 3.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.919378 | | 7 1 | 2 3 | 34 | | 0.281374 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111707 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053507 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072087 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058329 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072627 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193565 Printed all double excitations greater than 0.050325 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.770024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513665095 12.2823075099 2 0.6694827310 18.2175518157 3 0.7637042515 20.7814498114 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.711289158024897 @@ 7 2 -108.493172936518576 @@ 7 3 -108.398951415999903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6302 % Double Excitation Contribution (+/-): 0.2700 % / 1.0998 % ||T1||/||T2|| : 8.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.923753 | | 7 1 | 2 3 | 34 | | 0.351545 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024332 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031186 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039273 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.2969 % / 1.6859 % ||T1||/||T2|| : 7.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.968928 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033943 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041747 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041640 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033418 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2702 % Double Excitation Contribution (+/-): 0.4100 % / 1.3198 % ||T1||/||T2|| : 7.5371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.969476 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030690 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.027378 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.031097 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028096 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 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= 0.763704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451361 12.282161 2 0.669468 18.217157 3 0.763699 20.781299 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.398956968928061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6302 % Double Excitation Contribution (+/-): 0.2700 % / 1.0998 % ||T1||/||T2|| : 8.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.923753 | | 7 1 | 2 3 | 34 | | 0.351544 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024332 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031186 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039273 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.2969 % / 1.6859 % ||T1||/||T2|| : 7.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.968930 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033943 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041747 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041640 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033419 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2702 % Double Excitation Contribution (+/-): 0.4100 % / 1.3198 % ||T1||/||T2|| : 7.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.969477 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030690 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.027378 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.031097 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028096 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 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= 0.669468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451429 12.284006 2 0.669498 18.217979 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.493157219815402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6377 % Double Excitation Contribution (+/-): 0.2686 % / 1.0937 % ||T1||/||T2|| : 8.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.923827 | | 7 1 | 2 3 | 34 | | 0.351456 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024277 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031108 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039111 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0335 % Double Excitation Contribution (+/-): 0.2946 % / 1.6719 % ||T1||/||T2|| : 7.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.969034 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033830 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041513 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041393 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033314 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028046 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451574 12.287965 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451575 12.287968 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 -108.711081141489728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6530 % Double Excitation Contribution (+/-): 0.2659 % / 1.0811 % ||T1||/||T2|| : 8.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.923961 | | 7 1 | 2 3 | 34 | | 0.351318 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024166 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.030934 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.038766 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023212 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.987066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6068971466 16.5145114329 2 0.6146632972 16.7258391396 3 0.9797319320 26.6598620245 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.555758520908711 @@ 8 2 -108.547992370349689 @@ 8 3 -108.182923735535653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1412 % Double Excitation Contribution : 2.8588 % ||T1||/||T2|| : 5.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650366 | | 6 3 | 2 1 | 42 | | 0.245686 | | 7 2 | 1 1 | 25 | | -0.650366 | | 7 2 | 2 1 | 26 | | -0.245686 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007066 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007278 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009722 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006957 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006955 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008650 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008346 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012228 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007909 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009547 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014114 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009547 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007713 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010488 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007483 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008650 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008346 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012228 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014114 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009547 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007713 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007909 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009547 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010488 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007483 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009722 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006957 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006955 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007066 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007278 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007071 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016004 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012862 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016002 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012865 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007964 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007964 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010547 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.011030 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009598 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013152 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007417 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007325 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017676 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017677 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009146 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009147 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017170 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009841 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017168 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009839 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010645 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007070 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010641 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007067 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008757 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007011 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007071 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016002 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012865 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016004 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012862 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007964 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007964 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017676 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010547 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009146 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.011030 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009598 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013152 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007417 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007325 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017677 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009147 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017168 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009839 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010645 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007070 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017170 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009841 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010641 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007067 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008757 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007011 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008649 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008348 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017961 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010194 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009264 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009547 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007156 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.008036 