************************************************************************ *************** 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 07:44:43 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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.75000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.411418 0.000000 1.000000 0.000000 IC 4.411418 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 114561.59 MHz ( 3.821363 cm-1) @ Nuclear repulsion energy : 32.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.22 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 3.01 seconds Total CPU time used in HERMIT: 3.58 seconds Total wall time used in HERMIT: 1.85 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.823956 -1.436432 -0.375653 Huckel EHT eigenvalues for symmetry : 2 -0.716507 Huckel EHT eigenvalues for symmetry : 3 -0.716507 Huckel EHT eigenvalues for symmetry : 5 -15.736819 -0.783069 -0.121671 Huckel EHT eigenvalues for symmetry : 6 -0.300893 Huckel EHT eigenvalues for symmetry : 7 -0.300893 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 07:44:45 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 -107.745067544 5.03D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983053 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.433368689 1.31D+00 -6.88D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.948880 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.481506702 1.92D-01 -4.81D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963614 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.484373517 4.57D-02 -2.87D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963513 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.484571271 4.89D-03 -1.98D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963724 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.484573995 5.35D-04 -2.72D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963729 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.484574024 8.12D-05 -2.94D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963732 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.484574025 1.25D-05 -7.34D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963731 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.484574025 8.54D-07 -1.33D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.484574024988 8.54D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.58740363 -1.66131371 -0.65790575 0.29966656 0.38827140 0.77852454 1.06852782 1.22548156 1.66600385 2.54542971 2.58646978 3.04989197 3.14462963 3.49783897 5.10760694 6.61798316 6.74261358 7.43251580 7.66300753 8.80178203 9.12753309 9.64597591 9.70116454 2 B3u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616 2.76871635 3.09972108 3.99791484 7.00778216 7.10250627 8.63000168 8.66097902 8.79881998 11.03893561 13.88351750 26.36279366 3 B2u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616 2.76871635 3.09972108 3.99791484 7.00778216 7.10250627 8.63000168 8.66097902 8.79881998 11.03893561 13.88351750 26.36279366 4 B1g 0.77852473 2.54543025 3.14462947 6.74261358 7.43251589 8.80178204 9.64597568 10.31813279 5 B1u -15.54839950 -0.66649893 0.27757640 0.62195372 0.99426607 1.17757243 1.45555936 2.05949753 2.72160875 2.93725358 3.62722381 3.72115933 4.30177302 4.55907856 6.60375284 7.48040414 7.72032096 7.92484802 8.31069177 9.91739655 10.12902741 12.61723015 6 B2g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359 3.11677958 3.61540770 5.62277166 8.17477768 8.57129237 8.91336088 9.70869551 10.56440357 14.77380041 19.06231446 28.14043073 7 B3g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359 3.11677958 3.61540770 5.62277166 8.17477768 8.57129237 8.91336088 9.70869551 10.56440357 14.77380041 19.06231446 28.14043073 8 Au 1.17757269 2.93725348 4.30177324 7.72032096 7.92484793 9.91740349 12.82230742 14.17617650 E(LUMO) : 0.27757640 au (symmetry 5) - E(HOMO) : -0.65790575 au (symmetry 1) ------------------------------------------ gap : 0.93548215 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 7.20D-02 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.425 0.334 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.484574024988 @ Nuclear repulsion: 32.666666666667 @ Electronic energy: -141.151240691655 @ Final gradient norm: 0.000000853654 Date and time (Linux) : Fri Jan 24 07:44:45 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 0.7076 -0.0194 0.0027 -0.0934 0.0152 0.0000 -0.1209 2 N :s 0.0162 0.7723 0.1614 -0.1468 -0.0150 0.0000 -0.7966 3 N :s 0.0009 -0.0156 -0.0187 0.7980 -0.6980 -0.0000 2.4255 4 N :s -0.0041 -0.1960 0.1086 0.0430 -0.4135 0.0000 0.3101 5 N :s -0.0049 -0.1842 0.2362 -3.0416 0.8301 0.0000 -2.7193 6 N :pz -0.0150 -0.5618 0.7789 0.2185 0.1477 0.0000 0.2185 7 N :pz 0.0031 0.0232 -0.0113 -0.2088 -0.2570 0.0000 -0.1274 8 N :pz 0.0080 0.2279 -0.1811 0.9062 1.0725 -0.0000 0.4239 9 N :pz 0.0036 0.1275 -0.0947 -0.2584 -2.4700 0.0000 2.2578 10 N :dxx -0.0010 -0.0023 0.0030 0.0309 -0.0091 -0.0820 0.0563 11 N :dyy -0.0010 -0.0023 0.0030 0.0309 -0.0091 0.0820 0.0563 12 N :dzz 0.0011 0.0132 -0.0118 0.0273 -0.0024 -0.0000 -0.0027 13 N :dxx -0.0006 -0.0055 0.0036 0.0570 -0.0290 0.3599 0.1288 14 N :dyy -0.0006 -0.0055 0.0036 0.0570 -0.0290 -0.3599 0.1288 15 N :dzz -0.0040 -0.0061 0.0100 0.0679 -0.0784 0.0000 0.2164 16 N :dxx -0.0002 -0.0014 -0.0088 0.5593 -0.3435 -0.3100 1.2168 17 N :dyy -0.0002 -0.0014 -0.0088 0.5593 -0.3435 0.3100 1.2168 18 N :dzz -0.0002 0.0021 -0.0120 0.6406 0.2047 -0.0000 -0.6004 19 N :fxxz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 0.0025 0.0062 20 N :fyyz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 -0.0025 0.0062 21 N :fzzz -0.0002 -0.0022 0.0013 -0.0064 -0.0090 -0.0000 0.0115 22 N :fxxz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 -0.0004 -0.0266 23 N :fyyz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 0.0004 -0.0266 24 N :fzzz 0.0000 -0.0070 0.0053 -0.1079 -0.2153 0.0000 0.2271 25 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 -0.0345 0.0229 26 N :g500 -0.0001 0.0002 -0.0002 0.0185 -0.0122 -0.0000 0.0457 27 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 -0.0374 0.0171 28 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 0.0345 0.0229 29 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 0.0374 0.0171 30 N :g500 0.0003 0.0021 -0.0025 0.0076 0.0069 -0.0000 -0.0194 Orbital 8 9 10 11 12 13 1 N :s 0.1919 -0.0269 -0.0000 0.1738 0.3502 0.0000 2 N :s 1.1015 -0.0731 -0.0000 0.3591 0.8187 0.0000 3 N :s -0.9345 1.4161 0.0000 -5.4154 -2.8654 -0.0000 4 N :s 3.5527 7.3965 -0.0000 6.1967 6.7958 0.0000 5 N :s 2.2900 -0.8985 -0.0000 2.1033 2.1020 0.0000 6 N :pz 0.4977 -0.3285 -0.0000 0.1681 -0.3535 0.0000 7 N :pz -0.1432 -5.5533 -0.0000 -1.9054 0.2541 0.0000 8 N :pz 0.5266 22.4437 0.0000 7.3107 -1.7540 -0.0000 9 N :pz 1.1601 1.1085 -0.0000 -1.5988 0.7098 0.0000 10 N :dxx -0.0503 0.0124 0.1661 -0.0839 -0.1314 -0.0952 11 N :dyy -0.0503 0.0124 -0.1661 -0.0839 -0.1314 0.0952 12 N :dzz -0.0782 -0.0192 0.0000 -0.0585 -0.1458 -0.0000 13 N :dxx -0.1119 -0.1093 -1.0995 -0.3223 -0.3027 0.7137 14 N :dyy -0.1119 -0.1093 1.0995 -0.3223 -0.3027 -0.7137 15 N :dzz -0.0584 0.0174 -0.0000 -0.5779 -0.2269 -0.0000 16 N :dxx -0.6007 0.7270 0.2518 -1.1867 -0.8846 -0.1259 17 N :dyy -0.6007 0.7270 -0.2518 -1.1867 -0.8846 0.1259 18 N :dzz -2.1884 -3.8857 0.0000 -0.3246 -1.7813 -0.0000 19 N :fxxz 0.0098 -0.0884 -0.0104 -0.0657 0.0378 -0.0383 20 N :fyyz 0.0098 -0.0884 0.0104 -0.0657 0.0378 0.0383 21 N :fzzz 0.0206 -0.0103 0.0000 -0.0387 0.0528 0.0000 22 N :fxxz 0.0193 -2.1548 0.1484 -0.8590 0.3202 0.3445 23 N :fyyz 0.0193 -2.1548 -0.1484 -0.8590 0.3202 -0.3445 24 N :fzzz 0.2073 -1.6583 -0.0000 -1.3232 0.6591 0.0000 25 N :g500 -0.0137 0.0071 0.0833 -0.0456 -0.0376 -0.0411 26 N :g500 -0.0274 0.0142 0.0000 -0.0911 -0.0751 -0.0000 27 N :g500 -0.0382 0.0001 0.0907 -0.0375 -0.0885 -0.0477 28 N :g500 -0.0137 0.0071 -0.0833 -0.0456 -0.0376 0.0411 29 N :g500 -0.0382 0.0001 -0.0907 -0.0375 -0.0885 0.0477 30 N :g500 -0.0418 -0.0787 0.0000 0.0132 -0.0767 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204 2 N :px -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424 3 N :px -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910 4 N :px -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092 5 N :dxz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440 6 N :dxz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171 7 N :dxz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812 8 N :fxxx -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695 9 N :fxyy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695 10 N :fxzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851 11 N :fxxx 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802 12 N :fxyy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802 13 N :fxzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208 14 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151 15 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151 16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473 Orbital 8 9 10 11 1 N :px -0.3294 0.0000 -0.6154 0.2896 2 N :px -1.1244 -0.0000 0.2734 0.8876 3 N :px 0.4538 0.0000 3.7407 -1.6018 4 N :px 0.1149 -0.0000 -0.0985 -0.0130 5 N :dxz -0.0526 0.0000 1.4276 -0.1699 6 N :dxz 0.1862 -0.0000 -6.8702 -1.3101 7 N :dxz -0.8282 0.0000 0.9696 0.4979 8 N :fxxx 0.0045 0.0306 -0.0034 -0.0996 9 N :fxyy 0.0045 -0.0918 -0.0034 -0.0996 10 N :fxzz -0.0587 -0.0000 0.0142 0.3934 11 N :fxxx -0.2646 -0.0335 -0.4081 0.3557 12 N :fxyy -0.2646 0.1005 -0.4081 0.3557 13 N :fxzz 0.9810 0.0000 -0.8915 -0.4354 14 N :g500 -0.0195 -0.1172 0.5503 0.1139 15 N :g500 -0.0195 0.3517 0.5503 0.1139 16 N :g500 -0.0965 0.0000 0.9911 0.3114 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204 2 N :py -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424 3 N :py -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910 4 N :py -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092 5 N :dyz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440 6 N :dyz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171 7 N :dyz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812 8 N :fxxy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695 9 N :fyyy -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695 10 N :fyzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851 11 N :fxxy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802 12 N :fyyy 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802 13 N :fyzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208 14 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151 15 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151 16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473 Orbital 8 9 10 11 1 N :py -0.3294 0.0000 -0.6154 0.2896 2 N :py -1.1244 -0.0000 0.2734 0.8876 3 N :py 0.4538 0.0000 3.7407 -1.6018 4 N :py 0.1149 -0.0000 -0.0985 -0.0130 5 N :dyz -0.0526 0.0000 1.4276 -0.1699 6 N :dyz 0.1862 -0.0000 -6.8702 -1.3101 7 N :dyz -0.8282 0.0000 0.9696 0.4979 8 N :fxxy 0.0045 -0.0918 -0.0034 -0.0996 9 N :fyyy 0.0045 0.0306 -0.0034 -0.0996 10 N :fyzz -0.0587 -0.0000 0.0142 0.3934 11 N :fxxy -0.2646 0.1005 -0.4081 0.3557 12 N :fyyy -0.2646 -0.0335 -0.4081 0.3557 13 N :fyzz 0.9810 0.0000 -0.8915 -0.4354 14 N :g500 -0.0195 0.3517 0.5503 0.1139 15 N :g500 -0.0195 -0.1172 0.5503 0.1139 16 N :g500 -0.0965 0.0000 0.9911 0.3114 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1641 -0.3321 -0.1905 0.0000 1.5194 1.2064 1.8454 2 N :dxy -0.7203 2.1985 1.4283 -0.0000 -6.4741 -5.0325 -6.6274 3 N :dxy 0.6201 -0.5035 -0.2519 -0.0000 0.5151 0.3541 0.4272 4 N :fxyz -0.0049 0.0207 -0.0766 0.0000 -0.3216 0.7262 -0.1604 5 N :fxyz 0.0007 -0.2970 0.6889 -0.0000 0.0863 -0.4784 0.1493 6 N :g500 0.0690 -0.1666 -0.0823 0.1863 0.6193 0.4634 0.7763 7 N :g500 0.0690 -0.1666 -0.0823 -0.1863 0.6193 0.4634 0.7763 8 N :g500 0.0749 -0.1814 -0.0954 0.0000 0.8911 0.7563 0.2623 Orbital 8 1 N :dxy -1.8059 2 N :dxy 11.9535 3 N :dxy -0.5914 4 N :fxyz -0.0391 5 N :fxyz 0.0204 6 N :g500 -1.3533 7 N :g500 -1.3533 8 N :g500 -1.3046 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7101 -0.0029 0.0331 0.0981 0.0417 0.0000 -0.1652 2 N :s 0.0116 0.5683 0.3339 0.2615 -0.1605 0.0000 -0.8170 3 N :s 0.0010 0.0069 0.6749 -2.3848 2.2486 0.0000 4.4544 4 N :s 0.0026 0.0111 13.4303 -16.5523 37.8096 0.0000 22.5604 5 N :s -0.0048 -0.0520 19.1060 51.9433 14.3598 -0.0000 -44.2654 6 N :pz -0.0095 0.3876 0.1421 -0.1520 -0.0958 -0.0000 -0.3700 7 N :pz 0.0063 -0.0073 0.3561 -0.9403 1.0615 0.0000 1.8285 8 N :pz -0.0058 -0.0314 -11.2911 11.5791 -30.7979 -0.0000 -21.6218 9 N :pz 0.0024 0.0159 -6.2901 -10.9738 -5.0839 0.0000 8.3824 10 N :dxx -0.0009 0.0016 -0.0092 -0.0368 -0.0183 -0.0626 0.0670 11 N :dyy -0.0009 0.0016 -0.0092 -0.0368 -0.0183 0.0626 0.0670 12 N :dzz 0.0002 0.0007 -0.0289 -0.0359 -0.0542 0.0000 0.0429 13 N :dxx -0.0003 0.0018 -0.0523 -0.0997 -0.1165 0.2362 0.1911 14 N :dyy -0.0003 0.0018 -0.0523 -0.0997 -0.1165 -0.2362 0.1911 15 N :dzz -0.0039 0.0069 0.7177 -0.6758 1.9369 0.0000 1.3085 16 N :dxx 0.0004 0.0121 0.0928 -2.6453 0.8507 -0.8357 4.0865 17 N :dyy 0.0004 0.0121 0.0928 -2.6453 0.8507 0.8357 4.0865 18 N :dzz 0.0010 0.0049 1.6485 -3.4787 5.0680 0.0000 4.9106 19 N :fxxz 0.0000 0.0008 0.0201 -0.0204 0.0521 -0.0003 0.0424 20 N :fyyz 0.0000 0.0008 0.0201 -0.0204 0.0521 0.0003 0.0424 21 N :fzzz 0.0000 -0.0002 -0.0151 -0.0038 -0.0364 -0.0000 0.0069 22 N :fxxz 0.0011 0.0030 0.5189 -0.7357 1.4385 0.1704 1.4367 23 N :fyyz 0.0011 0.0030 0.5189 -0.7357 1.4385 -0.1704 1.4367 24 N :fzzz 0.0011 0.0021 0.3764 -0.6329 1.0584 0.0000 1.2452 25 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 -0.0246 0.0202 26 N :g500 -0.0002 0.0006 -0.0052 -0.0224 -0.0085 -0.0000 0.0403 27 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 -0.0479 0.0557 28 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 0.0246 0.0202 29 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 0.0479 0.0557 30 N :g500 0.0003 -0.0002 -0.0171 -0.0128 -0.0366 -0.0000 0.0180 Orbital 8 9 10 11 12 1 N :s -0.1919 0.1611 -0.0000 -0.0161 0.3541 2 N :s -1.2818 0.5707 -0.0000 -0.1208 0.6583 3 N :s -0.8121 -9.0542 -0.0000 4.7771 -5.7546 4 N :s -50.8161 -48.7697 -0.0000 -12.3206 43.4713 5 N :s -26.8102 23.5310 0.0000 5.4854 32.7061 6 N :pz 0.1981 -1.0929 0.0000 -0.0467 0.5421 7 N :pz -0.8830 -4.4125 -0.0000 -0.4444 -1.1277 8 N :pz 39.4319 57.3008 0.0000 0.9089 -20.6294 9 N :pz 6.8138 -2.8301 -0.0000 -1.1625 -6.9860 10 N :dxx 0.0492 -0.0593 0.0808 -0.0035 -0.1819 11 N :dyy 0.0492 -0.0593 -0.0808 -0.0035 -0.1819 12 N :dzz 0.1460 -0.0493 -0.0000 0.0290 -0.2167 13 N :dxx 0.2791 -0.1855 -0.4154 0.2211 -0.8008 14 N :dyy 0.2791 -0.1855 0.4154 0.2211 -0.8008 15 N :dzz -2.3678 -3.7919 -0.0000 0.7709 1.3982 16 N :dxx 0.6003 -4.6550 0.8449 -0.2333 -2.9059 17 N :dyy 0.6003 -4.6550 -0.8449 -0.2333 -2.9059 18 N :dzz -4.5701 -8.6687 -0.0000 0.1079 0.6619 19 N :fxxz -0.0630 -0.1122 -0.0087 0.0131 0.0352 20 N :fyyz -0.0630 -0.1122 0.0087 0.0131 0.0352 21 N :fzzz 0.0627 0.0161 -0.0000 0.0097 -0.1031 22 N :fxxz -1.6047 -3.8309 -0.7608 1.3134 0.1650 23 N :fyyz -1.6047 -3.8309 0.7608 1.3134 0.1650 24 N :fzzz -1.1261 -3.1446 -0.0000 -0.0256 -0.1513 25 N :g500 0.0183 -0.0203 0.0400 0.0074 -0.0584 26 N :g500 0.0365 -0.0406 0.0000 0.0148 -0.1167 27 N :g500 0.1135 -0.0461 0.1240 -0.0667 -0.2205 28 N :g500 0.0183 -0.0203 -0.0400 0.0074 -0.0584 29 N :g500 0.1135 -0.0461 -0.1240 -0.0667 -0.2205 30 N :g500 0.0740 -0.0049 -0.0000 0.0271 -0.1208 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869 2 N :px 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007 3 N :px -0.6181 1.5879 10.6347 29.7888 -0.3276 0.0000 27.1984 4 N :px 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668 5 N :dxz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093 6 N :dxz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825 7 N :dxz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877 8 N :fxxx 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163 9 N :fxyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163 10 N :fxzz 0.0062 -0.0163 0.0648 0.0733 0.1003 -0.0000 -0.0145 11 N :fxxx 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533 12 N :fxyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533 13 N :fxzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772 14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211 15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211 16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 -0.0000 -0.0532 Orbital 8 9 10 1 N :px 1.0150 -1.7949 0.0000 2 N :px 2.9866 -2.1286 0.0000 3 N :px -1.9156 0.7741 -0.0000 4 N :px 1.0777 -0.0863 0.0000 5 N :dxz -0.3161 -0.5581 -0.0000 6 N :dxz -2.0015 6.1605 0.0000 7 N :dxz -2.1870 1.0999 0.0000 8 N :fxxx 0.0642 0.0302 0.0997 9 N :fxyy 0.0642 0.0302 -0.2991 10 N :fxzz 0.1665 -0.5264 0.0000 11 N :fxxx 0.7562 -0.3377 -0.1443 12 N :fxyy 0.7562 -0.3377 0.4328 13 N :fxzz 2.0528 -1.2734 0.0000 14 N :g500 -0.1561 -0.6003 0.1698 15 N :g500 -0.1561 -0.6003 -0.5094 16 N :g500 -0.2504 0.0304 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869 2 N :py 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007 3 N :py -0.6181 1.5879 10.6347 29.7888 -0.3276 -0.0000 27.1984 4 N :py 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668 5 N :dyz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093 6 N :dyz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825 7 N :dyz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877 8 N :fxxy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163 9 N :fyyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163 10 N :fyzz 0.0062 -0.0163 0.0648 0.0733 0.1003 0.0000 -0.0145 11 N :fxxy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533 12 N :fyyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533 13 N :fyzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772 14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211 15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211 16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 0.0000 -0.0532 Orbital 8 9 10 1 N :py 1.0150 -1.7949 -0.0000 2 N :py 2.9866 -2.1286 -0.0000 3 N :py -1.9156 0.7741 0.0000 4 N :py 1.0777 -0.0863 0.0000 5 N :dyz -0.3161 -0.5581 -0.0000 6 N :dyz -2.0015 6.1605 0.0000 7 N :dyz -2.1870 1.0999 -0.0000 8 N :fxxy 0.0642 0.0302 -0.2991 9 N :fyyy 0.0642 0.0302 0.0997 10 N :fyzz 0.1665 -0.5264 -0.0000 11 N :fxxy 0.7562 -0.3377 0.4328 12 N :fyyy 0.7562 -0.3377 -0.1443 13 N :fyzz 2.0528 -1.2734 -0.0000 14 N :g500 -0.1561 -0.6003 -0.5094 15 N :g500 -0.1561 -0.6003 0.1698 16 N :g500 -0.2504 0.0304 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy -0.1251 -0.1617 0.0285 -0.0000 -0.5541 0.3196 -0.1693 2 N :dxy 0.4726 0.8307 1.2697 -0.0000 0.8950 1.9725 -0.8194 3 N :dxy -1.6719 -1.6895 0.7800 -0.0000 -1.0776 -0.2666 -0.4171 4 N :fxyz -0.0006 0.0173 -0.0136 -0.0000 0.0045 0.0224 1.5010 5 N :fxyz 0.3413 1.5219 -1.7643 0.0000 1.5960 0.6512 1.0377 6 N :g500 -0.0492 -0.0800 0.0348 0.2283 -0.1377 -0.3347 0.0072 7 N :g500 -0.0492 -0.0800 0.0348 -0.2283 -0.1377 -0.3347 0.0072 8 N :g500 -0.0960 -0.2481 0.1653 -0.0000 -1.0067 -0.4993 -0.9275 Orbital 8 1 N :dxy -4.3300 2 N :dxy 21.8757 3 N :dxy -0.8956 4 N :fxyz -0.0524 5 N :fxyz -1.4409 6 N :g500 -2.2194 7 N :g500 -2.2194 8 N :g500 -1.8575 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Fri Jan 24 07:44:45 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 : -108.9111177117366935 Iter. 1: Coupled cluster CC2 energy : -108.9110550182637809 Iter. 2: Coupled cluster CC2 energy : -108.9130046692500287 Iter. 3: Coupled cluster CC2 energy : -108.9132025916837563 Iter. 4: Coupled cluster CC2 energy : -108.9131664649523117 Iter. 5: Coupled cluster CC2 energy : -108.9131647234767684 Iter. 6: Coupled cluster CC2 energy : -108.9131659558414782 Iter. 7: Coupled cluster CC2 energy : -108.9131658906268854 Iter. 8: Coupled cluster CC2 energy : -108.9131658529812796 Iter. 9: Coupled cluster CC2 energy : -108.9131658556497655 CC2 energy converged to within 0.10D-07 is -108.913165855650 Final 2-norm of the CC vector function: 2.53547315D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4845740250 Total MP2 energy: -108.9111177117 Total CC2 energy: -108.9131658556 +--------------------------------------------+ ! 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.140 Start vector guessed from diagonal ... selected element no. 55 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 0.6335893055 17.2408420244 2 0.6583476252 17.9145501727 3 0.7233250329 19.6826753781 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.279576550110463 @@ 1 2 -108.254818230463428 @@ 1 3 -108.189840822781420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6463 % Double Excitation Contribution : 4.3537 % ||T1||/||T2|| : 4.6871 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 | | 0.935279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.055530 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059290 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.056727 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059290 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.056727 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.046669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3097 % Double Excitation Contribution : 3.6903 % ||T1||/||T2|| : 5.1086 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 | | 0.246581 | | 1 1 | 2 3 | 56 | | 0.223020 | | 5 5 | 1 2 | 140 | | 0.903556 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069079 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.047582 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.048625 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.048251 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.048625 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.048251 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2924 % Double Excitation Contribution : 4.7076 % ||T1||/||T2|| : 4.4991 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 | | 0.913025 | | 5 5 | 1 2 | 140 | | -0.273911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.068290 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.058488 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.054677 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.058488 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.054677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043394 -------------------------- 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.140 Start vector guessed from diagonal ... selected element no. 55 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 0.5741824726 15.6242998672 2 0.6381339409 17.3645078430 3 0.7136003449 19.4180531563 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.338983383097357 @@ 1 2 -108.275031914760433 @@ 1 3 -108.199565510789839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1419 % Double Excitation Contribution (+/-): 0.2831 % / 0.5750 % ||T1||/||T2|| : 10.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.863514 | | 5 5 | 1 2 | 140 | | 0.453936 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.020039 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.020492 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.020039 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.020492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5326 % Double Excitation Contribution (+/-): 0.4237 % / 1.0437 % ||T1||/||T2|| : 8.1945 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 | | -0.426946 | | 1 1 | 2 3 | 56 | | 0.415980 | | 5 5 | 1 2 | 140 | | 0.783734 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.032073 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.024394 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.024394 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.024376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2937 % Double Excitation Contribution (+/-): 0.5178 % / 1.1886 % ||T1||/||T2|| : 7.5898 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 | | 0.890850 | | 5 5 | 1 2 | 140 | | -0.372396 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.026191 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028499 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.026975 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028499 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.026975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026125 ******************************************************************************* -------------------------- 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 0.5984363547 16.2842815718 2 0.6371713824 17.3383152939 3 0.7793729375 21.2078164464 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.314729500992868 @@ 2 2 -108.275994473256929 @@ 2 3 -108.133792918102912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0520 % Double Excitation Contribution : 3.9480 % ||T1||/||T2|| : 4.9325 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 | | 0.948417 | | 6 5 | 2 2 | 98 | | 0.216573 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.072646 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.057801 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.056293 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.054365 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8684 % Double Excitation Contribution : 4.1316 % ||T1||/||T2|| : 4.8170 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 | | 0.971132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.073949 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.040830 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.054979 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053751 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.055462 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.053828 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.046010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7854 % Double Excitation Contribution : 3.2146 % ||T1||/||T2|| : 5.4871 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 | | 0.966736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.040002 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.048138 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062655 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035859 ******************************************************************************* -------------------------- 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 0.5098685617 13.8742293284 2 0.6266967030 17.0532847689 3 0.7697025286 20.9446712339 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.403297293970340 @@ 2 2 -108.286469152633970 @@ 2 3 -108.143463327020910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.2252 % / 0.6589 % ||T1||/||T2|| : 10.5879 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 | | 0.921203 | | 6 5 | 2 2 | 98 | | 0.360063 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.021920 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.024694 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024326 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.020215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7186 % Double Excitation Contribution (+/-): 0.3644 % / 0.9171 % ||T1||/||T2|| : 8.7771 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 | | 0.976019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.024497 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027542 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026435 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.027502 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.026701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9145 % Double Excitation Contribution (+/-): 0.3310 % / 0.7545 % ||T1||/||T2|| : 9.5460 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 | | 0.962195 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.021566 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024975 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020837 ******************************************************************************* -------------------------- 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 0.5984363547 16.2842815718 2 0.6371713824 17.3383152939 3 0.7793729375 21.2078164464 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.314729500992883 @@ 3 2 -108.275994473257271 @@ 3 3 -108.133792918102856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0520 % Double Excitation Contribution : 3.9480 % ||T1||/||T2|| : 4.9325 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 | | 0.948417 | | 7 5 | 2 2 | 98 | | 0.216573 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.056293 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.054365 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.072646 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.057801 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8684 % Double Excitation Contribution : 4.1316 % ||T1||/||T2|| : 4.8170 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 | | 0.971132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.073949 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.040830 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.055462 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053828 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.054979 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.053751 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.046010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7854 % Double Excitation Contribution : 3.2146 % ||T1||/||T2|| : 5.4871 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 | | 0.966736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.040002 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.048138 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049442 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035859 ******************************************************************************* -------------------------- 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 0.5098685617 13.8742293284 2 0.6266967030 17.0532847689 3 0.7697025286 20.9446712339 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.403297293970340 @@ 3 2 -108.286469152634282 @@ 3 3 -108.143463327020868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.2252 % / 0.6589 % ||T1||/||T2|| : 10.5879 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 | | 0.921203 | | 7 5 | 2 2 | 98 | | 0.360063 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.024694 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024326 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.021920 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.020215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7186 % Double Excitation Contribution (+/-): 0.3644 % / 0.9171 % ||T1||/||T2|| : 8.7771 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 | | 0.976019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.024497 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027502 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026701 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.027542 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.026435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9145 % Double Excitation Contribution (+/-): 0.3310 % / 0.7545 % ||T1||/||T2|| : 9.5460 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 | | 0.962195 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.021566 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024320 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020837 ******************************************************************************* -------------------------- 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 0.8030361498 21.8517252067 2 0.8074943714 21.9730395878 3 1.0030836201 27.2952937804 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.110129705848138 @@ 4 2 -108.105671484238684 @@ 4 3 -107.910082235580646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9219 % Double Excitation Contribution : 3.0781 % ||T1||/||T2|| : 5.6114 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 | | 0.692298 | | 3 2 | 1 1 | 25 | | 0.692298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036792 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043095 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040425 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040425 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043095 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9982 % Double Excitation Contribution : 3.0018 % ||T1||/||T2|| : 5.6845 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 | | 0.692934 | | 3 2 | 1 1 | 25 | | -0.692934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036837 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038063 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038063 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038063 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038063 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1545 % Double Excitation Contribution : 3.8455 % ||T1||/||T2|| : 5.0005 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 | | 0.977705 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.051136 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.052164 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.051262 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.043220 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.052164 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.051262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039220 ******************************************************************************* -------------------------- 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 0.7948042830 21.6277247171 2 0.8084786036 21.9998219076 3 0.9888657763 26.9084065704 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.118361572626767 @@ 4 2 -108.104687252069184 @@ 4 3 -107.924300079371562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0426 % Double Excitation Contribution (+/-): 0.2729 % / 0.6846 % ||T1||/||T2|| : 10.1708 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 | | 0.697841 | | 3 2 | 1 1 | 25 | | 0.697841 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006070 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005279 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004481 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006498 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006098 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004971 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004685 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007297 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004003 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006987 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008385 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006618 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004481 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006498 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004971 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006098 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006070 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005279 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005811 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007570 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005811 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006858 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.008095 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004267 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004685 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007297 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008385 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004003 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006987 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006618 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006858 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.008095 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004267 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012772 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.018238 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008519 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008782 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.004880 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009227 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010398 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004707 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011946 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015155 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005626 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007041 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007970 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010542 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004464 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005656 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017703 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007596 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010336 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004009 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005308 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | 0.004058 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007243 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005363 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016359 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005997 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.005838 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011349 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010629 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004583 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016359 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005838 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010629 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011946 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015155 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005626 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007041 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.007970 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.010542 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004464 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005656 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005308 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004058 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.007243 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005363 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017703 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007596 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010336 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004009 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.012772 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.018238 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008519 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008782 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.004880 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009227 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010398 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004707 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004583 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005997 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011349 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007614 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.006176 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.007614 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006176 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004850 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.004427 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.004850 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.004427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.003914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.2852 % / 0.7526 % ||T1||/||T2|| : 9.7650 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 | | 0.699986 | | 3 2 | 1 1 | 25 | | -0.699986 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020598 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8704 % Double Excitation Contribution (+/-): 0.2961 % / 0.8335 % ||T1||/||T2|| : 9.3557 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 | | 0.987481 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.025707 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.025483 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.021392 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.025707 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.025483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021256 ******************************************************************************* -------------------------- 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.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6161568749 16.7664814579 2 0.6421086016 17.4726638618 3 0.7396926666 20.1280613487 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.297008980700284 @@ 5 2 -108.271057254080546 @@ 5 3 -108.173473189029650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1780 % Double Excitation Contribution : 3.8220 % ||T1||/||T2|| : 5.0164 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 | | 0.519501 | | 5 1 | 1 3 | 57 | | 0.790470 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.064794 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061672 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.039144 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.039144 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055727 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.048497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0644 % Double Excitation Contribution : 4.9356 % ||T1||/||T2|| : 4.3887 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 | | 0.780372 | | 1 5 | 2 2 | 145 | | -0.209975 | | 5 1 | 1 3 | 57 | | -0.518594 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.054110 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.053796 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.054110 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.053796 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.084887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5115 % Double Excitation Contribution : 4.4885 % ||T1||/||T2|| : 4.6129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.938875 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.060698 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.055547 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.060698 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.055547 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.062268 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.055269 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.054830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042372 ******************************************************************************* -------------------------- 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.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5772085051 15.7066424012 2 0.6183028098 16.8248753155 3 0.6387656976 17.3816988178 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.335957350562936 @@ 5 2 -108.294863045852068 @@ 5 3 -108.274400158038731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2654 % Double Excitation Contribution (+/-): 0.2054 % / 0.5292 % ||T1||/||T2|| : 11.6245 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 | | 0.645182 | | 5 1 | 1 3 | 57 | | 0.660477 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 3 2 | 61 29 | (+) 4821 | 0.003902 | | 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.003459 | | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004769 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.012735 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004950 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.011198 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003779 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013263 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004132 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007402 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005169 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.008204 | | 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.003530 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013263 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.008204 | | 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.003530 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.008071 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007206 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006924 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.008530 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.007665 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.005012 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.004866 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.005394 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007340 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005138 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.011340 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.014315 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005422 | | 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.003811 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004195 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.005004 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009159 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010599 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.007605 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.013786 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.003432 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.005083 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003919 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004195 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.011340 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.005004 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.014315 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005422 | | 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.003811 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009159 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010599 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007605 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.013786 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.003432 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.005083 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003919 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.010099 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006734 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.006772 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005437 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.007837 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.004210 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006149 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007007 | | 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | -0.003450 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.003809 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.003864 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.008348 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.010099 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006734 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006237 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006872 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003810 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006325 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.004051 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.008063 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006227 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.008478 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004905 | | 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | -0.003776 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.012992 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005109 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007487 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.005252 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.006935 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | 0.003515 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004570 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003993 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.003993 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.003810 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006325 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.004051 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.012992 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005109 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007487 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.008063 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006227 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.008478 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004905 | | 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | -0.003776 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.005252 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.003993 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.006935 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | 0.003515 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004570 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3453 % Double Excitation Contribution (+/-): 0.2020 % / 0.4526 % ||T1||/||T2|| : 12.