************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 20:25:35 2020 Host name : nazare091.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.65000000 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 0.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.313465 0.000000 1.000000 0.000000 IC 3.313465 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 152522.82 MHz ( 5.087614 cm-1) @ Nuclear repulsion energy : 37.692307692308 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.37 seconds Total CPU time used in HERMIT: 2.55 seconds Total wall time used in HERMIT: 0.64 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 -15.939387 -1.439101 -0.315847 Huckel EHT eigenvalues for symmetry : 2 -0.744600 Huckel EHT eigenvalues for symmetry : 3 -0.744600 Huckel EHT eigenvalues for symmetry : 5 -15.733567 -0.770915 -0.078782 Huckel EHT eigenvalues for symmetry : 6 -0.272800 Huckel EHT eigenvalues for symmetry : 7 -0.272800 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:25:35 2020 Host name : nazare091.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -106.686119347 6.17D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.960506 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.580490539 1.74D+00 -8.94D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914190 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -107.657978862 2.23D-01 -7.75D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934170 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -107.661988604 5.91D-02 -4.01D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934055 @ MULPOP N _1 -0.00; N _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -107.662314224 6.20D-03 -3.26D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934263 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -107.662318483 8.57D-04 -4.26D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934282 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -107.662318550 8.42D-05 -6.77D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934279 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -107.662318551 8.05D-06 -7.28D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934280 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -107.662318551 7.56D-07 -7.25D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -107.662318551074 7.56D-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 -15.61980855 -1.65212179 -0.66205930 0.30071477 0.39038212 0.78748016 1.07637098 1.20612427 1.75772192 2.54103964 2.64893742 3.04421176 3.20279458 3.57297862 5.19738017 6.56823841 6.71286340 7.27531126 7.94631414 8.64086064 9.14413941 10.01703407 10.18552741 2 B3u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303 2.73165814 3.04366752 4.25328705 7.03347079 7.23959916 8.62575311 8.64126824 9.10094325 11.84899352 14.75219910 26.45726235 3 B2u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303 2.73165814 3.04366752 4.25328705 7.03347079 7.23959916 8.62575311 8.64126824 9.10094325 11.84899352 14.75219910 26.45726235 4 B1g 0.78748016 2.54103964 3.20279458 6.71286340 7.27531126 8.64086064 10.18552741 10.34950937 5 B1u -15.51103251 -0.61971660 0.27729389 0.61319801 1.00012975 1.17585225 1.43079633 2.15458912 2.64293936 2.85193107 3.60722818 