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.013337 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.017017 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012228 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011338 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011732 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015846 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014500 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010490 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009353 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007481 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012356 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025204 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016400 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009152 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009547 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010419 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008043 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008649 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008348 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025204 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016400 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009152 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009547 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010419 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.013337 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.017017 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012228 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011338 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011732 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015846 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014500 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010490 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017961 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010194 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009264 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009547 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009353 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007481 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012356 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008036 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.006763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7876 % Double Excitation Contribution : 4.2124 % ||T1||/||T2|| : 4.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652333 | | 6 3 | 2 1 | 42 | | 0.227121 | | 7 2 | 1 1 | 25 | | 0.652333 | | 7 2 | 2 1 | 26 | | 0.227121 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064999 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5805 % Double Excitation Contribution : 6.4195 % ||T1||/||T2|| : 3.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.233705 | | 6 3 | 2 1 | 42 | | -0.636254 | | 7 2 | 1 1 | 25 | | -0.233734 | | 7 2 | 2 1 | 26 | | 0.636337 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062494 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.062486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050673 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= 0.979732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606909 16.514832 2 0.614679 16.726280 3 0.979753 26.660431 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.182902835866486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1416 % Double Excitation Contribution : 2.8584 % ||T1||/||T2|| : 5.8297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650367 | | 6 3 | 2 1 | 42 | | 0.245688 | | 7 2 | 1 1 | 25 | | -0.650367 | | 7 2 | 2 1 | 26 | | -0.245688 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007067 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007278 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009722 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006957 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006955 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008650 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008346 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012228 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007909 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009547 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014114 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009547 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007713 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010488 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007483 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008650 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008346 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012228 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014114 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009547 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007713 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007909 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009547 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010488 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007483 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009722 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006957 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006955 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007067 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007278 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007071 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016003 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012862 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016002 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012865 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007965 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007965 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010542 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.011025 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009597 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013151 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007416 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007325 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017676 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017676 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009147 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009147 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017170 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009841 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017168 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009840 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010645 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007070 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010641 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007068 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008757 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007012 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007071 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016002 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012865 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016003 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012862 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007965 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007965 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017676 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010542 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009147 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.011025 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009597 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013151 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007416 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007325 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017676 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009147 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017168 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009840 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010645 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007070 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017170 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009841 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010641 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007068 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008757 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007012 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008648 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008348 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017954 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010194 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009262 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009547 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007156 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.008032 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.013328 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.017012 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012228 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011337 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011730 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015838 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014497 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010490 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009352 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007481 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012352 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025197 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016399 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009151 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009547 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010420 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008040 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008648 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008348 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025197 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016399 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009151 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009547 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010420 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.013328 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.017012 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012228 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011337 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011730 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015838 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014497 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010490 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017954 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010194 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009262 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009547 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009352 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007481 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012352 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008032 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.006763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7876 % Double Excitation Contribution : 4.2124 % ||T1||/||T2|| : 4.