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.348996 | | 6 2 | 1 1 | 85 | | -0.589417 | | 6 2 | 2 1 | 86 | | -0.277493 | | 7 3 | 1 1 | 101 | | -0.589417 | | 7 3 | 2 1 | 102 | | -0.277493 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.010117 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.006409 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005547 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003523 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005547 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003523 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.004850 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.003738 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004687 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.004674 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.003684 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.003253 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004565 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007815 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008534 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006920 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.015405 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003237 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005640 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003726 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006154 | | 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003444 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004305 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007302 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.004985 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005481 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005116 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004736 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005617 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003879 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010414 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004668 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003255 | | 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.003444 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004305 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.015405 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003237 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005640 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003726 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006154 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007302 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.004985 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005481 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005116 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004736 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005617 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.003879 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004668 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003255 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007426 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008534 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006918 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006920 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004209 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010414 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007815 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.003431 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.006671 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.003831 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.005959 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005099 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.005959 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005099 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.004744 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.003906 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003694 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004572 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004745 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003907 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005883 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.008314 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.005164 | | 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | -0.003908 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008224 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.005048 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005392 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.003793 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.005479 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003522 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.003653 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005211 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.005476 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003520 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.003654 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.005959 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005099 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.005959 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005099 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003694 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004572 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.004744 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004745 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.003906 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003907 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.005476 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003520 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.003654 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008224 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.005048 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005212 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005883 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.008314 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005164 | | 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | -0.003908 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005392 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003793 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005479 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003522 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.003653 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007426 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006918 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004209 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.003431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3884 % Double Excitation Contribution (+/-): 0.4730 % / 1.1387 % ||T1||/||T2|| : 7.8133 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 | | 0.731947 | | 1 5 | 2 2 | 145 | | -0.259345 | | 5 1 | 1 3 | 57 | | -0.582058 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026831 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.028345 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.028345 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025390 ******************************************************************************* -------------------------- 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 0.5427540580 14.7690892032 2 0.6570668988 17.8796998336 3 0.8098917802 22.0382763993 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.370411797671863 @@ 6 2 -108.256098956898697 @@ 6 3 -108.103274075457009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1923 % Double Excitation Contribution : 3.8077 % ||T1||/||T2|| : 5.0262 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 | | 0.930582 | | 6 1 | 2 3 | 34 | | 0.277882 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.051073 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.050295 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.054496 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067377 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0640 % Double Excitation Contribution : 3.9360 % ||T1||/||T2|| : 4.9403 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 | | 0.967993 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.054156 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.056752 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056464 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.054565 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058846 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.041179 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.058416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4078 % Double Excitation Contribution : 3.5922 % ||T1||/||T2|| : 5.1805 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 | | 0.972947 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061156 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053760 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061965 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.040470 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.053879 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.041662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037906 ******************************************************************************* -------------------------- 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 0.4919474232 13.3865703449 2 0.6522670365 17.7490889370 3 0.8028954206 21.8478957714 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.421218432407784 @@ 6 2 -108.260898819177072 @@ 6 3 -108.110270435012296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.2508 % / 0.6665 % ||T1||/||T2|| : 10.3927 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 | | 0.922415 | | 6 1 | 2 3 | 34 | | 0.359077 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.024296 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.023956 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.021405 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8048 % Double Excitation Contribution (+/-): 0.3083 % / 0.8869 % ||T1||/||T2|| : 9.0921 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 | | 0.980660 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.027089 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.028188 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.028153 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.027268 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.029481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.3856 % / 0.8532 % ||T1||/||T2|| : 8.9287 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 | | 0.963903 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030374 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026421 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023480 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.023756 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.026579 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022261 ******************************************************************************* -------------------------- 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 0.5427540580 14.7690892032 2 0.6570668988 17.8796998336 3 0.8098917802 22.0382763993 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.370411797671878 @@ 7 2 -108.256098956899038 @@ 7 3 -108.103274075457023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1923 % Double Excitation Contribution : 3.8077 % ||T1||/||T2|| : 5.0262 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 | | 0.930582 | | 7 1 | 2 3 | 34 | | 0.277882 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067377 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.054496 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.050295 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.051073 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0640 % Double Excitation Contribution : 3.9360 % ||T1||/||T2|| : 4.9403 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 | | 0.967993 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.054565 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056464 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.056752 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.054156 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058846 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.041179 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.058416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4078 % Double Excitation Contribution : 3.5922 % ||T1||/||T2|| : 5.1805 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 | | 0.972947 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061965 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.040470 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.053879 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.041662 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053760 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037906 ******************************************************************************* -------------------------- 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 0.4919474232 13.3865703449 2 0.6522670365 17.7490889369 3 0.8028954206 21.8478957714 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.421218432407770 @@ 7 2 -108.260898819177399 @@ 7 3 -108.110270435012254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.2508 % / 0.6665 % ||T1||/||T2|| : 10.3927 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 | | 0.922415 | | 7 1 | 2 3 | 34 | | 0.359077 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.021405 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.023956 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.024296 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8048 % Double Excitation Contribution (+/-): 0.3083 % / 0.8869 % ||T1||/||T2|| : 9.0921 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 | | 0.980660 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.027268 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.028153 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.028188 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.027089 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.029481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.3856 % / 0.8532 % ||T1||/||T2|| : 8.9287 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 | | 0.963903 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023480 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.023756 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.026579 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024616 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026421 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022261 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 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 0.6807442913 18.5239944590 2 0.6903422423 18.7851679905 3 1.0202361387 27.7620375562 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.232421564361090 @@ 8 2 -108.222823613389735 @@ 8 3 -107.892929716907318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9139 % Double Excitation Contribution : 2.0861 % ||T1||/||T2|| : 6.8510 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 | | 0.649865 | | 6 3 | 2 1 | 42 | | 0.254349 | | 7 2 | 1 1 | 25 | | -0.649863 | | 7 2 | 2 1 | 26 | | -0.254349 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006606 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.005838 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008722 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006504 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006375 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006469 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.007300 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.007149 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006664 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011064 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006664 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.005993 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006665 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006375 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006470 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.007300 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011064 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006664 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.005994 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.007150 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006664 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006664 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008722 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006504 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006606 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.005838 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006151 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.013529 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011458 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013530 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011459 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006158 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006159 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007902 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006352 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008505 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011094 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006522 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006202 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.011955 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.011957 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.005840 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.005842 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.012454 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007318 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.012449 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007314 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.007775 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.005867 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.007773 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.005866 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.005794 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006152 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013530 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011460 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.013529 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011459 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006159 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006159 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.011955 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007901 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.005840 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006353 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008504 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011094 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006522 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006202 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.011957 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.005842 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.012449 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007315 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.007775 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.005867 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012455 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007318 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007773 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.005866 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.005795 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006375 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007303 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006470 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020435 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010114 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.012379 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.006664 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006210 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.005893 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.016259 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013832 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007302 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010109 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.012449 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007225 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006212 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015804 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.005958 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.013871 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.006668 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008890 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009741 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025214 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014028 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012485 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.006664 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008403 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007321 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006375 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007303 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006469 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025212 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014030 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012486 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.006664 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008402 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.016255 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013831 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007302 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010110 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.012450 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007225 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006212 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015801 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.005958 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.013873 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006668 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020433 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010115 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012381 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.006664 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006210 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008891 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009740 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.005894 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.005777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6154 % Double Excitation Contribution : 2.3846 % ||T1||/||T2|| : 6.3982 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 | | 0.656576 | | 6 3 | 2 1 | 42 | | 0.234726 | | 7 2 | 1 1 | 25 | | 0.656571 | | 7 2 | 2 1 | 26 | | 0.234725 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007612 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008794 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006813 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010049 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011857 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006257 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.011857 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.006257 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010049 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008793 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006813 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007612 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009355 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009659 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013587 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011502 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.028937 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.016012 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.015570 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.006947 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.018109 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014272 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.009584 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006593 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006269 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012079 | | 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.009907 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.012638 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007277 | | 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | 0.009654 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007731 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013586 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011502 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009355 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009659 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.028937 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.016012 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.015570 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.006948 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.018109 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.014272 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.009584 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006593 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006269 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012079 | | 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.009907 | | 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | 0.009654 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012638 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007277 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007731 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006433 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007566 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006506 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021643 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.012227 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012446 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007143 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.007359 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.017230 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.014355 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007400 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.010340 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.013024 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.007465 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006352 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.016659 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006313 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014476 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006751 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009184 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010116 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.026197 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.014375 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.012992 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.006697 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008523 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007672 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006433 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007566 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006506 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.026196 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014376 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012992 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.006697 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008523 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.017231 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014354 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007400 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010341 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013024 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007465 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006352 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.016659 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006313 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.014476 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006752 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021643 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012227 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012446 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007143 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.009185 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010116 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007360 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.006177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3347 % Double Excitation Contribution : 3.6653 % ||T1||/||T2|| : 5.1267 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 | | 0.950477 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.050387 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.051855 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.051855 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.050388 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047916 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.042099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038290 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 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 0.6489292894 17.6582642192 2 0.6809272434 18.5289728388 3 1.0071518211 27.4059951604 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.264236566242602 @@ 8 2 -108.232238612264652 @@ 8 3 -107.906014034597234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4166 % Double Excitation Contribution (+/-): 0.1565 % / 0.4269 % ||T1||/||T2|| : 13.0540 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 | | 0.639885 | | 6 3 | 2 1 | 42 | | 0.284022 | | 7 2 | 1 1 | 25 | | 0.639878 | | 7 2 | 2 1 | 26 | | 0.284019 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003202 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003764 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003103 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003381 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.003186 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004045 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003381 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008346 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004045 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007628 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003227 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.003186 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003625 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003764 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003103 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003202 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006316 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005552 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004444 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004582 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.003500 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004065 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005245 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003156 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005180 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005812 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006045 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003963 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003493 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003210 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.005550 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003241 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003731 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004444 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004582 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006316 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005552 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005180 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.003500 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004065 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005245 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003156 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.005550 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003240 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003730 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005812 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006045 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003963 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.003493 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003210 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003459 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003392 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003120 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004678 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003444 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003191 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009465 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004787 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005785 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003284 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006795 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.007343 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004688 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006467 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003536 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003441 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004859 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005289 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.005767 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003399 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007225 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006494 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003238 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004246 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003207 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004493 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011727 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005836 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006098 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003655 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003290 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003459 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003392 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003120 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004678 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.003444 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003191 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011726 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005837 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006099 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003655 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006795 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.007343 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004688 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006467 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003536 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003441 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004859 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005289 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005767 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003399 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007225 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.006494 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003238 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008345 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009464 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004787 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007628 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005785 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003284 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003227 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.004246 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003206 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004492 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003625 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2403 % Double Excitation Contribution (+/-): 0.1939 % / 0.5658 % ||T1||/||T2|| : 11.4296 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 | | -0.654159 | | 6 3 | 2 1 | 42 | | -0.256235 | | 7 2 | 1 1 | 25 | | 0.654166 | | 7 2 | 2 1 | 26 | | 0.256237 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003804 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003910 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003601 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003674 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004672 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004495 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003601 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003676 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008691 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004495 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008494 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003583 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004672 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004471 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003910 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003804 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004712 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004809 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004711 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004809 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014259 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008060 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.007848 | | 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.003713 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008562 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.009062 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005124 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007208 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.005124 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004994 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006172 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.004947 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006340 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004051 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003552 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003877 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004945 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004712 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004809 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004712 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004809 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014259 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008060 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.007848 | | 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.003713 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.009062 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007208 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004994 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003877 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.004947 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004945 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006170 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006340 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004051 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003551 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003702 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003601 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004978 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003675 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010389 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005987 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005989 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003548 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003517 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007414 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008181 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004967 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006960 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003675 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003554 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005088 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005682 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006263 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003635 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007952 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006979 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004474 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003647 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004904 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012580 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006164 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006522 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003807 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003686 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.003702 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003601 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004978 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003675 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.012581 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006164 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006521 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003807 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.007412 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.008176 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004967 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.006960 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003676 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.003555 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005089 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.005682 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.006263 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003635 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007948 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006980 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008692 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.010390 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005987 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008494 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005989 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003548 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.003583 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004474 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003648 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004905 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.003518 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004471 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.003486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9103 % Double Excitation Contribution (+/-): 0.2743 % / 0.8154 % ||T1||/||T2|| : 9.5274 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 | | 0.910831 | | 6 3 | 2 1 | 42 | | 0.229512 | | 7 2 | 2 1 | 26 | | 0.229508 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.023551 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.024399 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.024399 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.023551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020877 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 : -108.9131658556497655 Iter. 1: Coupled cluster CCSD energy : -108.9165597216256458 Iter. 2: Coupled cluster CCSD energy : -108.9215739908503338 Iter. 3: Coupled cluster CCSD energy : -108.9216092732208949 Iter. 4: Coupled cluster CCSD energy : -108.9216380496995384 Iter. 5: Coupled cluster CCSD energy : -108.9216482286980323 Iter. 6: Coupled cluster CCSD energy : -108.9216503591554073 Iter. 7: Coupled cluster CCSD energy : -108.9216505400991792 Iter. 8: Coupled cluster CCSD energy : -108.9216505069593666 Iter. 9: Coupled cluster CCSD energy : -108.9216505065460154 CCSD energy converged to within 0.10D-07 is -108.921650506546 Final 2-norm of the CC vector function: 5.44562518D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4845740250 Total RSTAR energy: -108.9131658556 Total CCSD energy: -108.9216505065 +--------------------------------------------+ ! 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 0.6366796944 17.3249357836 2 0.6581531869 17.9092592369 3 0.7283519855 19.8194657169 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.284970812123817 @@ 1 2 -108.263497319677128 @@ 1 3 -108.193298521068954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1191 % Double Excitation Contribution : 4.8809 % ||T1||/||T2|| : 4.4145 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 | | 0.946121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.059052 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.058968 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059199 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.058968 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3909 % Double Excitation Contribution : 4.6091 % ||T1||/||T2|| : 4.5493 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 | | 0.279424 | | 5 5 | 1 2 | 140 | | 0.898893 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.073428 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.049950 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.049077 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.051324 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.049077 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.051324 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8138 % Double Excitation Contribution : 5.1862 % ||T1||/||T2|| : 4.2758 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 | | 0.890492 | | 5 5 | 1 2 | 140 | | -0.321537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071724 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.058028 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.056614 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.058028 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.056614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045546 -------------------------- 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 0.5728833601 15.5889492205 2 0.6407606425 17.4359840297 3 0.7196095299 19.5815713984 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.348767146397293 @@ 1 2 -108.280889864047140 @@ 1 3 -108.202040976678717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0111 % Double Excitation Contribution (+/-): 0.2723 % / 0.7166 % ||T1||/||T2|| : 10.0063 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 | | 0.851996 | | 5 5 | 1 2 | 140 | | 0.472019 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.021253 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.022190 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.021253 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.022190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4783 % Double Excitation Contribution (+/-): 0.3130 % / 1.2087 % ||T1||/||T2|| : 8.0445 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 | | -0.439062 | | 1 1 | 2 3 | 56 | | 0.462740 | | 5 5 | 1 2 | 140 | | 0.749066 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.034142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3000 % Double Excitation Contribution (+/-): 0.3842 % / 1.3158 % ||T1||/||T2|| : 7.6041 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 | | 0.863839 | | 5 5 | 1 2 | 140 | | -0.415585 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.029586 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028042 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.027735 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028042 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.027735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026077 ******************************************************************************* -------------------------- 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 0.5947300508 16.1834279135 2 0.6380278309 17.3616204421 3 0.7761781376 21.1208815185 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.326920455747910 @@ 2 2 -108.283622675690225 @@ 2 3 -108.145472368914270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4713 % Double Excitation Contribution : 5.5287 % ||T1||/||T2|| : 4.1337 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 | | 0.937447 | | 6 5 | 2 2 | 98 | | 0.222089 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.094391 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.069768 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.061586 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.058805 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.048641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194393 Printed all double excitations greater than 0.047026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2328 % Double Excitation Contribution : 4.7672 % ||T1||/||T2|| : 4.4695 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 | | 0.966378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.079615 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.045393 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.056706 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057453 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.057570 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1023 % Double Excitation Contribution : 3.8977 % ||T1||/||T2|| : 4.9655 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 | | 0.963327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.042928 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.053009 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058014 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.043736 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.040835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 ******************************************************************************* -------------------------- 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 0.5074202119 13.8076063424 2 0.6265334302 17.0488418901 3 0.7659381681 20.8422377726 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.414230294626478 @@ 2 2 -108.295117076327102 @@ 2 3 -108.155712338470622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1894 % / 0.9052 % ||T1||/||T2|| : 9.5055 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 | | 0.917941 | | 6 5 | 2 2 | 98 | | 0.363895 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.023599 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.029671 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.028413 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.023793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5958 % Double Excitation Contribution (+/-): 0.3005 % / 1.1037 % ||T1||/||T2|| : 8.