3.93327050 4.38983027 4.58261017 6.40256878 7.65109019 7.85205723 7.89187749 8.29083083 9.85290408 10.03675778 13.35023838 6 B2g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518 3.17210084 3.75768637 5.82985739 8.37844103 8.51300785 8.90094421 10.40899418 10.92398477 14.80259294 19.07275947 29.12992251 7 B3g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518 3.17210084 3.75768637 5.82985739 8.37844103 8.51300785 8.90094421 10.40899418 10.92398477 14.80259294 19.07275947 29.12992251 8 Au 1.17585225 2.85193107 4.58261017 7.85205723 7.89187749 10.03675778 13.82747952 15.79395801 E(LUMO) : 0.27729389 au (symmetry 5) - E(HOMO) : -0.61971660 au (symmetry 5) ------------------------------------------ gap : 0.89701049 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.525 0.294 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -107.662318551074 @ Nuclear repulsion: 37.692307692308 @ Electronic energy: -145.354626243381 @ Final gradient norm: 0.000000756473 Date and time (Linux) : Thu Jan 23 20:25:36 2020 Host name : nazare091.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7063 -0.0200 0.0008 0.0886 -0.0186 -0.0000 -0.0916 2 N :s 0.0255 0.8725 0.0750 0.1549 0.0293 -0.0000 -0.6622 3 N :s 0.0062 -0.0398 -0.0029 -0.6762 0.8219 -0.0000 2.4435 4 N :s -0.0081 -0.2561 0.1545 0.2675 0.7736 0.0000 1.6551 5 N :s -0.0070 -0.2148 0.2501 2.9384 -1.1043 -0.0000 -2.2853 6 N :pz -0.0317 -0.6540 0.8734 -0.2430 -0.1636 0.0000 0.2789 7 N :pz 0.0089 0.0470 -0.0363 0.0780 0.1049 -0.0000 -0.4335 8 N :pz 0.0128 0.2845 -0.2258 -0.3132 0.2197 0.0000 3.3107 9 N :pz 0.0078 0.1511 -0.1141 0.4709 2.8337 0.0000 2.7687 10 N :dxx -0.0020 -0.0032 0.0053 -0.0305 0.0109 -0.0858 0.0474 11 N :dyy -0.0020 -0.0032 0.0053 -0.0305 0.0109 0.0858 0.0474 12 N :dzz 0.0046 0.0145 -0.0165 -0.0144 -0.0015 -0.0000 -0.0134 13 N :dxx 0.0013 -0.0030 0.0006 -0.0582 0.0321 0.3808 0.1106 14 N :dyy 0.0013 -0.0030 0.0006 -0.0582 0.0321 -0.3808 0.1106 15 N :dzz -0.0187 -0.0145 0.0294 -0.1492 0.0660 0.0000 0.0498 16 N :dxx -0.0004 -0.0009 -0.0075 -0.5165 0.4173 -0.3063 1.1335 17 N :dyy -0.0004 -0.0009 -0.0075 -0.5165 0.4173 0.3063 1.1335 18 N :dzz -0.0006 -0.0007 -0.0104 -0.7741 -0.3339 -0.0000 -1.3165 19 N :fxxz 0.0007 -0.0000 -0.0028 0.0100 0.0068 0.0025 -0.0010 20 N :fyyz 0.0007 -0.0000 -0.0028 0.0100 0.0068 -0.0025 -0.0010 21 N :fzzz 0.0001 -0.0022 0.0009 0.0135 0.0050 -0.0000 0.0106 22 N :fxxz 0.0004 -0.0078 0.0047 0.0632 0.0333 0.0017 -0.1950 23 N :fyyz 0.0004 -0.0078 0.0047 0.0632 0.0333 -0.0017 -0.1950 24 N :fzzz 0.0014 -0.0074 0.0043 0.0914 0.1262 -0.0000 0.0803 25 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 -0.0364 0.0204 26 N :g500 -0.0005 -0.0001 0.0006 -0.0181 0.0142 -0.0000 0.0409 27 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 -0.0411 0.0119 28 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 0.0364 0.0204 29 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 0.0411 0.0119 30 N :g500 0.0016 0.0026 -0.0041 -0.0044 -0.0086 -0.0000 -0.0208 Orbital 8 9 10 11 12 13 1 N :s 0.1816 -0.1274 0.0000 0.0934 0.3453 -0.0000 2 N :s 1.0735 -0.4586 0.0000 -0.0377 0.8293 -0.0000 3 N :s -0.9432 2.7395 -0.0000 -4.6763 -2.6286 -0.0000 4 N :s 4.6946 10.2180 -0.0000 8.2753 6.3161 0.0000 5 N :s 2.6771 -0.7360 0.0000 2.1036 2.1265 