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652333 | | 6 3 | 2 1 | 42 | | 0.227121 | | 7 2 | 1 1 | 25 | | 0.652333 | | 7 2 | 2 1 | 26 | | 0.227121 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064999 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5851 % Double Excitation Contribution : 6.4149 % ||T1||/||T2|| : 3.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.233710 | | 6 3 | 2 1 | 42 | | -0.636270 | | 7 2 | 1 1 | 25 | | -0.233738 | | 7 2 | 2 1 | 26 | | 0.636354 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062462 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.062454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193479 Printed all double excitations greater than 0.050655 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= 0.614679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607528 16.531685 2 0.615526 16.749317 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= 0.615526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607527 16.531657 2 0.615525 16.749276 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.547131084267917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1793 % Double Excitation Contribution : 2.8207 % ||T1||/||T2|| : 5.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650487 | | 6 3 | 2 1 | 42 | | 0.245741 | | 7 2 | 1 1 | 25 | | -0.650487 | | 7 2 | 2 1 | 26 | | -0.245741 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007044 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007268 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009690 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006946 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006953 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008607 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008333 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012109 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007872 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009535 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014030 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009535 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007710 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010429 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007467 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008607 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008333 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012109 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014030 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009535 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007710 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007872 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009535 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010429 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007467 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009690 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006946 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006953 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007044 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007268 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007067 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015917 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012846 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015915 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012850 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007946 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007945 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010363 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010814 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009510 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013076 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007348 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007314 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017507 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017507 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009093 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009093 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017062 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009803 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017060 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009801 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010626 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007061 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010622 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007058 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008703 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007007 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007067 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015915 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012850 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015917 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012846 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007945 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007946 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017507 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010363 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009093 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010814 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009510 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013076 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007348 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007314 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017507 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009093 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017060 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009801 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010626 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007061 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017062 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009803 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010622 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007058 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008703 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007007 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008606 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008335 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017484 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010149 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009154 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009535 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007181 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007941 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.012970 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.016591 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012110 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011219 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011645 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015454 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014365 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010431 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009324 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007464 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012174 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.024671 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016307 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009058 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009535 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010435 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007940 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008606 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008335 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.024671 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016307 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009058 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009535 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010435 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012970 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016591 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012110 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011219 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011645 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015454 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014365 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010431 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017484 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010149 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009154 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009535 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007181 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009324 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007464 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012174 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007941 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.006718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8864 % Double Excitation Contribution : 4.1136 % ||T1||/||T2|| : 4.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652685 | | 6 3 | 2 1 | 42 | | 0.227196 | | 7 2 | 1 1 | 25 | | 0.652685 | | 7 2 | 2 1 | 26 | | 0.227196 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.063249 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.063249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040564 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607537 16.531929 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 -108.555118429974542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1793 % Double Excitation Contribution : 2.8207 % ||T1||/||T2|| : 5.