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.974208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027459 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029013 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028440 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.028743 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.028684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.2922 % / 0.9366 % ||T1||/||T2|| : 8.9656 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 | | 0.962176 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.022385 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022704 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 ******************************************************************************* -------------------------- 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 0.5947300508 16.1834279135 2 0.6380278309 17.3616204421 3 0.7761781376 21.1208815185 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.326920455747896 @@ 3 2 -108.283622675690552 @@ 3 3 -108.145472368914298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4713 % Double Excitation Contribution : 5.5287 % ||T1||/||T2|| : 4.1337 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 | | 0.937447 | | 7 5 | 2 2 | 98 | | 0.222089 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.048641 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.061586 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.058805 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.094391 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.069768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194393 Printed all double excitations greater than 0.047026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2328 % Double Excitation Contribution : 4.7672 % ||T1||/||T2|| : 4.4695 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 | | 0.966378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.079615 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.045393 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057570 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057520 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.056706 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.057453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1023 % Double Excitation Contribution : 3.8977 % ||T1||/||T2|| : 4.9655 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 | | 0.963327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.042928 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.053009 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.043736 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058014 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.040835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 ******************************************************************************* -------------------------- 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 0.5074202119 13.8076063424 2 0.6265334302 17.0488418901 3 0.7659381681 20.8422377726 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.414230294626478 @@ 3 2 -108.295117076327401 @@ 3 3 -108.155712338470664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1894 % / 0.9052 % ||T1||/||T2|| : 9.5055 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 | | 0.917941 | | 7 5 | 2 2 | 98 | | 0.363895 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.029671 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.028413 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.023599 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.023793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5958 % Double Excitation Contribution (+/-): 0.3005 % / 1.1037 % ||T1||/||T2|| : 8.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.974208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027459 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028743 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028684 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029013 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.028440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.2922 % / 0.9366 % ||T1||/||T2|| : 8.9656 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 | | 0.962176 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.022385 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022704 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 ******************************************************************************* -------------------------- 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 0.7985949511 21.7308740434 2 0.8025961153 21.8397512590 3 0.9940869509 27.0504819587 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.123055555412023 @@ 4 2 -108.119054391241605 @@ 4 3 -107.927563555660655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2508 % Double Excitation Contribution : 3.7492 % ||T1||/||T2|| : 5.0668 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 | | 0.689607 | | 3 2 | 1 1 | 25 | | 0.689607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.039225 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040155 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040155 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2534 % Double Excitation Contribution : 3.7466 % ||T1||/||T2|| : 5.0686 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 | | 0.689938 | | 3 2 | 1 1 | 25 | | -0.689938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.008840 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.008840 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013068 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.013155 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012537 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.011977 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013068 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.013155 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.011976 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.017507 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.018052 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.028100 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.023710 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013068 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.011976 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.013155 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012537 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013068 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.011977 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.013155 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.011503 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.011503 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.011503 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.011503 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.020696 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011954 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.017507 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.028100 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.018052 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.023710 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.020696 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011954 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.009801 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038511 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.016940 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.009801 | | 4 1 1 1 | 6 5 1 3 | 6 59 | 16610 | -0.008168 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.022817 | | 4 1 1 1 | 8 5 1 3 | 8 59 | 16612 | 0.008927 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.032808 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.014277 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.023944 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012953 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.009801 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.034841 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015298 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018980 | | 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | 0.008906 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009320 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.034841 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011774 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020152 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.034841 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011774 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | -0.020152 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.032808 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.014277 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.023944 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012953 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009320 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.034841 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015298 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | -0.018980 | | 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | -0.008906 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038511 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.016940 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.009801 | | 8 2 5 2 | 7 13 1 1 | 61 94 | 19115 | 0.008168 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.022817 | | 8 2 5 2 | 1 13 2 1 | 63 94 | 19117 | -0.008927 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.008249 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009399 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.026978 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.023784 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008622 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.008249 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009399 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.026978 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.023784 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008622 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010370 | | 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | -0.008827 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010370 | | 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | 0.008827 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.008719 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.010192 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.010237 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.010192 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.008719 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.010192 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.010237 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.010192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.007742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2230 % Double Excitation Contribution : 7.7770 % ||T1||/||T2|| : 3.4436 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 | | 0.957846 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.066617 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.061560 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.121217 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.062423 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.062423 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.058681 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.056721 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.058681 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.056721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.192066 Printed all double excitations greater than 0.055774 ******************************************************************************* -------------------------- 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 0.7900390251 21.4980554518 2 0.8036063355 21.8672407476 3 0.9842750529 26.7834866335 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.131611481484612 @@ 4 2 -108.118044171091142 @@ 4 3 -107.937375453619765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8763 % Double Excitation Contribution (+/-): 0.2552 % / 0.8685 % ||T1||/||T2|| : 9.3804 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 | | 0.697045 | | 3 2 | 1 1 | 25 | | 0.697045 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005568 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005941 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006620 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006581 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005890 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004407 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008359 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004306 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008812 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012856 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011132 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006620 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005890 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006581 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005568 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005941 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005932 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.006709 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005932 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007664 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010516 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005704 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004898 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004407 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008359 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.012856 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004306 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008812 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011132 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.007664 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010516 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004898 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005704 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013139 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019986 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.007923 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008476 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005024 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009365 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011629 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004546 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012311 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016779 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005490 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007420 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.008293 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012120 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006529 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016279 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007968 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009574 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004705 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006246 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004757 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.014905 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005131 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.005794 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009357 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009940 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.014905 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005794 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009940 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012311 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016779 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005490 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007420 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008293 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012120 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006529 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006246 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004757 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016279 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007968 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009574 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004705 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013139 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019986 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007923 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008476 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005024 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009365 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011629 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004546 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005131 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009357 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004627 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.013296 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.011641 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004627 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.013296 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011641 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005016 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004329 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005016 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004329 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004777 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.005566 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005255 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.004777 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005566 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.004240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7915 % Double Excitation Contribution (+/-): 0.2647 % / 0.9438 % ||T1||/||T2|| : 9.0415 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 | | 0.699062 | | 3 2 | 1 1 | 25 | | -0.699062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005850 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004503 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004503 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005744 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006110 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005744 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006110 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004860 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.008924 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004478 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009165 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.013824 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.011968 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005744 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006110 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005744 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006110 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.004825 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005616 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.004964 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005616 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.008206 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010984 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006018 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004929 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004860 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008924 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013824 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004478 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009165 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011968 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008206 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010984 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004929 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006018 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005035 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013036 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020194 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007713 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008378 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005035 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009353 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011623 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.004555 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.012191 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016832 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005445 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007434 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008234 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012181 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006588 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005035 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018914 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008141 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009816 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004757 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006356 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004751 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.016191 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005313 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005630 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010524 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010052 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016191 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005630 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010052 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012191 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016832 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005445 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007434 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008234 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012181 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006588 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006356 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004751 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018914 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008141 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009816 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004757 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013036 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020194 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007713 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008378 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005035 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009353 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011623 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004555 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005313 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010524 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004553 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.013217 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.011943 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004553 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.013217 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011943 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005034 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004464 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005034 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004464 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.005527 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.005911 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.006660 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005527 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005911 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.004397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5987 % Double Excitation Contribution (+/-): 0.2555 % / 1.1458 % ||T1||/||T2|| : 8.3881 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 | | 0.985782 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.024046 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029773 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.029171 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029773 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.029171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023676 ******************************************************************************* -------------------------- 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 0.6154956839 16.7484895338 2 0.6461559511 17.5827978436 3 0.7428888076 20.2150327682 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.306154822658698 @@ 5 2 -108.275494555495953 @@ 5 3 -108.178761698969438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3329 % Double Excitation Contribution : 4.6671 % ||T1||/||T2|| : 4.5196 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 | | 0.582714 | | 5 1 | 1 3 | 57 | | 0.734186 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.068692 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059941 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.057662 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.063983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3706 % Double Excitation Contribution : 5.6294 % ||T1||/||T2|| : 4.0944 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 | | 0.719093 | | 1 5 | 2 2 | 145 | | -0.259803 | | 5 1 | 1 3 | 57 | | -0.577233 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.051515 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.053071 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.051515 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.053071 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.074665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194289 Printed all double excitations greater than 0.047453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7403 % Double Excitation Contribution : 5.2597 % ||T1||/||T2|| : 4.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.920286 | | 5 1 | 1 3 | 57 | | -0.209192 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.060548 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.058206 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.060548 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.058206 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.067548 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048934 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045868 ******************************************************************************* -------------------------- 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 0.5748852908 15.6434245257 2 0.6127331259 16.6733165074 3 0.6422147855 17.4755532732 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.346765215705588 @@ 5 2 -108.308917380631883 @@ 5 3 -108.279435721060807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.1712 % / 0.6792 % ||T1||/||T2|| : 10.7973 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 | | 0.652481 | | 5 1 | 1 3 | 57 | | 0.634451 | | 6 2 | 1 1 | 85 | | 0.201323 | | 7 3 | 1 1 | 101 | | 0.201323 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004219 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013950 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.003940 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012061 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003796 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.012787 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007518 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005331 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.008235 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.012787 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.008235 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.009949 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007803 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006793 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009223 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008695 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004426 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005786 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004412 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007114 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005075 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.011003 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.014740 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005886 | | 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004153 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004762 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.005979 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008257 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012617 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006394 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.016123 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.005860 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004627 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004762 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.011003 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.005979 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.014740 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005886 | | 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004153 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008257 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012617 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006394 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.016123 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.005860 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004627 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011756 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.007888 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.007461 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005516 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009118 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005073 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.003807 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.005856 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.006902 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004335 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.008184 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.009576 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011756 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.007888 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004049 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006254 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004145 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006196 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004362 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.010670 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.008239 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005839 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009135 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.006304 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.008137 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.011856 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004324 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.006877 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.007197 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.004852 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007625 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004852 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004428 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004428 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004362 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.010670 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.008239 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.011856 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004324 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.006877 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005839 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009135 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.006304 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.008137 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.007197 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.004852 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004428 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007625 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004852 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.003689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2440 % Double Excitation Contribution (+/-): 0.1805 % / 0.5756 % ||T1||/||T2|| : 11.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.333626 | | 6 2 | 1 1 | 85 | | -0.584681 | | 6 2 | 2 1 | 86 | | -0.278314 | | 7 3 | 1 1 | 101 | | -0.584681 | | 7 3 | 2 1 | 102 | | -0.278314 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.009181 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.006778 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004670 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.004670 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.006119 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004200 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004355 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005311 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004399 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004180 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007293 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007564 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006048 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.014417 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006216 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004244 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005561 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003700 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004645 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.007961 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005305 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005478 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004710 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004866 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004368 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010058 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003689 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003700 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.014417 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.006216 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004244 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005561 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004645 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.007961 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005305 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005478 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004710 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.004866 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004368 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003689 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006778 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007564 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006941 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006048 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004362 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010058 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007293 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003503 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006545 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005744 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006545 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005743 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003963 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003963 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.006681 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.004491 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.005568 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004008 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005645 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006574 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006682 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006171 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.005568 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009992 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.006692 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009543 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007239 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004597 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005117 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005874 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004950 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006654 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004909 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003930 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004530 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003740 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.004956 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006652 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004908 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004532 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003741 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006545 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005743 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006545 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005744 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003963 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003963 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004491 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004008 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005645 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.006681 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006574 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006682 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.005568 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006171 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.005568 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006652 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004908 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004532 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003741 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.007239 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004597 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.004957 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009992 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.006692 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009543 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005117 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005874 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004950 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006654 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004909 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003930 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004530 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003740 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006778 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006941 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004362 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.003478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3334 % Double Excitation Contribution (+/-): 0.3372 % / 1.3294 % ||T1||/||T2|| : 7.6814 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 | | 0.706449 | | 1 5 | 2 2 | 145 | | -0.312369 | | 5 1 | 1 3 | 57 | | -0.600810 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.028257 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.025895 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.028257 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.025895 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025819 ******************************************************************************* -------------------------- 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 0.5409658263 14.7204289452 2 0.6569137961 17.8755336975 3 0.8088499549 22.0099268907 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.380684680199394 @@ 6 2 -108.264736710482381 @@ 6 3 -108.112800551656733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0926 % Double Excitation Contribution : 4.9074 % ||T1||/||T2|| : 4.4020 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 | | 0.922284 | | 6 1 | 2 3 | 34 | | 0.284073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054381 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.052946 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.064182 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.084217 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.045733 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.048259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1689 % Double Excitation Contribution : 4.8311 % ||T1||/||T2|| : 4.4384 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 | | 0.962101 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.058190 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.059036 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.058050 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.058573 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.051761 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046720 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.063056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8490 % Double Excitation Contribution : 4.1510 % ||T1||/||T2|| : 4.8053 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 | | 0.968981 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041403 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052417 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.044612 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.063775 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.044969 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.053282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040748 ******************************************************************************* -------------------------- 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 0.4903745456 13.3437701669 2 0.6506489065 17.7050573807 3 0.8019584358 21.8223991158 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.431275960955389 @@ 6 2 -108.271001600042439 @@ 6 3 -108.119692070790904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9291 % Double Excitation Contribution (+/-): 0.2144 % / 0.8565 % ||T1||/||T2|| : 9.6113 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 | | 0.918941 | | 6 1 | 2 3 | 34 | | 0.364880 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028844 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.027713 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.022541 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6011 % Double Excitation Contribution (+/-): 0.2226 % / 1.1763 % ||T1||/||T2|| : 8.3954 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 | | 0.977976 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.029375 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029680 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029988 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.029533 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6892 % Double Excitation Contribution (+/-): 0.3138 % / 0.9970 % ||T1||/||T2|| : 8.6770 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 | | 0.965849 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024664 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026257 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023642 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.027406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022898 ******************************************************************************* -------------------------- 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 0.5409658263 14.7204289452 2 0.6569137961 17.8755336975 3 0.8088499549 22.0099268907 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.380684680199394 @@ 7 2 -108.264736710482680 @@ 7 3 -108.112800551656619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0926 % Double Excitation Contribution : 4.9074 % ||T1||/||T2|| : 4.4020 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 | | 0.922284 | | 7 1 | 2 3 | 34 | | 0.284073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.084217 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.045733 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.064182 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.052946 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054381 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.048259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1689 % Double Excitation Contribution : 4.8311 % ||T1||/||T2|| : 4.4384 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 | | 0.962101 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.058573 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.058050 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.059036 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.058190 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.051761 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046720 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.063056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8490 % Double Excitation Contribution : 4.1510 % ||T1||/||T2|| : 4.8053 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 | | 0.968981 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041403 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.063775 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.044969 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.053282 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.044612 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040748 ******************************************************************************* -------------------------- 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 0.4903745456 13.3437701669 2 0.6506489065 17.7050573807 3 0.8019584358 21.8223991158 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.431275960955389 @@ 7 2 -108.271001600042737 @@ 7 3 -108.119692070790919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9291 % Double Excitation Contribution (+/-): 0.2144 % / 0.8565 % ||T1||/||T2|| : 9.6113 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 | | 0.918941 | | 7 1 | 2 3 | 34 | | 0.364880 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.022541 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.027713 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028844 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6011 % Double Excitation Contribution (+/-): 0.2226 % / 1.1763 % ||T1||/||T2|| : 8.3954 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 | | 0.977976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.029533 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029988 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029680 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.029375 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6892 % Double Excitation Contribution (+/-): 0.3138 % / 0.9970 % ||T1||/||T2|| : 8.6770 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 | | 0.965849 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024664 