0.0000 6 N :pz 0.5237 -0.2364 -0.0000 0.4023 -0.3596 -0.0000 7 N :pz -0.7459 -6.6087 0.0000 -3.7007 0.7831 -0.0000 8 N :pz 3.6984 29.6095 -0.0000 12.2178 -3.2448 0.0000 9 N :pz 0.9895 1.6660 -0.0000 -1.5371 0.6638 0.0000 10 N :dxx -0.0541 0.0222 0.1824 -0.0725 -0.1337 -0.0702 11 N :dyy -0.0541 0.0222 -0.1824 -0.0725 -0.1337 0.0702 12 N :dzz -0.0281 0.1788 0.0000 0.0723 -0.0962 -0.0000 13 N :dxx -0.1353 -0.0551 -1.2139 -0.3311 -0.2888 0.5857 14 N :dyy -0.1353 -0.0551 1.2139 -0.3311 -0.2888 -0.5857 15 N :dzz -0.5273 -1.6465 -0.0000 -1.3855 -0.6200 -0.0000 16 N :dxx -0.7273 0.8048 0.2608 -1.0640 -0.9214 -0.1039 17 N :dyy -0.7273 0.8048 -0.2608 -1.0640 -0.9214 0.1039 18 N :dzz -2.5828 -5.1021 0.0000 -1.2122 -1.5168 -0.0000 19 N :fxxz 0.0083 -0.0729 -0.0062 -0.0633 0.0597 -0.0420 20 N :fyyz 0.0083 -0.0729 0.0062 -0.0633 0.0597 0.0420 21 N :fzzz 0.0434 0.0759 0.0000 0.0244 0.0793 -0.0000 22 N :fxxz -0.1989 -2.4980 0.1112 -1.3321 0.5069 0.4067 23 N :fyyz -0.1989 -2.4980 -0.1112 -1.3321 0.5069 -0.4067 24 N :fzzz 0.0083 -1.8409 0.0000 -1.5673 0.8275 -0.0000 25 N :g500 -0.0178 0.0038 0.0932 -0.0473 -0.0391 -0.0269 26 N :g500 -0.0357 0.0076 0.0000 -0.0946 -0.0782 -0.0000 27 N :g500 -0.0125 0.1011 0.1052 0.0309 -0.0608 -0.0481 28 N :g500 -0.0178 0.0038 -0.0932 -0.0473 -0.0391 0.0269 29 N :g500 -0.0125 0.1011 -0.1052 0.0309 -0.0608 0.0481 30 N :g500 -0.0180 0.0193 0.0000 0.0510 -0.0455 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7843 -0.2307 0.2909 0.6056 -0.0000 -0.0521 -0.5795 2 N :px -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440 3 N :px -0.1555 -2.6221 -4.5358 -6.5855 0.0000 3.2055 -7.9012 4 N :px -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724 5 N :dxz -0.0247 0.0031 -0.1429 0.0652 0.0000 0.2024 0.0446 6 N :dxz -0.0124 0.0304 0.6706 -0.5397 -0.0000 -1.9075 -0.2651 7 N :dxz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468 8 N :fxxx -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692 9 N :fxyy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692 10 N :fxzz 0.0058 0.0123 0.0254 0.0356 -0.0000 -0.0320 0.0630 11 N :fxxx 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396 12 N :fxyy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396 13 N :fxzz 0.0058 0.2888 0.6657 0.6085 -0.0000 -1.2150 0.7588 14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140 15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140 16 N :g500 -0.0035 0.0019 -0.0909 0.0766 0.0000 0.2456 0.0633 Orbital 8 9 10 11 1 N :px 0.2992 -1.4051 0.0000 2.2211 2 N :px 1.4434 1.0721 -0.0000 0.6062 3 N :px 0.1925 4.9081 0.0000 -3.2508 4 N :px -0.1441 0.0497 -0.0000 -0.4469 5 N :dxz 0.0917 1.0975 0.0000 -0.0842 6 N :dxz -0.0262 -5.4259 -0.0000 -1.0457 7 N :dxz 0.9907 0.9111 0.0000 0.5612 8 N :fxxx -0.0042 -0.0265 0.0393 -0.1563 9 N :fxyy -0.0042 -0.0265 -0.1179 -0.1563 10 N :fxzz -0.0026 -0.1316 0.0000 0.1877 11 N :fxxx 0.1841 -0.5290 -0.0371 0.4592 12 N :fxyy 0.1841 -0.5290 0.1113 0.4592 13 N :fxzz -1.2113 -1.1205 -0.0000 -0.2521 14 N :g500 0.0522 0.4306 -0.1133 0.0829 15 N :g500 0.0522 0.4306 0.3399 0.0829 16 N :g500 0.1628 0.9064 0.0000 0.3088 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7843 -0.2307 0.2909 0.6056 0.0000 -0.0521 -0.5795 2 N :py -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440 