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650487 | | 6 3 | 2 1 | 42 | | 0.245741 | | 7 2 | 1 1 | 25 | | -0.650487 | | 7 2 | 2 1 | 26 | | -0.245741 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007044 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007268 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009690 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006946 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006953 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008607 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008333 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012109 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007872 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009535 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014030 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009535 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007710 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010429 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007467 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008607 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008333 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012109 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014030 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009535 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007710 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007872 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009535 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010429 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007467 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009690 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006946 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006953 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007044 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007268 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007067 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015917 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012846 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015915 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012850 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007946 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007945 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010363 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010814 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009510 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013076 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007348 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007314 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017507 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017507 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009093 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009093 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017062 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009803 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017060 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009801 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010626 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007061 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010622 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007058 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008703 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007007 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007067 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015915 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012850 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015917 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012846 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007945 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007946 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017507 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010363 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009093 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010814 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009510 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013076 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007348 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007314 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017507 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009093 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017060 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009801 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010626 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007061 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017062 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009803 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010622 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007058 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008703 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007007 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008606 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008335 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017484 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010149 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009154 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009535 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007181 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007941 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.012970 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.016591 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012110 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011219 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011645 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015454 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014365 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010431 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009324 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007464 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012174 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.024671 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016307 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009058 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009535 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010435 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007940 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008606 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008335 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.024671 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016307 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009058 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009535 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010435 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012970 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016591 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012110 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011219 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011645 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015454 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014365 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010431 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017484 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010149 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009154 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009535 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007181 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009324 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007464 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012174 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007941 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.006718 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.972038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5740883193 15.6217378269 2 0.6014143477 16.3653168837 3 0.9582032813 26.0740376398 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.588567348240190 @@ 8 2 -108.561241319871797 @@ 8 3 -108.204452386197261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2423 % Double Excitation Contribution (+/-): 0.1520 % / 0.6057 % ||T1||/||T2|| : 11.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.644895 | | 6 3 | 2 1 | 42 | | 0.273263 | | 7 2 | 1 1 | 25 | | 0.644895 | | 7 2 | 2 1 | 26 | | 0.273263 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004035 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004032 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003860 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004962 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003843 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007710 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004962 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006788 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003843 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003860 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003660 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004035 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004032 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003545 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008031 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006479 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004685 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004882 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004301 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005069 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004285 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004924 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006418 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003630 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008516 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003640 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004571 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003843 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004964 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006053 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005113 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005669 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006799 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004828 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003595 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004620 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008182 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004728 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005226 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003579 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004012 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003545 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004685 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004882 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008031 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006479 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004301 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008516 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005069 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004571 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004285 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004924 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006418 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003630 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003640 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003843 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008182 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004728 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005226 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003579 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004964 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006053 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005113 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005669 