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023642 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.027406 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022898 ******************************************************************************* -------------------------- 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 0.6765716490 18.4104510858 2 0.6833642366 18.5952867961 3 1.0146803559 27.6108570146 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.245078857573588 @@ 8 2 -108.238286269995527 @@ 8 3 -107.906970150651091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4344 % Double Excitation Contribution : 2.5656 % ||T1||/||T2|| : 6.1626 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 | | 0.646558 | | 6 3 | 2 1 | 42 | | 0.257895 | | 7 2 | 1 1 | 25 | | -0.646558 | | 7 2 | 2 1 | 26 | | -0.257895 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006509 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009225 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006724 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.007756 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008126 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011056 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008787 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011595 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008787 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006641 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009330 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007073 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.007756 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008126 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011056 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011595 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008787 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.006641 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008787 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009330 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007073 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009225 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006724 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006509 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006596 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014310 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012826 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014310 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012827 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007727 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007727 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.011223 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010846 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008481 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013352 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006689 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015552 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015553 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009078 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009079 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014971 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009728 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014967 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009725 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009713 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007125 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.009709 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007122 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008060 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007090 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006596 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014310 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012827 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014310 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012826 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007727 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007727 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015552 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.011223 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009078 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010846 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008481 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013352 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006689 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015553 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009079 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014967 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009725 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009713 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007125 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014971 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009728 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.009709 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007122 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008060 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007090 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007756 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008127 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.016800 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010251 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.010018 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008787 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007166 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.015579 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014425 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011057 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.011011 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.012652 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007267 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006662 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.016264 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.015162 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009333 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010071 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007071 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009806 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.023396 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015613 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.010438 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008787 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010295 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006534 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007756 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008127 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.023396 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015613 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010438 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008787 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010295 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.015579 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014425 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011057 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.011011 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.012652 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007267 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006662 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.016264 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.015162 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009333 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.016800 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010251 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010018 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008787 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007166 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010071 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007071 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009806 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.006407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5244 % Double Excitation Contribution : 3.4756 % ||T1||/||T2|| : 5.2700 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 | | 0.650702 | | 6 3 | 2 1 | 42 | | 0.239232 | | 7 2 | 1 1 | 25 | | 0.650702 | | 7 2 | 2 1 | 26 | | 0.239232 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049998 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7177 % Double Excitation Contribution : 5.2823 % ||T1||/||T2|| : 4.2345 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 | | 0.944377 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.055875 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.057789 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.057789 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.055875 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.049541 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.053184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045967 ******************************************************************************* -------------------------- 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 0.6440686261 17.5259988427 2 0.6729283813 18.3113127301 3 0.9989388366 27.1825084836 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.277581880436244 @@ 8 2 -108.248722125218379 @@ 8 3 -107.922711669995039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3239 % Double Excitation Contribution (+/-): 0.1374 % / 0.5387 % ||T1||/||T2|| : 12.1204 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 | | 0.637696 | | 6 3 | 2 1 | 42 | | 0.288089 | | 7 2 | 1 1 | 25 | | 0.637696 | | 7 2 | 2 1 | 26 | | 0.288089 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003377 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003823 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003566 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.003915 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006547 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.003915 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006409 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003388 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003823 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003566 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003377 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003295 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007087 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006414 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004341 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005063 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004119 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.003472 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005427 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004141 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004385 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006526 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007356 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004421 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003376 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005057 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004524 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004442 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.005727 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005394 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004308 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003315 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004009 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007028 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004589 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004733 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003592 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003672 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003295 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004341 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005063 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007087 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006414 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004119 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.003472 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007356 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005427 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004421 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004141 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004385 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006526 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003376 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007028 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004589 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004733 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003592 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005057 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004524 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004442 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005727 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005394 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004308 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.003315 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004009 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003672 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003958 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004126 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004030 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008014 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004923 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004808 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004447 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003462 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006153 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.007048 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004134 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006810 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005458 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005312 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.004997 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.005891 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003491 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007484 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007156 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004694 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004875 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003510 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004794 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011503 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006453 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005544 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004375 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003958 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004126 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004030 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011503 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006453 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005544 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004375 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006153 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.007048 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004134 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006810 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005458 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005312 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.004997 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005891 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003491 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007484 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007156 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004694 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006547 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008014 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004923 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006409 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004808 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004447 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003462 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.004875 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003510 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004794 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9512 % Double Excitation Contribution (+/-): 0.1691 % / 0.8797 % ||T1||/||T2|| : 9.7132 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 | | -0.650492 | | 6 3 | 2 1 | 42 | | -0.262415 | | 7 2 | 1 1 | 25 | | 0.650492 | | 7 2 | 2 1 | 26 | | 0.262415 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025512 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9478 % Double Excitation Contribution (+/-): 0.2085 % / 1.8436 % ||T1||/||T2|| : 6.9086 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 | | 0.940083 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.030446 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.030446 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.045388 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.029329 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.045388 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.029329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028651 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 : -108.9216505065460154 Iter. 1: Coupled cluster CC3 energy : -108.9342525365249799 Iter. 2: Coupled cluster CC3 energy : -108.9341736865546295 Iter. 3: Coupled cluster CC3 energy : -108.9344266643611121 Iter. 4: Coupled cluster CC3 energy : -108.9344268644149452 Iter. 5: Coupled cluster CC3 energy : -108.9344254549339723 Iter. 6: Coupled cluster CC3 energy : -108.9344256369547992 Iter. 7: Coupled cluster CC3 energy : -108.9344257466943162 Iter. 8: Coupled cluster CC3 energy : -108.9344257368331057 CC3 energy converged to within 0.10D-07 is -108.934425736833 Final 2-norm of the CC vector function: 7.65624115D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4845740250 Total RSTAR energy: -108.9216505065 Total CC3 energy: -108.9344257368 +--------------------------------------------+ ! 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= 0.728352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6329563500 17.2236184290 2 0.6561492630 17.8547296956 3 0.7249467115 19.7268034997 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.301469386797436 @@ 1 2 -108.278276473796041 @@ 1 3 -108.209479025283386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6555 % Double Excitation Contribution : 6.3445 % ||T1||/||T2|| : 3.8421 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 | | 0.939276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072901 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.070169 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066828 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.070169 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193552 Printed all double excitations greater than 0.050377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2257 % Double Excitation Contribution : 5.7743 % ||T1||/||T2|| : 4.0396 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 | | 0.282935 | | 5 5 | 1 2 | 140 | | 0.894491 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.085091 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057702 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059154 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058547 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059154 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058547 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.194140 Printed all double excitations greater than 0.048060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2260 % Double Excitation Contribution : 6.7740 % ||T1||/||T2|| : 3.7097 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 | | 0.883433 | | 5 5 | 1 2 | 140 | | -0.319824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086758 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068403 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.063568 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068403 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.063568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.052054 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= 0.724947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632952 17.223495 2 0.656147 17.854658 3 0.724944 19.726725 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.209481892552816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6554 % Double Excitation Contribution : 6.3446 % ||T1||/||T2|| : 3.8421 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 | | 0.939276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072901 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.070169 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066828 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.070169 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2257 % Double Excitation Contribution : 5.7743 % ||T1||/||T2|| : 4.0396 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 | | 0.282916 | | 5 5 | 1 2 | 140 | | 0.894489 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.085093 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057702 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059153 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058546 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059153 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058546 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.194140 Printed all double excitations greater than 0.048059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2260 % Double Excitation Contribution : 6.7740 % ||T1||/||T2|| : 3.7098 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 | | 0.883439 | | 5 5 | 1 2 | 140 | | -0.319808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086759 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068403 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.063569 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068403 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.063569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.052054 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= 0.656147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632986 17.224427 2 0.656157 17.854933 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.278269013105358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6938 % Double Excitation Contribution : 6.3062 % ||T1||/||T2|| : 3.8545 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 | | 0.939542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072471 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.069887 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066676 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.069887 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2566 % Double Excitation Contribution : 5.7434 % ||T1||/||T2|| : 4.0511 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 | | 0.282896 | | 5 5 | 1 2 | 140 | | 0.894658 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.084720 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057464 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.058899 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058401 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.058899 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058401 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194172 Printed all double excitations greater than 0.047931 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632996 17.224705 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.301429471134483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7055 % Double Excitation Contribution : 6.2945 % ||T1||/||T2|| : 3.8584 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 | | 0.939604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072339 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.069801 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066629 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.069801 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193603 Printed all double excitations greater than 0.050178 -------------------------- 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= 0.719610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708561915 15.5337871557 2 0.6388328896 17.3835272061 3 0.7165275512 19.4977064933 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.363569545326314 @@ 1 2 -108.295592847186811 @@ 1 3 -108.217898185612171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7577 % Double Excitation Contribution (+/-): 0.3568 % / 0.8854 % ||T1||/||T2|| : 8.9162 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 | | 0.855048 | | 5 5 | 1 2 | 140 | | 0.464491 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024861 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024827 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024861 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0106 % Double Excitation Contribution (+/-): 0.4114 % / 1.5780 % ||T1||/||T2|| : 7.0190 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 | | -0.422059 | | 1 1 | 2 3 | 56 | | 0.460357 | | 5 5 | 1 2 | 140 | | 0.757164 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.042050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.5132 % / 1.7523 % ||T1||/||T2|| : 6.5681 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 | | 0.863724 | | 5 5 | 1 2 | 140 | | -0.412217 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035170 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.033205 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.031265 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.033205 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.031265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 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= 0.716528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570852 15.533676 2 0.638824 17.383289 3 0.716518 19.497434 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.217908215168308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7577 % Double Excitation Contribution (+/-): 0.3568 % / 0.8855 % ||T1||/||T2|| : 8.9161 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 | | 0.855060 | | 5 5 | 1 2 | 140 | | 0.464470 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024862 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024828 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024862 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0106 % Double Excitation Contribution (+/-): 0.4114 % / 1.5780 % ||T1||/||T2|| : 7.0190 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 | | -0.422045 | | 1 1 | 2 3 | 56 | | 0.460332 | | 5 5 | 1 2 | 140 | | 0.757187 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.042051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.5132 % / 1.7523 % ||T1||/||T2|| : 6.5681 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 | | 0.863741 | | 5 5 | 1 2 | 140 | | -0.412189 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035170 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.033206 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.031265 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.033206 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.031265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 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= 0.638824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570866 15.534061 2 0.638836 17.383602 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.295590086047710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7639 % Double Excitation Contribution (+/-): 0.3545 % / 0.8816 % ||T1||/||T2|| : 8.9388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.855062 | | 5 5 | 1 2 | 140 | | 0.464540 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024778 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024781 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024778 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0240 % Double Excitation Contribution (+/-): 0.4085 % / 1.5675 % ||T1||/||T2|| : 7.0433 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 | | -0.422368 | | 1 1 | 2 3 | 56 | | 0.460287 | | 5 5 | 1 2 | 140 | | 0.757128 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.041783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028114 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570878 15.534392 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.363547303402257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7690 % Double Excitation Contribution (+/-): 0.3526 % / 0.8784 % ||T1||/||T2|| : 8.9575 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 | | 0.855104 | | 5 5 | 1 2 | 140 | | 0.464517 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024710 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024744 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024710 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022190 ******************************************************************************* -------------------------- 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= 0.776178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929510530 16.1350189218 2 0.6352568642 17.2862186030 3 0.7703441660 20.9621310742 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.341474683798054 @@ 2 2 -108.299168872662648 @@ 2 3 -108.164081570858869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9514 % Double Excitation Contribution : 7.0486 % ||T1||/||T2|| : 3.6314 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 | | 0.929374 | | 6 5 | 2 2 | 98 | | 0.220508 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053829 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.112291 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079326 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.074089 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.067147 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053816 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8570 % Double Excitation Contribution : 6.1430 % ||T1||/||T2|| : 3.9088 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 | | 0.959134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096599 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053936 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066521 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064279 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.068028 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193760 Printed all double excitations greater than 0.049570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0055 % Double Excitation Contribution : 4.9945 % ||T1||/||T2|| : 4.3614 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 | | 0.958343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051309 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.062890 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067973 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.052800 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048761 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044697 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= 0.770344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592952 16.135043 2 0.635259 17.286271 3 0.770348 20.962225 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.164078113300945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9514 % Double Excitation Contribution : 7.0486 % ||T1||/||T2|| : 3.6314 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 | | 0.929374 | | 6 5 | 2 2 | 98 | | 0.220509 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053828 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.112291 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079326 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.074089 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.067147 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053815 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8599 % Double Excitation Contribution : 6.1401 % ||T1||/||T2|| : 3.9098 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 | | 0.959148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096565 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053920 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066506 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064268 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.068010 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0055 % Double Excitation Contribution : 4.9945 % ||T1||/||T2|| : 4.3614 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 | | 0.958342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051309 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.062890 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067973 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.052800 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048761 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044697 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= 0.635259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593031 16.137187 2 0.635294 17.287227 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.299131803902725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0160 % Double Excitation Contribution : 6.9840 % ||T1||/||T2|| : 3.6494 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 | | 0.929737 | | 6 5 | 2 2 | 98 | | 0.220395 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053310 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.111534 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079014 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073537 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.066858 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053397 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9264 % Double Excitation Contribution : 6.0736 % ||T1||/||T2|| : 3.9325 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 | | 0.959463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.095631 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053437 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066078 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064028 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.067545 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049289 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593054 16.137819 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.341371765132195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0335 % Double Excitation Contribution : 6.9665 % ||T1||/||T2|| : 3.6544 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 | | 0.929838 | | 6 5 | 2 2 | 98 | | 0.220360 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053163 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.111337 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.078930 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073391 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.066779 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053275 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052788 ******************************************************************************* -------------------------- 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= 0.765938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5071030062 13.7989747344 2 0.6244784445 16.9929228852 3 0.7608594952 20.7040400539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.427322730680558 @@ 2 2 -108.309947292292122 @@ 2 3 -108.173566241626276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6465 % Double Excitation Contribution (+/-): 0.2310 % / 1.1225 % ||T1||/||T2|| : 8.5372 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 | | 0.916636 | | 6 5 | 2 2 | 98 | | 0.364194 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026206 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035408 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032389 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1892 % Double Excitation Contribution (+/-): 0.3924 % / 1.4184 % ||T1||/||T2|| : 7.3638 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 | | 0.972110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033971 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031797 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033851 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.3873 % / 1.2113 % ||T1||/||T2|| : 7.8458 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 | | 0.961443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.025890 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.027432 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026880 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026665 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025287 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= 0.760859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507098 13.798845 2 0.624466 16.992591 3 0.760854 20.703902 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.173571324483206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6465 % Double Excitation Contribution (+/-): 0.2310 % / 1.1225 % ||T1||/||T2|| : 8.5372 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 | | 0.916636 | | 6 5 | 2 2 | 98 | | 0.364193 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026206 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035408 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032389 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1892 % Double Excitation Contribution (+/-): 0.3924 % / 1.4184 % ||T1||/||T2|| : 7.3637 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 | | 0.972111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033971 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031797 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033851 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.3873 % / 1.2113 % ||T1||/||T2|| : 7.8458 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 | | 0.961444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.025890 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.027432 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026880 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026665 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025287 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= 0.624466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507164 13.800624 2 0.624487 16.993160 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.309938594572955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6569 % Double Excitation Contribution (+/-): 0.2294 % / 1.1137 % ||T1||/||T2|| : 8.5705 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 | | 0.916736 | | 6 5 | 2 2 | 98 | | 0.364042 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026113 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035178 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032265 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2088 % Double Excitation Contribution (+/-): 0.3880 % / 1.4032 % ||T1||/||T2|| : 7.4047 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 | | 0.972208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033191 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027297 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033748 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031677 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033620 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026767 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507210 13.801883 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.427215868504661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.2282 % / 1.1072 % ||T1||/||T2|| : 8.5955 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 | | 0.916821 | | 6 5 | 2 2 | 98 | | 0.363926 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026046 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035012 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032171 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023112 ******************************************************************************* -------------------------- 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= 0.776178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929510530 16.1350189218 2 0.6352568642 17.2862186029 3 0.7703441660 20.9621310742 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.341474683798097 @@ 3 2 -108.299168872663316 @@ 3 3 -108.164081570858826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9514 % Double Excitation Contribution : 7.0486 % ||T1||/||T2|| : 3.6314 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 | | 0.929374 | | 7 5 | 2 2 | 98 | | 0.220508 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053829 | | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056422 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074089 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.067147 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.112291 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079326 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8570 % Double Excitation Contribution : 6.1430 % ||T1||/||T2|| : 3.9088 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 | | 0.959134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096599 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053936 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.068028 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064719 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066521 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193760 Printed all double excitations greater than 0.049570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0055 % Double Excitation Contribution : 4.9945 % ||T1||/||T2|| : 4.3614 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 | | 0.958343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051309 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.062890 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.052800 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067973 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048761 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044697 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= 0.770344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592952 16.135043 2 0.635259 17.286271 3 0.770348 20.962225 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.164078113300917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9514 % Double Excitation Contribution : 7.0486 % ||T1||/||T2|| : 3.6314 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 | | 0.929374 | | 7 5 | 2 2 | 98 | | 0.220509 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053828 | | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056422 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074089 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.067147 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.112291 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079326 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8599 % Double Excitation Contribution : 6.1401 % ||T1||/||T2|| : 3.9098 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 | | 0.959148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096565 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053920 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.068010 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064708 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066506 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0055 % Double Excitation Contribution : 4.9945 % ||T1||/||T2|| : 4.3614 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 | | 0.958342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051309 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.062890 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.052800 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067973 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048761 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044697 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= 0.635259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593031 16.137187 2 0.635294 17.287227 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.299131803903393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0160 % Double Excitation Contribution : 6.9840 % ||T1||/||T2|| : 3.6494 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 | | 0.929737 | | 7 5 | 2 2 | 98 | | 0.220395 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053310 | | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056176 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073537 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.066858 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.111534 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079014 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9264 % Double Excitation Contribution : 6.0736 % ||T1||/||T2|| : 3.9325 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 | | 0.959463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.095631 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053437 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.067545 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064452 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066078 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049289 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593054 16.137819 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.341371765132223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0335 % Double Excitation Contribution : 6.9665 % ||T1||/||T2|| : 3.6544 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 | | 0.929838 | | 7 5 | 2 2 | 98 | | 0.220360 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053163 | | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056121 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073391 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.066779 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.111337 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.078930 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052788 ******************************************************************************* -------------------------- 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= 0.765938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5071030062 13.7989747344 2 0.6244784445 16.9929228852 3 0.7608594952 20.7040400539 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.427322730680586 @@ 3 2 -108.309947292292748 @@ 3 3 -108.173566241626261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6465 % Double Excitation Contribution (+/-): 0.2310 % / 1.1225 % ||T1||/||T2|| : 8.5372 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 | | 0.916636 | | 7 5 | 2 2 | 98 | | 0.364194 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035408 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032389 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026206 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1892 % Double Excitation Contribution (+/-): 0.3924 % / 1.4184 % ||T1||/||T2|| : 7.3638 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 | | 0.972110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033851 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032213 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033971 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.3873 % / 1.2113 % ||T1||/||T2|| : 7.8458 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 | | 0.961443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.025890 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.027432 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026665 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026880 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025287 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= 0.760859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507098 13.798845 2 0.624466 16.992591 3 0.760854 20.703902 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.173571324483177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6465 % Double Excitation Contribution (+/-): 0.2310 % / 1.1225 % ||T1||/||T2|| : 8.5372 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 | | 0.916636 | | 7 5 | 2 2 | 98 | | 0.364193 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035408 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032389 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026206 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1892 % Double Excitation Contribution (+/-): 0.3924 % / 1.4184 % ||T1||/||T2|| : 7.3637 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 | | 0.972111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033851 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032213 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033971 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.3873 % / 1.2113 % ||T1||/||T2|| : 7.8458 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 | | 0.961444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.025890 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.027432 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026665 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026880 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025287 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= 0.624466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507164 13.800624 2 0.624487 16.993160 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.309938594573552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6569 % Double Excitation Contribution (+/-): 0.2294 % / 1.1137 % ||T1||/||T2|| : 8.5705 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 | | 0.916736 | | 7 5 | 2 2 | 98 | | 0.364042 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035178 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032265 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026113 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2088 % Double Excitation Contribution (+/-): 0.3880 % / 1.4032 % ||T1||/||T2|| : 7.4047 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 | | 0.972208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033191 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027297 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033620 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032086 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033748 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026767 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507210 13.801883 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.427215868504689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.2282 % / 1.1072 % ||T1||/||T2|| : 8.5955 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 | | 0.916821 | | 7 5 | 2 2 | 98 | | 0.363926 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035012 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032171 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026046 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023112 ******************************************************************************* -------------------------- 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= 0.994087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7930772999 21.5807311147 2 0.7970027428 21.6875478509 3 0.9811455723 26.6983291333 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.141348436972109 @@ 4 2 -108.137422994028313 @@ 4 3 -107.953280164551600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1676 % Double Excitation Contribution : 4.8324 % ||T1||/||T2|| : 4.4377 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 | | 0.685786 | | 3 2 | 1 1 | 25 | | 0.685786 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.047639 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046687 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044717 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044717 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046687 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.047639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1107 % Double Excitation Contribution : 4.8893 % ||T1||/||T2|| : 4.4105 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 | | 0.685853 | | 3 2 | 1 1 | 25 | | -0.685853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046861 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6205 % Double Excitation Contribution : 31.3795 % ||T1||/||T2|| : 1.4788 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 | | 0.826641 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.241992 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.354257 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.163267 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.163267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.165675 Printed all double excitations greater than 0.112035 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= 0.981146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793097 21.581257 2 0.797023 21.688095 3 0.981239 26.700882 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.953186336605029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1726 % Double Excitation Contribution : 4.8274 % ||T1||/||T2|| : 4.4402 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 | | 0.685804 | | 3 2 | 1 1 | 25 | | 0.685804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.047597 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046653 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044682 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044682 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046653 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.047597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1159 % Double Excitation Contribution : 4.8841 % ||T1||/||T2|| : 4.4130 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 | | 0.685872 | | 3 2 | 1 1 | 25 | | -0.685872 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046819 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8584 % Double Excitation Contribution : 31.1416 % ||T1||/||T2|| : 1.4870 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 | | 0.828073 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.240749 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.352575 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.162609 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.162609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.165962 Printed all double excitations greater than 0.111609 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= 0.797023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793342 21.587933 2 0.797270 21.694825 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= 0.797270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793342 21.587929 2 0.797270 21.694821 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 -108.137155720254725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2472 % Double Excitation Contribution : 4.7528 % ||T1||/||T2|| : 4.4766 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 | | 0.686070 | | 3 2 | 1 1 | 25 | | 0.686070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.046946 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046198 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044227 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044227 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046198 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1945 % Double Excitation Contribution : 4.8055 % ||T1||/||T2|| : 4.4508 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 | | 0.686156 | | 3 2 | 1 1 | 25 | | -0.686156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046179 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043843 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793344 21.587989 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.141081723681140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2472 % Double Excitation Contribution : 4.7528 % ||T1||/||T2|| : 4.4766 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 | | 0.686070 | | 3 2 | 1 1 | 25 | | 0.686070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.046946 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046198 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044227 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044227 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046198 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043602 ******************************************************************************* -------------------------- 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= 0.984275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7850551807 21.3624381482 2 0.7981806987 21.7196016610 3 0.9821399548 26.7253876573 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.149370556125930 @@ 4 2 -108.136245038143883 @@ 4 3 -107.952285782060230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5180 % Double Excitation Contribution (+/-): 0.3411 % / 1.1409 % ||T1||/||T2|| : 8.1533 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 | | 0.695959 | | 3 2 | 1 1 | 25 | | 0.695959 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006139 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006103 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007245 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006814 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006485 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004972 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009084 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009420 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015769 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.013083 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007245 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006485 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006814 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006139 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006103 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006808 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007821 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006808 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009782 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013018 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006960 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006081 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004972 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009084 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015769 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009420 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013083 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009782 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013018 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.006081 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006960 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016300 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024328 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010095 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010531 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005627 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010357 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012736 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004886 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015299 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.020131 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006419 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008372 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009301 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013371 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006870 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019788 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008593 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010537 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005078 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018130 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005666 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006286 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010507 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.011020 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018130 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006286 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011020 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015299 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020131 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006419 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008372 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009301 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013371 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006870 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006746 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005078 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019788 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008593 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010537 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016300 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024328 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010095 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010531 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005627 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010357 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012736 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004886 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005666 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010507 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004898 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016602 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013937 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004898 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016602 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013937 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005341 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005341 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005518 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006430 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005862 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005518 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006430 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.004870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.3559 % / 1.2417 % ||T1||/||T2|| : 7.8482 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 | | 0.697704 | | 3 2 | 1 1 | 25 | | -0.697704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006147 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006307 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006253 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006308 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006252 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005440 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009679 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009802 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017061 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.014084 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006308 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006252 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006307 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006253 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005781 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006058 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005597 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006058 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010473 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013718 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005109 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007372 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006170 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005440 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009679 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017061 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009802 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.014084 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010473 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013718 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006170 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005109 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007372 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005683 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016342 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024641 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009945 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010517 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005683 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010386 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012756 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015287 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020276 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006404 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008395 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009280 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013463 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006930 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005683 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022302 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008792 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010820 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006860 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005073 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019612 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005863 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006118 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011824 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011149 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019612 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006118 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011149 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015287 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020276 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006404 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008395 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009280 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013463 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006930 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006860 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005073 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022302 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008792 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010820 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016342 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024641 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009945 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010517 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005683 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010386 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012756 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005863 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011824 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016809 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014450 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016809 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014450 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005420 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005420 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006391 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006807 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007389 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006391 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006807 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.005056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2057 % Double Excitation Contribution (+/-): 0.3393 % / 1.4550 % ||T1||/||T2|| : 7.3981 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 | | 0.983976 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029170 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.034506 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.032411 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.034506 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.032411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.982140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.785053 21.362376 2 0.798178 21.719538 3 0.982136 26.725286 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.952289509913328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5180 % Double Excitation Contribution (+/-): 0.3411 % / 1.1409 % ||T1||/||T2|| : 8.1533 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 | | 0.695959 | | 3 2 | 1 1 | 25 | | 0.695959 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006139 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006103 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007245 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006814 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006485 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004972 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009084 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009420 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015769 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.013083 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007245 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006485 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006814 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006139 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006103 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006808 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007821 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006808 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009782 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013018 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006960 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006081 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004972 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009084 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015769 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009420 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013083 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009782 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013018 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.006081 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006960 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016300 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024328 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010095 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010531 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005627 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010357 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012736 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004886 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015299 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.020131 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006419 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008372 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009301 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013371 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006870 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019788 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008593 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010537 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005078 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018130 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005666 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006286 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010507 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.011020 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018130 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006286 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011020 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015299 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020131 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006419 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008372 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009301 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013371 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006870 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006746 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005078 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019788 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008593 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010537 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016300 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024328 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010095 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010531 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005627 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010357 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012736 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004886 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005666 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010507 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004898 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016602 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013937 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004898 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016602 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013937 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005341 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005341 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005518 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006430 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005862 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005518 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006430 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.004870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.3559 % / 1.2417 % ||T1||/||T2|| : 7.8482 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 | | 0.697704 | | 3 2 | 1 1 | 25 | | -0.697704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006147 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006307 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006253 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006308 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006252 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005440 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009679 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009802 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017061 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.014084 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006308 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006252 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006307 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006253 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005781 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006058 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005597 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006058 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010473 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013718 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005109 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007372 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006170 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005440 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009679 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017061 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009802 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.014084 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010473 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013718 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006170 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005109 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007372 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005683 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016342 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024641 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009945 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010517 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005683 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010386 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012756 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015287 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020276 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006404 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008395 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009280 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013463 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006930 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005683 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022302 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008792 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010820 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006860 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005073 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019612 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005863 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006118 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011824 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011149 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019612 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006118 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011149 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015287 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020276 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006404 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008395 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009280 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013463 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006930 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006860 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005073 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022302 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008792 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010820 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016342 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024641 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009945 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010517 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005683 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010386 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012756 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005863 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011824 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016809 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014450 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016809 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014450 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005420 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005420 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006391 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006807 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007389 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006391 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006807 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.005056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2057 % Double Excitation Contribution (+/-): 0.3393 % / 1.4550 % ||T1||/||T2|| : 7.3981 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 | | 0.983976 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029170 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.034506 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.032411 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.034506 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.032411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.785270 21.368275 2 0.798427 21.726315 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= 0.798427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.785270 21.368281 2 0.798428 21.726321 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 -108.135998111897848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5432 % Double Excitation Contribution (+/-): 0.3349 % / 1.1220 % ||T1||/||T2|| : 8.2245 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 | | 0.696043 | | 3 2 | 1 1 | 25 | | 0.696043 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006114 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006097 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007218 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006807 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006450 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004942 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009051 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009395 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015527 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012946 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007218 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006450 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006807 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006114 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006097 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006763 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007759 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006763 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009624 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.012867 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006900 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005999 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004942 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009051 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015527 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009395 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012946 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009624 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012867 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005999 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006900 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016036 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.023991 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009939 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010386 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005591 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010311 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012684 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004876 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015054 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019872 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006358 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008315 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009245 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013304 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006860 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019555 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008563 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010497 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006729 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005068 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017910 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005640 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006263 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010461 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010978 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017910 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006263 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010978 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015054 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.019872 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006358 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008315 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009245 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013304 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006860 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006729 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005068 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019555 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008563 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010497 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016036 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023991 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009939 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010386 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005591 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010311 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012684 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004876 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005640 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010461 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004888 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016353 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013790 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004888 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016353 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013790 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005323 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005323 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005481 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006394 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005842 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005481 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006394 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.004828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4301 % Double Excitation Contribution (+/-): 0.3493 % / 1.2205 % ||T1||/||T2|| : 7.9183 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 | | 0.697804 | | 3 2 | 1 1 | 25 | | -0.697804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006139 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006283 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006248 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006283 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006248 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005410 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009643 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009774 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.016803 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.013940 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006283 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006248 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006283 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006248 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005725 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006040 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005565 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006040 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010313 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013541 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005078 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007303 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006084 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005410 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009643 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016803 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009774 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013940 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010313 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013541 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006084 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005078 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007303 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005643 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016067 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024297 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009782 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010365 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005644 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010338 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012705 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015033 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020011 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006339 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008337 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009223 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013396 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006920 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005643 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022051 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008760 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010777 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006843 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005063 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019378 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005838 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006095 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011774 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011105 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019378 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006095 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011105 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015033 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020011 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006339 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008337 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009223 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013396 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006920 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006843 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005063 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022051 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008760 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010777 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016067 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024297 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009782 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010365 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005644 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010338 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012705 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005838 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011774 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016539 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014284 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016539 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014284 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005398 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005398 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006347 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006764 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007360 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006347 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006764 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005012 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.785270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.785284 21.368677 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.149141283329058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5446 % Double Excitation Contribution (+/-): 0.3345 % / 1.1209 % ||T1||/||T2|| : 8.2286 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 | | 0.696047 | | 3 2 | 1 1 | 25 | | 0.696047 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006111 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006097 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007215 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006807 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006448 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004940 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009048 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009394 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015515 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012940 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007215 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006448 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006807 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006111 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006097 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006759 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007754 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006759 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009616 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.012858 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006897 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005995 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004940 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009048 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015515 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009394 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012940 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009616 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012858 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005995 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006897 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016025 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.023976 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009932 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010379 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005589 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010307 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012681 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004875 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015044 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019861 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006353 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008310 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009241 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013301 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006859 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019540 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008561 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010495 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006725 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005066 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017896 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005635 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006261 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010452 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010973 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017896 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006261 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010973 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015044 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.019861 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006353 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008310 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009241 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013301 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006859 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006725 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005066 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019540 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008561 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010495 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016025 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023976 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009932 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010379 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005589 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010307 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012681 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004875 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005635 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010452 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004887 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016339 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013781 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004887 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016339 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013781 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005323 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005323 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005478 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006391 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005841 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005478 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006391 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.004826 ******************************************************************************* -------------------------- 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= 0.742889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6127278269 16.6731723146 2 0.6431948353 17.5022217861 3 0.7409929802 20.1634446802 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.321697909906291 @@ 5 2 -108.291230901501137 @@ 5 3 -108.193432756668258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2613 % Double Excitation Contribution : 5.7387 % ||T1||/||T2|| : 4.0528 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 | | 0.562647 | | 5 1 | 1 3 | 57 | | 0.743167 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.080043 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.069119 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063084 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.070291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.194177 Printed all double excitations greater than 0.047911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5396 % Double Excitation Contribution : 7.4604 % ||T1||/||T2|| : 3.5219 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 | | 0.726321 | | 1 5 | 2 2 | 145 | | -0.248532 | | 5 1 | 1 3 | 57 | | -0.554556 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062995 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061493 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062995 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061493 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2332 % Double Excitation Contribution : 6.7668 % ||T1||/||T2|| : 3.