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006799 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004828 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003595 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004620 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004012 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003716 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004449 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004173 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004167 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008434 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004907 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004391 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004858 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003703 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005823 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005737 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004930 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007905 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006079 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005453 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004726 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005396 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007096 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006786 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005333 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004545 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003725 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003993 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006128 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012768 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006598 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005149 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004284 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003958 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004449 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004173 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004167 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012768 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006598 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005149 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004284 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005823 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005737 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004930 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007905 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006079 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005453 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004726 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005396 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007096 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006786 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005333 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007710 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008434 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004907 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006788 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004391 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004858 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004545 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003725 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003993 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006128 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003703 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003660 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.003482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7212 % Double Excitation Contribution (+/-): 0.1890 % / 1.0898 % ||T1||/||T2|| : 8.7864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.654490 | | 6 3 | 2 1 | 42 | | -0.250482 | | 7 2 | 1 1 | 25 | | 0.654490 | | 7 2 | 2 1 | 26 | | 0.250482 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033430 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7280 % Double Excitation Contribution (+/-): 0.7666 % / 46.5053 % ||T1||/||T2|| : 1.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.505865 | | 6 3 | 1 1 | 41 | | -0.155332 | | 6 3 | 2 1 | 42 | | 0.324154 | | 7 2 | 1 1 | 25 | | -0.155346 | | 7 2 | 2 1 | 26 | | 0.324189 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.412036 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.145962 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.175439 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.412037 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.145964 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.175440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.145228 Printed all double excitations greater than 0.137509 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= 0.958203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574098 15.621997 2 0.601449 16.366264 3 0.958476 26.081452 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= 0.958476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574098 15.621993 2 0.601449 16.366255 3 0.958473 26.081377 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.204182653375881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2424 % Double Excitation Contribution (+/-): 0.1520 % / 0.6056 % ||T1||/||T2|| : 11.4453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.644897 | | 6 3 | 2 1 | 42 | | 0.273257 | | 7 2 | 1 1 | 25 | | 0.644897 | | 7 2 | 2 1 | 26 | | 0.273257 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004035 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004032 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003861 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004962 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003843 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007709 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004962 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006788 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003843 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003861 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003660 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004035 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004032 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003545 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008030 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006479 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004685 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004882 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004301 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005067 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004285 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004921 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006418 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003630 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008515 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003639 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004570 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003843 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004963 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006053 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005112 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005668 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006799 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004828 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003595 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004620 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008182 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004728 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005226 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003579 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004011 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003545 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004685 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004882 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008030 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006479 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004301 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008515 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005067 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004570 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004285 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004921 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006418 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003630 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003639 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003843 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008182 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004728 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005226 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003579 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004963 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006053 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005112 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005668 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006799 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004828 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003595 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004620 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004011 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003716 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004449 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004173 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004167 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008431 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004907 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004390 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004858 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003702 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005822 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005735 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004930 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007903 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006079 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005453 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004726 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005396 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007096 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006786 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005332 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004545 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003725 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003992 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006127 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012766 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006598 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005149 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004284 