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.914247 | | 5 1 | 1 3 | 57 | | -0.196870 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.072517 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.065789 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.072517 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.065789 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.078337 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.056607 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.193115 Printed all double excitations greater than 0.052026 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= 0.740993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612728 16.673172 2 0.643194 17.502196 3 0.740992 20.163415 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.193433864126405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2613 % Double Excitation Contribution : 5.7387 % ||T1||/||T2|| : 4.0528 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 | | 0.562633 | | 5 1 | 1 3 | 57 | | 0.743177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.080044 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.069120 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063084 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.070290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.194177 Printed all double excitations greater than 0.047911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5396 % Double Excitation Contribution : 7.4604 % ||T1||/||T2|| : 3.5219 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 | | 0.726332 | | 1 5 | 2 2 | 145 | | -0.248527 | | 5 1 | 1 3 | 57 | | -0.554542 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062996 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061493 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062996 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061493 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2332 % Double Excitation Contribution : 6.7668 % ||T1||/||T2|| : 3.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.914249 | | 5 1 | 1 3 | 57 | | -0.196865 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.072517 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.065789 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.072517 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.065789 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.078337 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.056607 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.193115 Printed all double excitations greater than 0.052026 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= 0.643194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612782 16.674647 2 0.643249 17.503695 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.291176747032495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3000 % Double Excitation Contribution : 5.7000 % ||T1||/||T2|| : 4.0674 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 | | 0.562660 | | 5 1 | 1 3 | 57 | | 0.743471 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079609 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.068797 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062859 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6069 % Double Excitation Contribution : 7.3931 % ||T1||/||T2|| : 3.5392 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 | | 0.726760 | | 1 5 | 2 2 | 145 | | -0.248633 | | 5 1 | 1 3 | 57 | | -0.554598 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062622 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061283 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062622 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061283 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054380 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612801 16.675156 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.321625002426686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3103 % Double Excitation Contribution : 5.6897 % ||T1||/||T2|| : 4.0713 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 | | 0.562682 | | 5 1 | 1 3 | 57 | | 0.743539 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079497 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.068702 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062793 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047706 ******************************************************************************* -------------------------- 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= 0.642215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5737325058 15.6120556499 2 0.6111924822 16.6313934589 3 0.6400395838 17.4163630237 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.360693231003339 @@ 5 2 -108.323233254650447 @@ 5 3 -108.294386153058255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.2128 % / 0.8336 % ||T1||/||T2|| : 9.7244 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 | | 0.647520 | | 5 1 | 1 3 | 57 | | 0.642443 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004571 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017826 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004912 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013185 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015267 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007794 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005379 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009025 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015267 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009025 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012353 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008859 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007827 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010157 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009220 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004820 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005931 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004828 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007501 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005176 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012914 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016494 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 | | 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005001 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006185 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009264 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014227 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006757 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017554 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006123 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004794 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005001 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012914 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006185 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016494 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 | | 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009264 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014227 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006757 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017554 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006123 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004794 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013181 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008256 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008136 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005772 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009438 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004551 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006465 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007038 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004359 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010016 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010186 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013181 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008256 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004513 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006582 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004463 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006328 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005097 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012556 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009423 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006863 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010753 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007044 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009324 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014467 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004926 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007650 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008254 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005476 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004127 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008731 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005174 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004868 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004868 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005097 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012556 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009423 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014467 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004926 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007650 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006863 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010753 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007044 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009324 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008254 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005476 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004127 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004868 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008731 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005174 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.004092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.2172 % / 0.6845 % ||T1||/||T2|| : 10.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.324189 | | 6 2 | 1 1 | 85 | | -0.589883 | | 6 2 | 2 1 | 86 | | -0.279592 | | 7 3 | 1 1 | 101 | | -0.589883 | | 7 3 | 2 1 | 102 | | -0.279592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011401 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007204 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005531 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005531 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007329 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004620 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004906 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005603 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004268 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007985 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009134 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006756 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016902 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.007001 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004517 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006088 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004055 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006519 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008063 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006558 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006813 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005420 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005485 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004688 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011804 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004055 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016902 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.007001 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004517 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006088 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006519 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008063 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006558 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006813 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005420 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005485 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004688 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008440 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009134 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007573 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006756 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011804 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007985 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004182 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007148 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005994 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007147 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005993 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004230 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004230 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007483 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005290 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006098 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004539 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006206 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007090 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007483 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006506 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006098 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011371 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007430 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010561 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008504 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004865 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005638 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006432 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005311 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005217 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004172 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003839 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005373 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007280 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005215 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004711 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007147 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005993 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007148 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005994 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004230 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004230 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005290 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004539 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006206 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007483 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007090 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007483 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006098 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006506 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006098 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007280 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005215 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004711 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008504 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004865 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005374 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011371 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007430 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010561 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005638 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006432 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005311 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005217 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004172 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003839 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008440 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007573 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8180 % Double Excitation Contribution (+/-): 0.4448 % / 1.7372 % ||T1||/||T2|| : 6.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.710064 | | 1 5 | 2 2 | 145 | | -0.302173 | | 5 1 | 1 3 | 57 | | -0.592908 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.031252 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.034421 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.029575 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.034421 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.029575 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029543 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573730 15.611997 2 0.611192 16.631382 3 0.640033 17.416191 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.294392471688809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.2128 % / 0.8337 % ||T1||/||T2|| : 9.7243 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 | | 0.647521 | | 5 1 | 1 3 | 57 | | 0.642457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004572 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017826 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004912 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013186 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015268 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007794 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005379 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009026 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015268 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009026 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012353 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008859 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007828 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010157 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009220 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004820 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005931 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004828 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007501 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005176 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012914 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016494 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 | | 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005001 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006185 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009264 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014227 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006757 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017553 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006122 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004794 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005001 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012914 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006185 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016494 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 | | 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009264 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014227 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006757 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017553 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006122 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004794 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013181 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008256 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008136 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005772 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009438 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004551 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006465 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007038 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004359 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010016 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010186 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013181 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008256 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004513 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006582 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004463 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006328 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005097 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012556 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009423 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006863 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010753 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007044 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009324 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014467 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004926 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007650 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008254 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005476 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004127 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008731 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005174 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004868 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004868 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005097 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012556 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009423 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014467 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004926 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007650 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006863 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010753 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007044 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009324 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008254 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005476 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004127 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004868 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008731 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005174 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.004092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.2172 % / 0.6845 % ||T1||/||T2|| : 10.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.324208 | | 6 2 | 1 1 | 85 | | -0.589881 | | 6 2 | 2 1 | 86 | | -0.279591 | | 7 3 | 1 1 | 101 | | -0.589881 | | 7 3 | 2 1 | 102 | | -0.279591 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011402 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007205 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005531 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005531 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007330 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004620 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004907 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005603 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004269 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007985 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009134 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006756 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016903 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.007001 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004517 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006089 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004055 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006520 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008062 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006558 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006813 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005420 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005485 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004687 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011804 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004055 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016903 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.007001 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004517 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006089 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006520 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008062 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006558 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006813 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005420 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005485 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004687 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008440 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009134 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007573 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006756 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011804 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007985 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004183 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007148 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005994 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007147 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005993 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004230 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004230 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007483 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005291 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006098 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004539 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006207 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007090 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007483 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006505 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006098 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011371 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007431 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010561 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008505 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004865 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005638 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006432 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005311 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005216 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004172 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003839 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005373 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007280 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005215 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004711 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007147 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005993 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007148 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005994 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004230 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004230 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005291 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004539 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006207 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007483 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007090 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007483 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006098 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006505 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006098 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007280 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005215 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004711 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008505 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004865 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005374 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011371 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007431 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010561 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005638 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006432 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005311 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005216 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004172 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003839 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008440 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007573 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8181 % Double Excitation Contribution (+/-): 0.4448 % / 1.7372 % ||T1||/||T2|| : 6.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.710075 | | 1 5 | 2 2 | 145 | | -0.302170 | | 5 1 | 1 3 | 57 | | -0.592891 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.031252 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.034421 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.029575 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.034421 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.029575 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029543 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573735 15.612114 2 0.611214 16.631977 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.323211817544973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.2124 % / 0.8325 % ||T1||/||T2|| : 9.7314 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 | | 0.647550 | | 5 1 | 1 3 | 57 | | 0.642560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004569 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017795 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004902 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013181 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015245 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007790 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005378 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009021 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015245 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009021 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012333 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008851 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007820 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010152 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009219 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004818 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005932 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004824 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007499 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005177 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012907 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016487 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 | | 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004999 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006183 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009253 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014219 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006756 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017543 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006121 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004793 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004999 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012907 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006183 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016487 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 | | 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009253 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014219 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006756 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017543 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006121 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004793 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013167 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008253 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008128 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005770 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009435 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004546 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006462 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007037 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004358 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010004 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010181 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013167 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008253 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004511 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006577 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004460 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006325 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005091 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012546 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009420 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006855 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010747 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007042 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009322 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014443 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004921 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007646 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008245 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005472 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004123 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008721 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005173 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004864 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004864 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005091 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012546 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009420 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014443 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004921 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007646 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006855 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010747 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007042 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009322 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008245 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005472 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004123 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004864 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008721 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005173 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.004089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0994 % Double Excitation Contribution (+/-): 0.2169 % / 0.6837 % ||T1||/||T2|| : 10.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.324289 | | 6 2 | 1 1 | 85 | | -0.589873 | | 6 2 | 2 1 | 86 | | -0.279567 | | 7 3 | 1 1 | 101 | | -0.589873 | | 7 3 | 2 1 | 102 | | -0.279567 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011379 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007201 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005520 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005520 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007318 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004616 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004901 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005601 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004268 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007980 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009121 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006752 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016882 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006997 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004516 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006088 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004052 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006505 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008054 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006546 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006805 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005416 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005481 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004686 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011789 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004052 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016882 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.006997 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004516 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006088 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006505 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008054 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006546 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006805 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005416 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005481 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004686 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008426 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009121 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007568 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006752 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011789 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007980 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004173 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007144 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005993 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007144 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005992 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004229 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004228 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007479 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005288 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006096 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004536 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006204 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007085 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007479 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006503 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006096 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011363 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007424 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010556 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008490 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004863 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005634 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006430 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005310 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007278 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005216 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004171 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004708 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003838 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005370 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007276 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005214 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004710 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007144 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005992 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007144 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005993 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004228 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004229 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005288 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004536 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006204 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007479 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007085 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007479 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006096 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006503 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006096 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007276 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005214 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004710 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008490 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004863 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005371 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011363 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007424 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010556 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005634 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006430 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005310 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007278 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005216 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004171 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004708 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003838 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008426 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007568 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.003796 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573742 15.612313 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.360683769813889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.2119 % / 0.8308 % ||T1||/||T2|| : 9.7420 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 | | 0.647557 | | 5 1 | 1 3 | 57 | | 0.642593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004567 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017743 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004888 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013172 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015212 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007786 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005377 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009015 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015212 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009015 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012301 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008839 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007809 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010144 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009215 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004816 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005932 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004819 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007497 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005177 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012890 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016474 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006243 | | 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004997 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006181 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009239 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014202 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006753 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017528 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006119 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004792 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004997 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012890 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006181 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016474 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006243 | | 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009239 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014202 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006753 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017528 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006119 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004792 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013147 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008249 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008118 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005766 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009431 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004536 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006456 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007035 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004358 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.009981 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010175 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013147 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008249 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004505 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006572 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004456 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006321 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005083 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012527 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009411 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006844 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010733 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007038 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009315 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014407 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004915 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007640 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008233 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005466 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004117 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008704 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005169 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004859 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004859 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005083 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012527 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009411 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014407 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004915 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007640 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006844 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010733 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007038 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009315 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008233 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005466 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004117 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004859 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008704 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005169 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004084 ******************************************************************************* -------------------------- 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= 0.808850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5389808379 14.6664146627 2 0.6557474765 17.8437965272 3 0.8026128371 21.8402062820 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.395444898904245 @@ 6 2 -108.278678260355164 @@ 6 3 -108.131812899741306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8498 % Double Excitation Contribution : 6.1502 % ||T1||/||T2|| : 3.9064 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 | | 0.916800 | | 6 1 | 2 3 | 34 | | 0.280884 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064273 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059847 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072174 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.098323 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051853 