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003956 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004449 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004173 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004167 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012766 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006598 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005149 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004284 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005822 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005735 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004930 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007903 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006079 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005453 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004726 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005396 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007096 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006786 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005332 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007709 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008431 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004907 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006788 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004390 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004858 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004545 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003725 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003992 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006127 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003702 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003660 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.003482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7223 % Double Excitation Contribution (+/-): 0.1889 % / 1.0889 % ||T1||/||T2|| : 8.7900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.654498 | | 6 3 | 2 1 | 42 | | -0.250473 | | 7 2 | 1 1 | 25 | | 0.654498 | | 7 2 | 2 1 | 26 | | 0.250473 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033402 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8577 % Double Excitation Contribution (+/-): 0.7555 % / 45.3868 % ||T1||/||T2|| : 1.0804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.503530 | | 6 3 | 1 1 | 41 | | -0.158924 | | 6 3 | 2 1 | 42 | | 0.332822 | | 7 2 | 1 1 | 25 | | -0.158912 | | 7 2 | 2 1 | 26 | | 0.332791 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.406789 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.143755 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.173716 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.406790 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.143754 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.173716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.146776 Printed all double excitations greater than 0.135856 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= 0.601449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574561 15.634613 2 0.602289 16.389127 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= 0.602289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574561 15.634600 2 0.602289 16.389105 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 -108.560367109367021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2536 % Double Excitation Contribution (+/-): 0.1491 % / 0.5973 % ||T1||/||T2|| : 11.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.644902 | | 6 3 | 2 1 | 42 | | 0.273298 | | 7 2 | 1 1 | 25 | | 0.644902 | | 7 2 | 2 1 | 26 | | 0.273298 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003474 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004022 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004020 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003848 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004933 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007514 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004933 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006732 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003829 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003848 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003642 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004022 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004020 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003474 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003542 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007982 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006469 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004655 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004875 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004286 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004985 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004197 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004881 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006380 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003603 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003577 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008426 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003592 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004537 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003804 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004818 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005964 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005061 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005612 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006747 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004802 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003573 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004602 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008122 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004703 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005214 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003572 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003987 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003542 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004655 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004875 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007982 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006469 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004286 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008426 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004985 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004537 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004197 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004881 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006380 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003603 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003577 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003592 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003804 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008122 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004703 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005214 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003572 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004818 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005964 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005061 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005612 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006747 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004802 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003573 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004602 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003987 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003693 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004424 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004155 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004160 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008223 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004879 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004347 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004850 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003475 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003663 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005641 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005596 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004778 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007719 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006013 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005399 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004689 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005361 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006936 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006730 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005296 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004532 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003716 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003921 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006036 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012515 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006560 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005105 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004291 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003902 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003693 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004424 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004155 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004160 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012515 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006560 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005105 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004291 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005641 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005596 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004778 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007719 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006013 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005399 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004689 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005361 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.006936 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006730 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005296 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007514 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008223 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004879 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006732 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004347 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004850 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003475 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004532 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003716 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003921 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006036 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003663 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003642 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.003456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7526 % Double Excitation Contribution (+/-): 0.1854 % / 1.0621 % ||T1||/||T2|| : 8.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.654599 | | 6 3 | 2 1 | 42 | | -0.250502 | | 7 2 | 1 1 | 25 | | 0.654599 | | 7 2 | 2 1 | 26 | | 0.250502 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032494 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022338 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574593 15.635478 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 -108.588062408468048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2542 % Double Excitation Contribution (+/-): 0.1489 % / 0.5968 % ||T1||/||T2|| : 11.5363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.644906 | | 6 3 | 2 1 | 42 | | 0.273294 | | 7 2 | 1 1 | 25 | | 0.644906 | | 7 2 | 2 1 | 26 | | 0.273294 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003474 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004022 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004020 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003846 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004930 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007504 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004930 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006727 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003829 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003846 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003641 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004022 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004020 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003474 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003542 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007979 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006468 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004653 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004874 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004286 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004982 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004194 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004879 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006378 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003602 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003577 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008423 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003591 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004537 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003802 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004813 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005962 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005060 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005608 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006745 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004802 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003571 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004602 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008120 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004703 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005214 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003572 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003986 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003542 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004653 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004874 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007979 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006468 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004286 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008423 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004982 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004537 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004194 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004879 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006378 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003602 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003577 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003591 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003802 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008120 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004703 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005214 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003572 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004813 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005962 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005060 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005608 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006745 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004802 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003571 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004602 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003986 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003691 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004423 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004152 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004159 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008212 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004877 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004343 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004850 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003476 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003655 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005634 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005588 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004773 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007712 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006012 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005397 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004686 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005358 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006929 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006727 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005295 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004531 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003716 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003916 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006030 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012504 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006557 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005102 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004292 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003897 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003691 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004423 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004152 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004159 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012504 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006557 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005102 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004292 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005634 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005588 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004773 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007712 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006012 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005397 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004686 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005358 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.006929 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006727 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005295 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007504 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008212 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004877 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006727 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004343 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004850 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003476 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004531 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003716 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003916 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006030 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003655 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003641 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.003454 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7076717503 Total MP2 energy: -109.1392796978 Total CC2 energy: -109.1418286569 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6256607 | 17.02509 | 137316.649 | 95.49 | | ^1Ag | 2 | 0.6700531 | 18.23307 | 147059.666 | 96.10 | | ^1Ag | 3 | 0.7189089 | 19.56251 | 157782.263 | 94.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5724086 | 15.57603 | 125629.157 | 98.99 | | ^3Ag | 2 | 0.6448485 | 17.54722 | 141527.875 | 98.58 | | ^3Ag | 3 | 0.7110505 | 19.34867 | 156057.536 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5849404 | 15.91704 | 128379.588 | 95.68 | | ^1B3u | 2 | 0.6374335 | 17.34545 | 139900.488 | 95.71 | | ^1B3u | 3 | 0.7459112 | 20.29728 | 163708.581 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4930075 | 13.41542 | 108202.631 | 99.04 | | ^3B3u | 2 | 0.6265625 | 17.04963 | 137514.574 | 98.66 | | ^3B3u | 3 | 0.7361698 | 20.03220 | 161570.601 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5849404 | 15.91704 | 128379.588 | 95.68 | | ^1B2u | 2 | 0.6374335 | 17.34545 | 139900.488 | 95.71 | | ^1B2u | 3 | 0.7459112 | 20.29728 | 163708.581 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4930075 | 13.41542 | 108202.631 | 99.04 | | ^3B2u | 2 | 0.6265625 | 17.04963 | 137514.574 | 98.66 | | ^3B2u | 3 | 0.7361698 | 20.03220 | 161570.601 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7770628 | 21.14495 | 170545.574 | 96.98 | | ^1B1g | 2 | 0.7815664 | 21.26750 | 171533.995 | 97.07 | | ^1B1g | 3 | 0.9961368 | 27.10626 | 218626.756 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7689188 | 20.92334 | 168758.163 | 99.08 | | ^3B1g | 2 | 0.7824897 | 21.29263 | 171736.631 | 99.00 | | ^3B1g | 3 | 0.9831977 | 26.75417 | 215786.942 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6136020 | 16.69696 | 134670.062 | 95.96 | | ^1B1u | 2 | 0.6274761 | 17.07449 | 137715.085 | 97.72 | | ^1B1u | 3 | 0.6462912 | 17.58648 | 141844.519 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5419155 | 14.74627 | 118936.705 | 99.47 | | ^3B1u | 2 | 0.5819408 | 15.83541 | 127721.241 | 99.45 | | ^3B1u | 3 | 0.5892999 | 16.03567 | 129336.385 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5069232 | 13.79408 | 111256.776 | 96.09 | | ^1B2g | 2 | 0.6773813 | 18.43248 | 148668.009 | 95.71 | | ^1B2g | 3 | 0.7785080 | 21.18428 | 170862.748 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4548413 | 12.37686 | 99826.119 | 99.05 | | ^3B2g | 2 | 0.6720792 | 18.28821 | 147504.332 | 98.69 | | ^3B2g | 3 | 0.7721150 | 21.01032 | 169459.662 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5069232 | 13.79408 | 111256.776 | 96.09 | | ^1B3g | 2 | 0.6773813 | 18.43248 | 148668.009 | 95.71 | | ^1B3g | 3 | 0.7785080 | 21.18428 | 170862.748 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4548413 | 12.37686 | 99826.119 | 99.05 | | ^3B3g | 2 | 0.6720792 | 18.28821 | 147504.332 | 98.69 | | ^3B3g | 3 | 0.7721150 | 21.01032 | 169459.662 | 98.