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8137 % Double Excitation Contribution : 6.1863 % ||T1||/||T2|| : 3.8942 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 | | 0.954904 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065639 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070688 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068979 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066463 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053736 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.076349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5887 % Double Excitation Contribution : 5.4113 % ||T1||/||T2|| : 4.1809 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 | | 0.962601 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050261 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048948 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062388 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054779 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.075382 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.049723 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.064717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194513 Printed all double excitations greater than 0.046524 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= 0.802613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538980 14.666391 2 0.655745 17.843731 3 0.802623 21.840473 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.131803093597284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8498 % Double Excitation Contribution : 6.1502 % ||T1||/||T2|| : 3.9064 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 | | 0.916800 | | 6 1 | 2 3 | 34 | | 0.280884 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064273 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059847 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072174 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.098323 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051853 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8137 % Double Excitation Contribution : 6.1863 % ||T1||/||T2|| : 3.8942 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 | | 0.954904 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065639 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070688 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068979 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066463 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053736 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.076349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5914 % Double Excitation Contribution : 5.4086 % ||T1||/||T2|| : 4.1820 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 | | 0.962614 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050249 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048931 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062365 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054757 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.075352 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.049713 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.064688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194516 Printed all double excitations greater than 0.046513 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= 0.655745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539040 14.668020 2 0.655777 17.844605 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.278648546344016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9064 % Double Excitation Contribution : 6.0936 % ||T1||/||T2|| : 3.9256 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 | | 0.917101 | | 6 1 | 2 3 | 34 | | 0.280854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063818 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059600 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.071900 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.097707 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051652 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8873 % Double Excitation Contribution : 6.1127 % ||T1||/||T2|| : 3.9191 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 | | 0.955295 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065336 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070083 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068419 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066138 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060275 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053294 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193791 Printed all double excitations greater than 0.049448 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539088 14.669320 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.395338133791270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9461 % Double Excitation Contribution : 6.0539 % ||T1||/||T2|| : 3.9393 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 | | 0.917305 | | 6 1 | 2 3 | 34 | | 0.280857 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063504 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059423 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.071700 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.097267 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051504 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.054726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049209 ******************************************************************************* -------------------------- 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= 0.801958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4887675508 13.3000416132 2 0.6499019528 17.6847317357 3 0.7963702860 21.6703378256 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.445658186068087 @@ 6 2 -108.284523784059530 @@ 6 3 -108.138055450837740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6771 % Double Excitation Contribution (+/-): 0.2634 % / 1.0594 % ||T1||/||T2|| : 8.6367 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 | | 0.917927 | | 6 1 | 2 3 | 34 | | 0.364355 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034005 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031359 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024923 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.2831 % / 1.5084 % ||T1||/||T2|| : 7.4042 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 | | 0.976006 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033147 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035483 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035600 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033491 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2673 % Double Excitation Contribution (+/-): 0.4233 % / 1.3094 % ||T1||/||T2|| : 7.5309 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 | | 0.965427 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030733 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031516 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027464 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.028752 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.027518 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.033256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026326 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= 0.796370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488770 13.300098 2 0.649890 17.684398 3 0.796376 21.670494 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 -108.138049697405776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6775 % Double Excitation Contribution (+/-): 0.2634 % / 1.0591 % ||T1||/||T2|| : 8.6379 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 | | 0.917931 | | 6 1 | 2 3 | 34 | | 0.364350 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033998 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031356 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024920 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.2831 % / 1.5084 % ||T1||/||T2|| : 7.4042 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 | | 0.976006 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033147 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035483 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035600 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033491 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2681 % Double Excitation Contribution (+/-): 0.4230 % / 1.3088 % ||T1||/||T2|| : 7.5326 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 | | 0.965432 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030722 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031507 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027456 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.028739 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.027504 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.033242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026320 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= 0.649890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488830 13.301740 2 0.649907 17.684857 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.284519180107793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2614 % / 1.0508 % ||T1||/||T2|| : 8.6721 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 | | 0.918037 | | 6 1 | 2 3 | 34 | | 0.364211 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033800 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031246 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024838 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2292 % Double Excitation Contribution (+/-): 0.2799 % / 1.4909 % ||T1||/||T2|| : 7.4480 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 | | 0.976116 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.032999 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035191 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035322 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033333 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026614 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488908 13.303855 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.445518032383106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6985 % Double Excitation Contribution (+/-): 0.2595 % / 1.0420 % ||T1||/||T2|| : 8.7083 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 | | 0.918132 | | 6 1 | 2 3 | 34 | | 0.364110 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033578 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031120 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024754 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022817 ******************************************************************************* -------------------------- 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= 0.808850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5389808379 14.6664146627 2 0.6557474765 17.8437965271 3 0.8026128371 21.8402062820 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.395444898904287 @@ 7 2 -108.278678260355804 @@ 7 3 -108.131812899741220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8498 % Double Excitation Contribution : 6.1502 % ||T1||/||T2|| : 3.9064 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 | | 0.916800 | | 7 1 | 2 3 | 34 | | 0.280884 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.098323 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051853 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072174 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059847 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064273 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8137 % Double Excitation Contribution : 6.1863 % ||T1||/||T2|| : 3.8942 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 | | 0.954904 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066463 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068979 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070688 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065639 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053736 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.076349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5887 % Double Excitation Contribution : 5.4113 % ||T1||/||T2|| : 4.1809 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 | | 0.962601 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050261 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048948 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.075382 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.049723 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.064717 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054779 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194513 Printed all double excitations greater than 0.046524 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= 0.802613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538980 14.666391 2 0.655745 17.843731 3 0.802623 21.840473 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.131803093597185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8498 % Double Excitation Contribution : 6.1502 % ||T1||/||T2|| : 3.9064 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 | | 0.916800 | | 7 1 | 2 3 | 34 | | 0.280884 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.098323 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051853 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072174 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059847 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064273 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8137 % Double Excitation Contribution : 6.1863 % ||T1||/||T2|| : 3.8942 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 | | 0.954904 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066463 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068979 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070688 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065639 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053736 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.076349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5914 % Double Excitation Contribution : 5.4086 % ||T1||/||T2|| : 4.1820 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 | | 0.962614 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050249 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048931 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.075352 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.049713 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.064688 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054757 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194516 Printed all double excitations greater than 0.046513 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= 0.655745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539040 14.668020 2 0.655777 17.844605 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.278648546344670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9064 % Double Excitation Contribution : 6.0936 % ||T1||/||T2|| : 3.9256 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 | | 0.917101 | | 7 1 | 2 3 | 34 | | 0.280854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.097707 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051652 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.071900 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059600 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063818 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8873 % Double Excitation Contribution : 6.1127 % ||T1||/||T2|| : 3.9191 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 | | 0.955295 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066138 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068419 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070083 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065336 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060275 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053294 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193791 Printed all double excitations greater than 0.049448 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539088 14.669320 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.395338133791313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9461 % Double Excitation Contribution : 6.0539 % ||T1||/||T2|| : 3.9393 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 | | 0.917305 | | 7 1 | 2 3 | 34 | | 0.280857 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.097267 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051504 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.071700 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059423 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063504 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.054726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049209 ******************************************************************************* -------------------------- 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= 0.801958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4887675508 13.3000416132 2 0.6499019528 17.6847317357 3 0.7963702860 21.6703378256 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.445658186068101 @@ 7 2 -108.284523784060156 @@ 7 3 -108.138055450837811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6771 % Double Excitation Contribution (+/-): 0.2634 % / 1.0594 % ||T1||/||T2|| : 8.6367 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 | | 0.917927 | | 7 1 | 2 3 | 34 | | 0.364355 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024923 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031359 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034005 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.2831 % / 1.5084 % ||T1||/||T2|| : 7.4042 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 | | 0.976006 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033491 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035600 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035483 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033147 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2673 % Double Excitation Contribution (+/-): 0.4233 % / 1.3094 % ||T1||/||T2|| : 7.5309 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 | | 0.965427 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030733 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.028752 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.027518 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.033256 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027464 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026326 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= 0.796370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488770 13.300098 2 0.649890 17.684398 3 0.796376 21.670494 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 -108.138049697405847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6775 % Double Excitation Contribution (+/-): 0.2634 % / 1.0591 % ||T1||/||T2|| : 8.6379 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 | | 0.917931 | | 7 1 | 2 3 | 34 | | 0.364350 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024920 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031356 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033998 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.2831 % / 1.5084 % ||T1||/||T2|| : 7.4042 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 | | 0.976006 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033491 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035600 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035483 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033147 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2681 % Double Excitation Contribution (+/-): 0.4230 % / 1.3088 % ||T1||/||T2|| : 7.5326 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 | | 0.965432 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030722 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.028739 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.027504 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.033242 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027456 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026320 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= 0.649890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488830 13.301740 2 0.649907 17.684857 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.284519180108418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2614 % / 1.0508 % ||T1||/||T2|| : 8.6721 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 | | 0.918037 | | 7 1 | 2 3 | 34 | | 0.364211 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024838 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031246 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033800 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2292 % Double Excitation Contribution (+/-): 0.2799 % / 1.4909 % ||T1||/||T2|| : 7.4480 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 | | 0.976116 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033333 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035322 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035191 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.032999 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026614 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488908 13.303855 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.445518032383134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6985 % Double Excitation Contribution (+/-): 0.2595 % / 1.0420 % ||T1||/||T2|| : 8.7083 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 | | 0.918132 | | 7 1 | 2 3 | 34 | | 0.364110 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024754 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031120 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033578 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022817 ******************************************************************************* -------------------------- 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= 1.014680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6733155783 18.3218488952 2 0.6789064026 18.4739829634 3 1.0126587911 27.5558474381 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.261110158551574 @@ 8 2 -108.255519334247168 @@ 8 3 -107.921766945736124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9932 % Double Excitation Contribution : 3.0068 % ||T1||/||T2|| : 5.6796 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 | | 0.646125 | | 6 3 | 2 1 | 42 | | 0.254946 | | 7 2 | 1 1 | 25 | | -0.646125 | | 7 2 | 2 1 | 26 | | -0.254946 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009899 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008354 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008422 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012289 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009000 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012692 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009000 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010000 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007291 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008354 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008422 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012289 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012692 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009000 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009000 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010000 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007291 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009899 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015477 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013221 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015477 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013223 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008090 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008090 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012763 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012824 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009480 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014431 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007042 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006952 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017258 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017259 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009852 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009853 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016253 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010355 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016249 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010352 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010025 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007308 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010020 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007305 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008680 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007227 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015477 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013223 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015477 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013221 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008090 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008090 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017258 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012763 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009852 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012824 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009480 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014431 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007042 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006952 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017259 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009853 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016249 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010352 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010025 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007308 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016253 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010355 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010020 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007305 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008680 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007227 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008354 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008422 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.021265 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011131 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011598 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009000 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.019241 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.018200 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012289 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012545 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.014012 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007848 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019989 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016930 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010003 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010620 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007288 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011139 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028265 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016962 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011760 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009000 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010386 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007223 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008354 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008422 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028265 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016962 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011760 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009000 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010386 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.019241 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.018200 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012289 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012545 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.014012 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007848 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019989 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016930 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010003 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021265 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011131 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011598 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009000 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010620 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007288 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011139 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.006936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6648 % Double Excitation Contribution : 4.3352 % ||T1||/||T2|| : 4.6976 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 | | 0.648591 | | 6 3 | 2 1 | 42 | | 0.236124 | | 7 2 | 1 1 | 25 | | 0.648591 | | 7 2 | 2 1 | 26 | | 0.236124 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062153 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195617 Printed all double excitations greater than 0.041642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0586 % Double Excitation Contribution : 6.9414 % ||T1||/||T2|| : 3.6615 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 | | 0.919056 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.060957 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.066272 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.066272 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.060957 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.056140 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.052693 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673317 18.321894 2 0.678909 18.474065 3 1.012659 27.555861 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.921766431980714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9932 % Double Excitation Contribution : 3.0068 % ||T1||/||T2|| : 5.6796 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 | | 0.646125 | | 6 3 | 2 1 | 42 | | 0.254946 | | 7 2 | 1 1 | 25 | | -0.646125 | | 7 2 | 2 1 | 26 | | -0.254946 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009899 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008354 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008422 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012289 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009000 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012692 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009000 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010000 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007291 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008354 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008422 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012289 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012692 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009000 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009000 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010000 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007291 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009899 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015477 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013221 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015477 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013223 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008090 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008090 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012763 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012824 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009480 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014431 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007042 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006952 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017258 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017259 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009852 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009853 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016253 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010355 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016249 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010352 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010025 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007308 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010020 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007305 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008680 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007227 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015477 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013223 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015477 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013221 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008090 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008090 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017258 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012763 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009852 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012824 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009480 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014431 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007042 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006952 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017259 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009853 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016249 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010352 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010025 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007308 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016253 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010355 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010020 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007305 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008680 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007227 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008354 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008422 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.021265 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011131 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011598 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009000 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.019241 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.018200 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012289 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012545 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.014012 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007848 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019989 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016930 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010003 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010620 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007288 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011139 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028265 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016962 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011760 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009000 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010386 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007223 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008354 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008422 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028265 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016962 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011760 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009000 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010386 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.019241 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.018200 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012289 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012545 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.014012 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007848 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019989 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016930 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010003 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021265 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011131 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011598 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009000 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010620 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007288 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011139 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.006936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6648 % Double Excitation Contribution : 4.3352 % ||T1||/||T2|| : 4.6976 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 | | 0.648592 | | 6 3 | 2 1 | 42 | | 0.236123 | | 7 2 | 1 1 | 25 | | 0.648592 | | 7 2 | 2 1 | 26 | | 0.236123 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062153 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195617 Printed all double excitations greater than 0.041642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0586 % Double Excitation Contribution : 6.9414 % ||T1||/||T2|| : 3.6615 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 | | 0.919056 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.060957 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.066272 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.066272 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.060957 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.056140 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.052693 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= 0.678909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673720 18.332849 2 0.679497 18.490063 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= 0.679497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673719 18.332836 2 0.679497 18.490043 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.254929146082731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0358 % Double Excitation Contribution : 2.9642 % ||T1||/||T2|| : 5.7216 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 | | 0.646288 | | 6 3 | 2 1 | 42 | | 0.254945 | | 7 2 | 1 1 | 25 | | -0.646288 | | 7 2 | 2 1 | 26 | | -0.254945 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009862 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006889 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008315 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008409 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012176 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008989 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012615 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008989 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009947 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007275 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008315 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008409 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012176 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012615 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008989 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008989 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009947 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007275 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009862 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006889 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015396 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013206 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015396 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013208 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008071 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008072 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012580 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012605 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009395 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014359 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.006977 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006941 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017104 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017105 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009799 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009800 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016154 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010316 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016150 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010314 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010006 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007299 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010002 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007296 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008626 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007222 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015396 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013208 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015396 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013206 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008072 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008071 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017104 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012580 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009799 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012605 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009395 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014359 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.006977 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006941 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017105 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009800 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016150 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010314 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010006 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007299 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016154 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010316 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010002 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007296 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008626 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007222 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008315 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008409 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020780 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011071 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011498 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008989 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007149 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.018747 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.017772 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012177 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012423 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.013917 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007821 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006914 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019511 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016785 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009949 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010598 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007273 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011001 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.027731 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016864 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011674 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008989 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010393 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007146 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008315 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008409 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.027731 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016864 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011674 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008989 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010393 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.018747 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.017772 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012177 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012423 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013917 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007821 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006914 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019511 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016785 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009949 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020780 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011071 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011498 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008989 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007149 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010598 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007273 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011001 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.006887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7601 % Double Excitation Contribution : 4.2399 % ||T1||/||T2|| : 4.7524 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 | | 0.648952 | | 6 3 | 2 1 | 42 | | 0.236142 | | 7 2 | 1 1 | 25 | | 0.648952 | | 7 2 | 2 1 | 26 | | 0.236142 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.060658 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.060658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041182 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673724 18.332959 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.260701880674517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0358 % Double Excitation Contribution : 2.9642 % ||T1||/||T2|| : 5.7216 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 | | 0.646288 | | 6 3 | 2 1 | 42 | | 0.254945 | | 7 2 | 1 1 | 25 | | -0.646288 | | 7 2 | 2 1 | 26 | | -0.254945 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009862 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006889 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008315 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008409 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012176 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008989 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012615 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008989 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009947 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007275 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008315 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008409 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012176 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012615 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008989 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008989 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009947 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007275 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009862 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006889 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015396 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013206 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015396 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013208 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008071 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008072 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012580 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012605 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009395 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014359 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.006977 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006941 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017104 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017105 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009799 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009800 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016154 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010316 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016150 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010314 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010006 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007299 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010002 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007296 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008626 