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6154459 | 16.74714 | 135074.765 | 98.02 | | ^1Au | 2 | 0.6274755 | 17.07448 | 137714.949 | 97.72 | | ^1Au | 3 | 0.9917190 | 26.98605 | 217657.153 | 96.58 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5819416 | 15.83544 | 127721.425 | 99.45 | | ^3Au | 2 | 0.6154709 | 16.74781 | 135080.237 | 99.28 | | ^3Au | 3 | 0.9773644 | 26.59544 | 214506.693 | 98.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5161679602 2 ^1Ag -108.4717755124 3 ^1Ag -108.4229197613 1 ^3Ag -108.5694200927 2 ^3Ag -108.4969802045 3 ^3Ag -108.4307781998 1 ^1B3u -108.5568882094 2 ^1B3u -108.5043951255 3 ^1B3u -108.3959174694 1 ^3B3u -108.6488211880 2 ^3B3u -108.5152661520 3 ^3B3u -108.4056588241 1 ^1B2u -108.5568882094 2 ^1B2u -108.5043951255 3 ^1B2u -108.3959174694 1 ^3B2u -108.6488211880 2 ^3B2u -108.5152661520 3 ^3B2u -108.4056588241 1 ^1B1g -108.3647658379 2 ^1B1g -108.3602622619 3 ^1B1g -108.1456918535 1 ^3B1g -108.3729098810 2 ^3B1g -108.3593389824 3 ^3B1g -108.1586309983 1 ^1B1u -108.5282266995 2 ^1B1u -108.5143525533 3 ^1B1u -108.4955374696 1 ^3B1u -108.5999131495 2 ^3B1u -108.5598878589 3 ^3B1u -108.5525287208 1 ^1B2g -108.6349054830 2 ^1B2g -108.4644473621 3 ^1B2g -108.3633206873 1 ^3B2g -108.6869873855 2 ^3B2g -108.4697494610 3 ^3B2g -108.3697136188 1 ^1B3g -108.6349054830 2 ^1B3g -108.4644473621 3 ^1B3g -108.3633206873 1 ^3B3g -108.6869873855 2 ^3B3g -108.4697494610 3 ^3B3g -108.3697136188 1 ^1Au -108.5263827383 2 ^1Au -108.5143531756 3 ^1Au -108.1501096899 1 ^3Au -108.5598870223 2 ^3Au -108.5263578033 3 ^3Au -108.1644642400 Total SCF energy: -108.7076717503 Total RSTAR energy: -109.1418286569 Total CCSD energy: -109.1486910395 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6290115 | 17.11627 | 138052.069 | 94.91 | | ^1Ag | 2 | 0.6694665 | 18.21711 | 146930.902 | 95.06 | | ^1Ag | 3 | 0.7259849 | 19.75505 | 159335.261 | 94.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5717591 | 15.55836 | 125486.607 | 98.88 | | ^3Ag | 2 | 0.6467033 | 17.59769 | 141934.975 | 98.50 | | ^3Ag | 3 | 0.7194963 | 19.57849 | 157911.176 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5801235 | 15.78596 | 127322.401 | 93.67 | | ^1B3u | 2 | 0.6387922 | 17.38242 | 140198.672 | 95.04 | | ^1B3u | 3 | 0.7417882 | 20.18508 | 162803.692 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4901163 | 13.33674 | 107568.091 | 98.80 | | ^3B3u | 2 | 0.6269157 | 17.05924 | 137592.098 | 98.55 | | ^3B3u | 3 | 0.7312726 | 19.89894 | 160495.775 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5801235 | 15.78596 | 127322.401 | 93.67 | | ^1B2u | 2 | 0.6387922 | 17.38242 | 140198.672 | 95.04 | | ^1B2u | 3 | 0.7417882 | 20.18508 | 162803.692 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4901163 | 13.33674 | 107568.091 | 98.80 | | ^3B2u | 2 | 0.6269157 | 17.05924 | 137592.098 | 98.55 | | ^3B2u | 3 | 0.7312726 | 19.89894 | 160495.775 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7715079 | 20.99380 | 169326.401 | 96.23 | | ^1B1g | 2 | 0.7756415 | 21.10628 | 170233.622 | 96.27 | | ^1B1g | 3 | 0.9847813 | 26.79726 | 216134.516 | 88.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7631755 | 20.76706 | 167497.658 | 98.89 | | ^3B1g | 2 | 0.7765506 | 21.13102 | 170433.151 | 98.81 | | ^3B1g | 3 | 0.9791648 | 26.64443 | 214901.841 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6140014 | 16.70783 | 134757.731 | 95.23 | | ^1B1u | 2 | 0.6195404 | 16.85855 | 135973.400 | 96.59 | | ^1B1u | 3 | 0.6500877 | 17.68979 | 142677.756 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5344761 | 14.54383 | 117303.944 | 99.39 | | ^3B1u | 2 | 0.5760184 | 15.67426 | 126421.430 | 99.35 | | ^3B1u | 3 | 0.5878355 | 15.99582 | 129014.972 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5051669 | 13.74629 | 110871.323 | 94.90 | | ^1B2g | 2 | 0.6775262 | 18.43642 | 148699.801 | 94.68 | | ^1B2g | 3 | 0.7764023 | 21.12698 | 170400.609 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4531387 | 12.33053 | 99452.443 | 98.90 | | ^3B2g | 2 | 0.6705428 | 18.24640 | 147167.141 | 98.47 | | ^3B2g | 3 | 0.7700237 | 20.95341 | 169000.675 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5051669 | 13.74629 | 110871.323 | 94.90 | | ^1B3g | 2 | 0.6775262 | 18.43642 | 148699.801 | 94.68 | | ^1B3g | 3 | 0.7764023 | 21.12698 | 170400.609 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4531387 | 12.33053 | 99452.443 | 98.90 | | ^3B3g | 2 | 0.6705428 | 18.24640 | 147167.141 | 98.47 | | ^3B3g | 3 | 0.7700237 | 20.95341 | 169000.675 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6104384 | 16.61087 | 133975.734 | 97.51 | | ^1Au | 2 | 0.6195404 | 16.85855 | 135973.400 | 96.59 | | ^1Au | 3 | 0.9870656 | 26.85942 | 216635.856 | 95.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5760189 | 15.67427 | 126421.528 | 99.35 | | ^3Au | 2 | 0.6064447 | 16.50220 | 133099.217 | 98.98 | | ^3Au | 3 | 0.9720378 | 26.45049 | 213337.627 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5196795229 2 ^1Ag -108.4792245845 3 ^1Ag -108.4227061652 1 ^3Ag -108.5769319846 2 ^3Ag -108.5019877046 3 ^3Ag -108.4291947744 1 ^1B3u -108.5685674911 2 ^1B3u -108.5098988814 3 ^1B3u -108.4069028295 1 ^3B3u -108.6585747502 2 ^3B3u -108.5217753070 3 ^3B3u -108.4174184772 1 ^1B2u -108.5685674911 2 ^1B2u -108.5098988814 3 ^1B2u -108.4069028295 1 ^3B2u -108.6585747502 2 ^3B2u -108.5217753070 3 ^3B2u -108.4174184772 1 ^1B1g -108.3771831833 2 ^1B1g -108.3730495776 3 ^1B1g -108.1639097179 1 ^3B1g -108.3855155466 2 ^3B1g -108.3721404584 3 ^3B1g -108.1695261944 1 ^1B1u -108.5346896345 2 ^1B1u -108.5291506394 3 ^1B1u -108.4986033426 1 ^3B1u -108.6142149404 2 ^3B1u -108.5726726163 3 ^3B1u -108.5608555687 1 ^1B2g -108.6435241153 2 ^1B2g -108.4711648867 3 ^1B2g -108.3722887299 1 ^3B2g -108.6955523615 2 ^3B2g -108.4781482003 3 ^3B2g -108.3786672985 1 ^1B3g -108.6435241153 2 ^1B3g -108.4711648867 3 ^1B3g -108.3722887299 1 ^3B3g -108.6955523615 2 ^3B3g -108.4781482003 3 ^3B3g -108.3786672985 1 ^1Au -108.5382526727 2 ^1Au -108.5291506394 3 ^1Au -108.1616254431 1 ^3Au -108.5726721696 2 ^3Au -108.5422463786 3 ^3Au -108.1766532798 Total SCF energy: -108.7076717503 Total RSTAR energy: -109.1486910395 Total CC3 energy: -109.1626556675 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6250556 | 17.00863 | 137183.836 | 93.40 | | ^1Ag | 2 | 0.6670268 | 18.15072 | 146395.466 | 93.80 | | ^1Ag | 3 | 0.7223565 | 19.65632 | 158538.922 | 92.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5691214 | 15.48658 | 124907.706 | 98.59 | | ^3Ag | 2 | 0.6446807 | 17.54265 | 141491.049 | 98.05 | | ^3Ag | 3 | 0.7161438 | 19.48726 | 157175.387 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5778786 | 15.72488 | 126829.701 | 91.80 | | ^1B3u | 2 | 0.6357968 | 17.30091 | 139541.276 | 93.65 | | ^1B3u | 3 | 0.7352329 | 20.00671 | 161364.977 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4897401 | 13.32651 | 107485.527 | 98.51 | | ^3B3u | 2 | 0.6246453 | 16.99746 | 137093.802 | 98.14 | | ^3B3u | 3 | 0.7255544 | 19.74334 | 159240.793 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5778786 | 15.72488 | 126829.701 | 91.80 | | ^1B2u | 2 | 0.6357968 | 17.30091 | 139541.276 | 93.65 | | ^1B2u | 3 | 0.7352329 | 20.00671 | 161364.977 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4897401 | 13.32651 | 107485.527 | 98.51 | | ^3B2u | 2 | 0.6246453 | 16.99746 | 137093.802 | 98.14 | | ^3B2u | 3 | 0.7255544 | 19.74334 | 159240.793 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7656087 | 20.83327 | 168031.689 | 95.25 | | ^1B1g | 2 | 0.7696388 | 20.94294 | 168916.188 | 95.23 | | ^1B1g | 3 | 0.9476212 | 25.78609 | 207978.821 | 25.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7577675 | 20.61990 | 166310.751 | 98.57 | | ^3B1g | 2 | 0.7707188 | 20.97233 | 169153.227 | 98.45 | | ^3B1g | 3 | 0.9393806 | 25.56185 | 206170.202 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6107170 | 16.61845 | 134036.882 | 94.12 | | ^1B1u | 2 | 0.6155243 | 16.74927 | 135091.968 | 95.89 | | ^1B1u | 3 | 0.6468747 | 17.60236 | 141972.583 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5340205 | 14.53144 | 117203.947 | 99.29 | | ^3B1u | 2 | 0.5745843 | 15.63523 | 126106.680 | 99.25 | | ^3B1u | 3 | 0.5852276 | 15.92485 | 128442.609 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5032252 | 13.69346 | 110445.171 | 93.67 | | ^1B2g | 2 | 0.6760966 | 18.39753 | 148386.060 | 93.15 | | ^1B2g | 3 | 0.7694580 | 20.93802 | 168876.502 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4515745 | 12.28797 | 99109.152 | 98.65 | | ^3B2g | 2 | 0.6694984 | 18.21798 | 146937.924 | 98.03 | | ^3B2g | 3 | 0.7636987 | 20.78130 | 167612.489 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5032252 | 13.69346 | 110445.171 | 93.67 | | ^1B3g | 2 | 0.6760966 | 18.39753 | 148386.060 | 93.15 | | ^1B3g | 3 | 0.7694580 | 20.93802 | 168876.502 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4515745 | 12.28797 | 99109.152 | 98.65 | | ^3B3g | 2 | 0.6694984 | 18.21798 | 146937.924 | 98.03 | | ^3B3g | 3 | 0.7636987 | 20.78130 | 167612.489 | 98.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6075372 | 16.53193 | 133339.010 | 97.18 | | ^1Au | 2 | 0.6155246 | 16.74928 | 135092.030 | 95.89 | | ^1Au | 3 | 0.9797528 | 26.66043 | 215030.890 | 93.59 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5745933 | 15.63548 | 126108.643 | 99.25 | | ^3Au | 2 | 0.6022886 | 16.38911 | 132187.058 | 98.75 | | ^3Au | 3 | 0.9584730 | 26.08138 | 210360.510 | 53.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5376001157 2 ^1Ag -108.4956288367 3 ^1Ag -108.4402991824 1 ^3Ag -108.5935342790 2 ^3Ag -108.5179750082 3 ^3Ag -108.4465119056 1 ^1B3u -108.5847770243 2 ^1B3u -108.5268588267 3 ^1B3u -108.4274227269 1 ^3B3u -108.6729155680 2 ^3B3u -108.5380103371 3 ^3B3u -108.4371012201 1 ^1B2u -108.5847770243 2 ^1B2u -108.5268588267 3 ^1B2u -108.4274227269 1 ^3B2u -108.6729155680 2 ^3B2u -108.5380103371 3 ^3B2u -108.4371012201 1 ^1B1g -108.3970469514 2 ^1B1g -108.3930168796 3 ^1B1g -108.2150344254 1 ^3B1g -108.4048881246 2 ^3B1g -108.3919368488 3 ^3B1g -108.2232751014 1 ^1B1u -108.5519386928 2 ^1B1u -108.5471313664 3 ^1B1u -108.5157809745 1 ^3B1u -108.6286351881 2 ^3B1u -108.5880713488 3 ^3B1u -108.5774280767 1 ^1B2g -108.6594304356 2 ^1B2g -108.4865590265 3 ^1B2g -108.3931977027 1 ^3B2g -108.7110811415 2 ^3B2g -108.4931572198 3 ^3B2g -108.3989569689 1 ^1B3g -108.6594304356 2 ^1B3g -108.4865590265 3 ^1B3g -108.3931977027 1 ^3B3g -108.7110811415 2 ^3B3g -108.4931572198 3 ^3B3g -108.3989569689 1 ^1Au -108.5551184300 2 ^1Au -108.5471310843 3 ^1Au -108.1829028359 1 ^3Au -108.5880624085 2 ^3Au -108.5603671094 3 ^3Au -108.2041826534 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 70785.175 17887.528 Date and time (Linux) : Fri Jan 24 12:42:46 2020 Host name : nazare116 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 hours 39 minutes 50 seconds Total wall time used in DALTON: 4 hours 58 minutes 9 seconds Date and time (Linux) : Fri Jan 24 12:42:46 2020 Host name : nazare116