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007222 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015396 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013208 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015396 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013206 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008072 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008071 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017104 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012580 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009799 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012605 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009395 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014359 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.006977 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006941 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017105 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009800 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016150 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010314 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010006 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007299 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016154 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010316 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010002 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007296 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008626 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007222 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008315 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008409 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020780 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011071 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011498 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008989 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007149 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.018747 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.017772 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012177 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012423 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.013917 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007821 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006914 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019511 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016785 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009949 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010598 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007273 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011001 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.027731 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016864 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011674 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008989 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010393 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007146 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008315 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008409 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.027731 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016864 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011674 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008989 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010393 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.018747 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.017772 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012177 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012423 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013917 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007821 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006914 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019511 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016785 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009949 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020780 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011071 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011498 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008989 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007149 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010598 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007273 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011001 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.006887 ******************************************************************************* -------------------------- 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= 0.998939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6422612865 17.4768186289 2 0.6683129914 18.1857215828 3 0.9878550550 26.8809034456 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.292164450376816 @@ 8 2 -108.266112745385982 @@ 8 3 -107.946570681825918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1955 % Double Excitation Contribution (+/-): 0.1698 % / 0.6347 % ||T1||/||T2|| : 11.1041 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 | | 0.638672 | | 6 3 | 2 1 | 42 | | 0.285507 | | 7 2 | 1 1 | 25 | | 0.638672 | | 7 2 | 2 1 | 26 | | 0.285507 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004086 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003737 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004284 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008250 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004284 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007216 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003670 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004086 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003737 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007717 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006638 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004772 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005235 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004363 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006173 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004913 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004850 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007044 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008201 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004828 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003826 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006334 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005273 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005004 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006433 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005951 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004648 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004262 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007689 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004927 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004905 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003699 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003970 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004772 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005235 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007717 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006638 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004363 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008201 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006173 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004828 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004913 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004850 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007044 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003826 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007689 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004927 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004905 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003699 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006334 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005273 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005004 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006433 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005951 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004648 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004262 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003970 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004298 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004472 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004194 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010038 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005388 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005505 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004573 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007792 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008581 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005424 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008530 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006120 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003697 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006029 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005588 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006498 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003777 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009112 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007947 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005108 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005140 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003631 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003715 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005489 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013809 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007021 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006185 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004399 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004298 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004472 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004194 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013809 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.007021 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006185 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004399 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007792 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008581 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005424 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008530 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006120 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003697 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006029 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005588 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006498 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003777 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009112 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007947 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005108 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008250 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010038 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005388 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007216 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005505 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004573 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005140 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003631 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003715 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005489 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.003588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2105 % / 1.1174 % ||T1||/||T2|| : 8.6199 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 | | -0.650370 | | 6 3 | 2 1 | 42 | | -0.260251 | | 7 2 | 1 1 | 25 | | 0.650370 | | 7 2 | 2 1 | 26 | | 0.260251 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032077 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7063 % Double Excitation Contribution (+/-): 0.3919 % / 11.9018 % ||T1||/||T2|| : 2.6710 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 | | 0.902343 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.190722 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.075989 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.092042 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.190722 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.075989 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.092042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.187303 Printed all double excitations greater than 0.070125 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= 0.987855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642262 17.476832 2 0.668318 18.185847 3 0.987940 26.883205 Converged root to diff. -0.000085 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.946486098761369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1955 % Double Excitation Contribution (+/-): 0.1698 % / 0.6347 % ||T1||/||T2|| : 11.1043 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 | | 0.638671 | | 6 3 | 2 1 | 42 | | 0.285508 | | 7 2 | 1 1 | 25 | | 0.638671 | | 7 2 | 2 1 | 26 | | 0.285508 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004086 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003737 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004284 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008250 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004284 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007216 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003670 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004086 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003737 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007717 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006638 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004772 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005235 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004363 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006173 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004914 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004848 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007045 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008201 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004828 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003826 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006334 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005273 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005004 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006433 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005951 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004648 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004261 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007689 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004927 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004906 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003699 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003969 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004772 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005235 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007717 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006638 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004363 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008201 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006173 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004828 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004914 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004848 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007045 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003826 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007689 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004927 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004906 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003699 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006334 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005273 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005004 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006433 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005951 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004648 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004261 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003969 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004298 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004472 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004194 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010038 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005388 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005505 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004573 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007791 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008581 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005423 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008529 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006120 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003697 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006028 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005588 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006498 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003776 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009112 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007947 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005108 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005140 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003631 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003715 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005488 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013808 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007021 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006184 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004399 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004298 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004472 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004194 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013808 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.007021 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006184 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004399 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007791 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008581 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005423 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008529 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006120 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003697 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006028 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005588 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006498 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003776 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009112 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007947 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005108 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008250 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010038 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005388 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007216 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005505 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004573 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005140 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003631 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003715 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005488 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.003588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2105 % / 1.1174 % ||T1||/||T2|| : 8.6199 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 | | -0.650370 | | 6 3 | 2 1 | 42 | | -0.260251 | | 7 2 | 1 1 | 25 | | 0.650370 | | 7 2 | 2 1 | 26 | | 0.260251 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032077 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8277 % Double Excitation Contribution (+/-): 0.3902 % / 11.7822 % ||T1||/||T2|| : 2.6861 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 | | 0.902966 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.189583 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.075555 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.091588 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.189583 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.075555 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.091588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.187433 Printed all double excitations greater than 0.069778 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= 0.668318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642546 17.484574 2 0.668917 18.202159 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= 0.668917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642546 17.484573 2 0.668917 18.202152 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.265508939690562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2079 % Double Excitation Contribution (+/-): 0.1664 % / 0.6257 % ||T1||/||T2|| : 11.1911 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 | | 0.638713 | | 6 3 | 2 1 | 42 | | 0.285479 | | 7 2 | 1 1 | 25 | | 0.638713 | | 7 2 | 2 1 | 26 | | 0.285479 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004072 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003726 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004258 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008060 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004258 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007166 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003653 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004072 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003726 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007673 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006628 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004743 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005228 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004348 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006090 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004826 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004809 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007009 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008122 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004796 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003790 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006160 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005199 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004957 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006375 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005907 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004625 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004246 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007636 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004902 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004894 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003692 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003946 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004743 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005228 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007673 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006628 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004348 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008122 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006090 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004796 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004826 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004809 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007009 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003790 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007636 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004902 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004894 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003692 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006160 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005199 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004957 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006375 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005907 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004625 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004246 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003946 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004276 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004453 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004187 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009824 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005356 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005465 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004566 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007563 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008378 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005275 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008342 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006060 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003657 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005974 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005547 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006459 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003764 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.008910 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007885 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005076 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005129 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003623 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003660 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005421 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013563 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006980 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006145 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004403 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004276 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004453 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004187 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013563 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006980 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006145 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004403 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007563 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008378 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005275 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008342 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006060 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003657 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005974 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005547 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006459 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003764 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.008910 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007885 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005076 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008060 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009824 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005356 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007166 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005465 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004566 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005129 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003623 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003660 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005421 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.003560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7022 % Double Excitation Contribution (+/-): 0.2063 % / 1.0916 % ||T1||/||T2|| : 8.7208 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 | | -0.650502 | | 6 3 | 2 1 | 42 | | -0.260207 | | 7 2 | 1 1 | 25 | | 0.650502 | | 7 2 | 2 1 | 26 | | 0.260207 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031288 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022784 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642569 17.485182 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.291857104489793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2086 % Double Excitation Contribution (+/-): 0.1662 % / 0.6252 % ||T1||/||T2|| : 11.1964 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 | | 0.638718 | | 6 3 | 2 1 | 42 | | 0.285473 | | 7 2 | 1 1 | 25 | | 0.638718 | | 7 2 | 2 1 | 26 | | 0.285473 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004071 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003725 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004255 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008050 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004255 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007160 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003652 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004071 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003725 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007670 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006628 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004740 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005228 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004348 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006087 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004822 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004807 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007007 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008119 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004796 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003789 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006153 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005198 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004957 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006370 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005906 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004625 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004246 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007633 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004902 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004894 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003692 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003945 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004740 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005228 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007670 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006628 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004348 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008119 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006087 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004796 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004822 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004807 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007007 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003789 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007633 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004902 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004894 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003692 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006153 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005198 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004957 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006370 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005906 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004625 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004246 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003945 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004274 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004449 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004186 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009811 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005353 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005461 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004566 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007554 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008368 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005269 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008334 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006059 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003654 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005970 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005544 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006455 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003763 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.008900 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007881 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005074 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005128 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003623 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003655 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005415 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013550 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006976 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006142 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004403 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004274 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004449 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004186 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013550 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006976 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006142 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004403 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007554 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008368 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005269 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008334 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006059 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003654 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005970 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005544 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006455 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003763 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.008900 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007881 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005074 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008050 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009811 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005353 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007160 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005461 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004566 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005128 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003623 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003655 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005415 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.003558 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4845740250 Total MP2 energy: -108.9111177117 Total CC2 energy: -108.9131658556 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6335893 | 17.24084 | 139056.778 | 95.65 | | ^1Ag | 2 | 0.6583476 | 17.91455 | 144490.601 | 96.31 | | ^1Ag | 3 | 0.7233250 | 19.68268 | 158751.493 | 95.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5741825 | 15.62430 | 126018.485 | 99.14 | | ^3Ag | 2 | 0.6381339 | 17.36451 | 140054.210 | 98.53 | | ^3Ag | 3 | 0.7136003 | 19.41805 | 156617.171 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5984364 | 16.28428 | 131341.597 | 96.05 | | ^1B3u | 2 | 0.6371714 | 17.33832 | 139842.953 | 95.87 | | ^1B3u | 3 | 0.7793729 | 21.20782 | 171052.587 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5098686 | 13.87423 | 111903.214 | 99.12 | | ^3B3u | 2 | 0.6266967 | 17.05328 | 137544.027 | 98.72 | | ^3B3u | 3 | 0.7697025 | 20.94467 | 168930.177 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5984364 | 16.28428 | 131341.597 | 96.05 | | ^1B2u | 2 | 0.6371714 | 17.33832 | 139842.953 | 95.87 | | ^1B2u | 3 | 0.7793729 | 21.20782 | 171052.587 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5098686 | 13.87423 | 111903.214 | 99.12 | | ^3B2u | 2 | 0.6266967 | 17.05328 | 137544.027 | 98.72 | | ^3B2u | 3 | 0.7697025 | 20.94467 | 168930.177 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8030361 | 21.85173 | 176246.061 | 96.92 | | ^1B1g | 2 | 0.8074944 | 21.97304 | 177224.528 | 97.00 | | ^1B1g | 3 | 1.0030836 | 27.29529 | 220151.406 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7948043 | 21.62772 | 174439.375 | 99.04 | | ^3B1g | 2 | 0.8084786 | 21.99982 | 177440.542 | 98.96 | | ^3B1g | 3 | 0.9888658 | 26.90841 | 217030.950 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6161569 | 16.76648 | 135230.802 | 96.18 | | ^1B1u | 2 | 0.6421086 | 17.47266 | 140926.547 | 95.06 | | ^1B1u | 3 | 0.7396927 | 20.12806 | 162343.774 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5772085 | 15.70664 | 126682.623 | 99.27 | | ^3B1u | 2 | 0.6183028 | 16.82488 | 135701.780 | 99.35 | | ^3B1u | 3 | 0.6387657 | 17.38170 | 140192.865 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5427541 | 14.76909 | 119120.746 | 96.19 | | ^1B2g | 2 | 0.6570669 | 17.87970 | 144209.514 | 96.06 | | ^1B2g | 3 | 0.8098918 | 22.03828 | 177750.698 | 96.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4919474 | 13.38657 | 107969.978 | 99.08 | | ^3B2g | 2 | 0.6522670 | 17.74909 | 143156.066 | 98.80 | | ^3B2g | 3 | 0.8028954 | 21.84790 | 176215.175 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5427541 | 14.76909 | 119120.746 | 96.19 | | ^1B3g | 2 | 0.6570669 | 17.87970 | 144209.514 | 96.06 | | ^1B3g | 3 | 0.8098918 | 22.03828 | 177750.698 | 96.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4919474 | 13.38657 | 107969.978 | 99.08 | | ^3B3g | 2 | 0.6522670 | 17.74909 | 143156.066 | 98.80 | | ^3B3g | 3 | 0.8028954 | 21.84790 | 176215.175 | 98.76 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6807443 | 18.52399 | 149406.101 | 97.91 | | ^1Au | 2 | 0.6903422 | 18.78517 | 151512.608 | 97.62 | | ^1Au | 3 | 1.0202361 | 27.76204 | 223915.948 | 96.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6489293 | 17.65826 | 142423.515 | 99.42 | | ^3Au | 2 | 0.6809272 | 18.52897 | 149446.254 | 99.24 | | ^3Au | 3 | 1.0071518 | 27.40600 | 221044.273 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2795765501 2 ^1Ag -108.2548182305 3 ^1Ag -108.1898408228 1 ^3Ag -108.3389833831 2 ^3Ag -108.2750319148 3 ^3Ag -108.1995655108 1 ^1B3u -108.3147295010 2 ^1B3u -108.2759944733 3 ^1B3u -108.1337929181 1 ^3B3u -108.4032972940 2 ^3B3u -108.2864691526 3 ^3B3u -108.1434633270 1 ^1B2u -108.3147295010 2 ^1B2u -108.2759944733 3 ^1B2u -108.1337929181 1 ^3B2u -108.4032972940 2 ^3B2u -108.2864691526 3 ^3B2u -108.1434633270 1 ^1B1g -108.1101297058 2 ^1B1g -108.1056714842 3 ^1B1g -107.9100822356 1 ^3B1g -108.1183615726 2 ^3B1g -108.1046872521 3 ^3B1g -107.9243000794 1 ^1B1u -108.2970089807 2 ^1B1u -108.2710572541 3 ^1B1u -108.1734731890 1 ^3B1u -108.3359573506 2 ^3B1u -108.2948630459 3 ^3B1u -108.2744001580 1 ^1B2g -108.3704117977 2 ^1B2g -108.2560989569 3 ^1B2g -108.1032740755 1 ^3B2g -108.4212184324 2 ^3B2g -108.2608988192 3 ^3B2g -108.1102704350 1 ^1B3g -108.3704117977 2 ^1B3g -108.2560989569 3 ^1B3g -108.1032740755 1 ^3B3g -108.4212184324 2 ^3B3g -108.2608988192 3 ^3B3g -108.1102704350 1 ^1Au -108.2324215644 2 ^1Au -108.2228236134 3 ^1Au -107.8929297169 1 ^3Au -108.2642365662 2 ^3Au -108.2322386123 3 ^3Au -107.9060140346 Total SCF energy: -108.4845740250 Total RSTAR energy: -108.9131658556 Total CCSD energy: -108.9216505065 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6366797 | 17.32494 | 139735.040 | 95.12 | | ^1Ag | 2 | 0.6581532 | 17.90926 | 144447.927 | 95.39 | | ^1Ag | 3 | 0.7283520 | 19.81947 | 159854.782 | 94.81 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5728834 | 15.58895 | 125733.363 | 99.01 | | ^3Ag | 2 | 0.6407606 | 17.43598 | 140630.705 | 98.48 | | ^3Ag | 3 | 0.7196095 | 19.58157 | 157936.035 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5947301 | 16.18343 | 130528.157 | 94.47 | | ^1B3u | 2 | 0.6380278 | 17.36162 | 140030.922 | 95.23 | | ^1B3u | 3 | 0.7761781 | 21.12088 | 170351.409 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5074202 | 13.80761 | 111365.863 | 98.91 | | ^3B3u | 2 | 0.6265334 | 17.04884 | 137508.192 | 98.60 | | ^3B3u | 3 | 0.7659382 | 20.84224 | 168103.996 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5947301 | 16.18343 | 130528.157 | 94.47 | | ^1B2u | 2 | 0.6380278 | 17.36162 | 140030.922 | 95.23 | | ^1B2u | 3 | 0.7761781 | 21.12088 | 170351.409 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5074202 | 13.80761 | 111365.863 | 98.91 | | ^3B2u | 2 | 0.6265334 | 17.04884 | 137508.192 | 98.60 | | ^3B2u | 3 | 0.7659382 | 20.84224 | 168103.996 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7985950 | 21.73087 | 175271.331 | 96.25 | | ^1B1g | 2 | 0.8025961 | 21.83975 | 176149.485 | 96.25 | | ^1B1g | 3 | 0.9940870 | 27.05048 | 218176.865 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7900390 | 21.49806 | 173393.522 | 98.88 | | ^3B1g | 2 | 0.8036063 | 21.86724 | 176371.203 | 98.79 | | ^3B1g | 3 | 0.9842751 | 26.78349 | 216023.402 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6154957 | 16.74849 | 135085.687 | 95.33 | | ^1B1u | 2 | 0.6461560 | 17.58280 | 141814.838 | 94.37 | | ^1B1u | 3 | 0.7428888 | 20.21503 | 163045.246 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5748853 | 15.64342 | 126172.736 | 99.15 | | ^3B1u | 2 | 0.6127331 | 16.67332 | 134479.376 | 99.24 | | ^3B1u | 3 | 0.6422148 | 17.47555 | 140949.852 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5409658 | 14.72043 | 118728.274 | 95.09 | | ^1B2g | 2 | 0.6569138 | 17.87553 | 144175.912 | 95.17 | | ^1B2g | 3 | 0.8088500 | 22.00993 | 177522.044 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4903745 | 13.34377 | 107624.772 | 98.93 | | ^3B2g | 2 | 0.6506489 | 17.70506 | 142800.928 | 98.60 | | ^3B2g | 3 | 0.8019584 | 21.82240 | 176009.530 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5409658 | 14.72043 | 118728.274 | 95.09 | | ^1B3g | 2 | 0.6569138 | 17.87553 | 144175.912 | 95.17 | | ^1B3g | 3 | 0.8088500 | 22.00993 | 177522.044 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4903745 | 13.34377 | 107624.772 | 98.93 | | ^3B3g | 2 | 0.6506489 | 17.70506 | 142800.928 | 98.60 | | ^3B3g | 3 | 0.8019584 | 21.82240 | 176009.530 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6765716 | 18.41045 | 148490.312 | 97.43 | | ^1Au | 2 | 0.6833642 | 18.59529 | 149981.113 | 96.52 | | ^1Au | 3 | 1.0146804 | 27.61086 | 222696.595 | 94.72 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6440686 | 17.52600 | 141356.723 | 99.32 | | ^3Au | 2 | 0.6729284 | 18.31131 | 147690.707 | 98.95 | | ^3Au | 3 | 0.9989388 | 27.18251 | 219241.731 | 97.95 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2849708121 2 ^1Ag -108.2634973197 3 ^1Ag -108.1932985211 1 ^3Ag -108.3487671464 2 ^3Ag -108.2808898640 3 ^3Ag -108.2020409767 1 ^1B3u -108.3269204557 2 ^1B3u -108.2836226757 3 ^1B3u -108.1454723689 1 ^3B3u -108.4142302946 2 ^3B3u -108.2951170763 3 ^3B3u -108.1557123385 1 ^1B2u -108.3269204557 2 ^1B2u -108.2836226757 3 ^1B2u -108.1454723689 1 ^3B2u -108.4142302946 2 ^3B2u -108.2951170763 3 ^3B2u -108.1557123385 1 ^1B1g -108.1230555554 2 ^1B1g -108.1190543912 3 ^1B1g -107.9275635557 1 ^3B1g -108.1316114815 2 ^3B1g -108.1180441711 3 ^3B1g -107.9373754536 1 ^1B1u -108.3061548227 2 ^1B1u -108.2754945555 3 ^1B1u -108.1787616990 1 ^3B1u -108.3467652157 2 ^3B1u -108.3089173806 3 ^3B1u -108.2794357211 1 ^1B2g -108.3806846802 2 ^1B2g -108.2647367105 3 ^1B2g -108.1128005517 1 ^3B2g -108.4312759610 2 ^3B2g -108.2710016000 3 ^3B2g -108.1196920708 1 ^1B3g -108.3806846802 2 ^1B3g -108.2647367105 3 ^1B3g -108.1128005517 1 ^3B3g -108.4312759610 2 ^3B3g -108.2710016000 3 ^3B3g -108.1196920708 1 ^1Au -108.2450788576 2 ^1Au -108.2382862700 3 ^1Au -107.9069701507 1 ^3Au -108.2775818804 2 ^3Au -108.2487221252 3 ^3Au -107.9227116700 Total SCF energy: -108.4845740250 Total RSTAR energy: -108.9216505065 Total CC3 energy: -108.9344257368 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6329963 | 17.22470 | 138926.621 | 93.71 | | ^1Ag | 2 | 0.6561567 | 17.85493 | 144009.754 | 94.26 | | ^1Ag | 3 | 0.7249438 | 19.72673 | 159106.782 | 93.23 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5708784 | 15.53439 | 125293.333 | 98.77 | | ^3Ag | 2 | 0.6388357 | 17.38360 | 140208.218 | 98.02 | | ^3Ag | 3 | 0.7165175 | 19.49743 | 157257.417 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5930540 | 16.13782 | 130160.301 | 93.03 | | ^1B3u | 2 | 0.6352939 | 17.28723 | 139430.900 | 93.93 | | ^1B3u | 3 | 0.7703476 | 20.96223 | 169071.759 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5072099 | 13.80188 | 111319.698 | 98.66 | | ^3B3u | 2 | 0.6244871 | 16.99316 | 137059.084 | 98.21 | | ^3B3u | 3 | 0.7608544 | 20.70390 | 166988.240 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5930540 | 16.13782 | 130160.301 | 93.03 | | ^1B2u | 2 | 0.6352939 | 17.28723 | 139430.900 | 93.93 | | ^1B2u | 3 | 0.7703476 | 20.96223 | 169071.759 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5072099 | 13.80188 | 111319.698 | 98.66 | | ^3B2u | 2 | 0.6244871 | 16.99316 | 137059.084 | 98.21 | | ^3B2u | 3 | 0.7608544 | 20.70390 | 166988.240 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7933440 | 21.58799 | 174118.883 | 95.25 | | ^1B1g | 2 | 0.7972700 | 21.69482 | 174980.541 | 95.19 | | ^1B1g | 3 | 0.9812394 | 26.70088 | 215357.154 | 68.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7852845 | 21.36868 | 172350.014 | 98.54 | | ^3B1g | 2 | 0.7984276 | 21.72632 | 175234.607 | 98.43 | | ^3B1g | 3 | 0.9821362 | 26.72529 | 215553.984 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6128007 | 16.67516 | 134494.214 | 94.31 | | ^1B1u | 2 | 0.6432490 | 17.50370 | 141176.834 | 92.61 | | ^1B1u | 3 | 0.7409919 | 20.16341 | 162628.917 | 93.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5737420 | 15.61231 | 125921.806 | 98.96 | | ^3B1u | 2 | 0.6112139 | 16.63198 | 134145.948 | 99.10 | | ^3B1u | 3 | 0.6400333 | 17.41619 | 140471.064 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5390876 | 14.66932 | 118316.052 | 93.95 | | ^1B2g | 2 | 0.6557772 | 17.84461 | 143926.456 | 93.89 | | ^1B2g | 3 | 0.8026226 | 21.84047 | 176155.307 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4889077 | 13.30386 | 107302.837 | 98.70 | | ^3B2g | 2 | 0.6499066 | 17.68486 | 142638.001 | 98.23 | | ^3B2g | 3 | 0.7963760 | 21.67049 | 174784.336 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5390876 | 14.66932 | 118316.052 | 93.95 | | ^1B3g | 2 | 0.6557772 | 17.84461 | 143926.456 | 93.89 | | ^1B3g | 3 | 0.8026226 | 21.84047 | 176155.307 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4889077 | 13.30386 | 107302.837 | 98.70 | | ^3B3g | 2 | 0.6499066 | 17.68486 | 142638.001 | 98.23 | | ^3B3g | 3 | 0.7963760 | 21.67049 | 174784.336 | 98.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6737239 | 18.33296 | 147865.294 | 97.04 | | ^1Au | 2 | 0.6794966 | 18.49004 | 149132.262 | 95.76 | | ^1Au | 3 | 1.0126593 | 27.55586 | 222253.026 | 93.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6425686 | 17.48518 | 141027.512 | 99.21 | | ^3Au | 2 | 0.6689168 | 18.20215 | 146810.266 | 98.70 | | ^3Au | 3 | 0.9879396 | 26.88321 | 216827.686 | 87.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3014294711 2 ^1Ag -108.2782690131 3 ^1Ag -108.2094818926 1 ^3Ag -108.3635473034 2 ^3Ag -108.2955900860 3 ^3Ag -108.2179082152 1 ^1B3u -108.3413717651 2 ^1B3u -108.2991318039 3 ^1B3u -108.1640781133 1 ^3B3u -108.4272158685 2 ^3B3u -108.3099385946 3 ^3B3u -108.1735713245 1 ^1B2u -108.3413717651 2 ^1B2u -108.2991318039 3 ^1B2u -108.1640781133 1 ^3B2u -108.4272158685 2 ^3B2u -108.3099385946 3 ^3B2u -108.1735713245 1 ^1B1g -108.1410817237 2 ^1B1g -108.1371557203 3 ^1B1g -107.9531863366 1 ^3B1g -108.1491412833 2 ^3B1g -108.1359981119 3 ^3B1g -107.9522895099 1 ^1B1u -108.3216250024 2 ^1B1u -108.2911767470 3 ^1B1u -108.1934338641 1 ^3B1u -108.3606837698 2 ^3B1u -108.3232118175 3 ^3B1u -108.2943924717 1 ^1B2g -108.3953381338 2 ^1B2g -108.2786485463 3 ^1B2g -108.1318030936 1 ^3B2g -108.4455180324 2 ^3B2g -108.2845191801 3 ^3B2g -108.1380496974 1 ^1B3g -108.3953381338 2 ^1B3g -108.2786485463 3 ^1B3g -108.1318030936 1 ^3B3g -108.4455180324 2 ^3B3g -108.2845191801 3 ^3B3g -108.1380496974 1 ^1Au -108.2607018807 2 ^1Au -108.2549291461 3 ^1Au -107.9217664320 1 ^3Au -108.2918571045 2 ^3Au -108.2655089397 3 ^3Au -107.9464860988 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 71794.132 18971.833 Date and time (Linux) : Fri Jan 24 13:00:57 2020 Host name : nazare116 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 hours 56 minutes 38 seconds Total wall time used in DALTON: 5 hours 16 minutes 14 seconds Date and time (Linux) : Fri Jan 24 13:00:57 2020 Host name : nazare116