3 N :py -0.1555 -2.6221 -4.5358 -6.5855 -0.0000 3.2055 -7.9012 4 N :py -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724 5 N :dyz -0.0247 0.0031 -0.1429 0.0652 -0.0000 0.2024 0.0446 6 N :dyz -0.0124 0.0304 0.6706 -0.5397 0.0000 -1.9075 -0.2651 7 N :dyz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468 8 N :fxxy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692 9 N :fyyy -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692 10 N :fyzz 0.0058 0.0123 0.0254 0.0356 0.0000 -0.0320 0.0630 11 N :fxxy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396 12 N :fyyy 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396 13 N :fyzz 0.0058 0.2888 0.6657 0.6085 0.0000 -1.2150 0.7588 14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140 15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140 16 N :g500 -0.0035 0.0019 -0.0909 0.0766 -0.0000 0.2456 0.0633 Orbital 8 9 10 11 1 N :py 0.2992 -1.4051 0.0000 2.2211 2 N :py 1.4434 1.0721 -0.0000 0.6062 3 N :py 0.1925 4.9081 -0.0000 -3.2508 4 N :py -0.1441 0.0497 -0.0000 -0.4469 5 N :dyz 0.0917 1.0975 0.0000 -0.0842 6 N :dyz -0.0262 -5.4259 -0.0000 -1.0457 7 N :dyz 0.9907 0.9111 0.0000 0.5612 8 N :fxxy -0.0042 -0.0265 -0.1179 -0.1563 9 N :fyyy -0.0042 -0.0265 0.0393 -0.1563 10 N :fyzz -0.0026 -0.1316 0.0000 0.1877 11 N :fxxy 0.1841 -0.5290 0.1113 0.4592 12 N :fyyy 0.1841 -0.5290 -0.0371 0.4592 13 N :fyzz -1.2113 -1.1205 0.0000 -0.2521 14 N :g500 0.0522 0.4306 0.3399 0.0829 15 N :g500 0.0522 0.4306 -0.1133 0.0829 16 N :g500 0.1628 0.9064 0.0000 0.3088 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1717 -0.3649 -0.1403 -0.0000 1.8703 0.6587 -1.7453 2 N :dxy -0.7616 2.4278 1.1713 0.0000 -8.1500 -3.3031 11.5496 3 N :dxy 0.6126 -0.5216 -0.2078 -0.0000 0.6219 0.2307 -0.5701 4 N :fxyz -0.0050 0.0124 -0.0841 0.0000 -0.2292 0.7348 -0.0011 5 N :fxyz -0.0034 -0.2224 0.8134 -0.0000 -0.0108 -0.5970 -0.0299 6 N :g500 0.0727 -0.1865 -0.0537 0.1791 0.7949 0.2643 -1.3159 7 N :g500 0.0727 -0.1865 -0.0537 -0.1791 0.7949 0.2643 -1.3159 8 N :g500 0.0822 -0.2103 -0.0963 -0.0000 1.0715 0.6946 -1.2314 Orbital 8 1 N :dxy -1.7342 2 N :dxy 5.4743 3 N :dxy -0.3476 4 N :fxyz -0.0564 5 N :fxyz -0.1704 6 N :g500 -0.6654 7 N :g500 -0.6654 8 N :g500 -0.0641 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7117 -0.0036 0.0460 -0.0446 -0.0791 -0.0000 0.0894 2 N :s 0.0133 0.5477 0.3812 -0.0462 0.0001 -0.0000 0.5271 3 N :s 0.0015 0.0045 1.2244 3.8254 -4.7326 -0.0000 -5.7984 4 N :s 0.0058 -0.0652 16.7714 37.1374 -58.3493 -0.0000 -40.2023 5 N :s -0.0091 -0.1710 27.7404 -82.7735 -10.4531 0.0000 77.2034 6 N :pz -0.0166 0.3970 0.1665 0.1255 0.1196 0.0000 0.2996 7 N :pz 0.0143 -0.0126 -0.2367 4.4895 -1.1808 -0.0000 -8.4102 8 N :pz -0.0131 0.0254 -11.1335 -30.5207 40.8873 0.0000 45.7018 9 N :pz 0.0046 0.0528 -7.4294 15.1155 4.1439 -0.0000 -13.0670 10 N :dxx -0.0015 0.0017 -0.0138 -0.0081 0.0407 0.0483 0.0088 11 N :dyy -0.0015 0.0017 -0.0138 -0.0081 0.0407 -0.0483 0.0088 12 N :dzz 0.0008 0.0012 -0.0289 0.0915 0.0283 -0.0000 -0.1595 13 N :dxx -0.0000 0.0022 -0.0736 0.5718 -0.0380 -0.0762 -1.0799 14 N :dyy -0.0000 0.0022 -0.0736 0.5718 -0.0380 0.0762 -1.0799 15 N :dzz -0.0084 0.0083 0.7750 -0.1681 -1.9057 -0.0000 0.8637 16 N :dxx 0.0013 0.0144 -0.0481 4.9163 -1.8630 1.0192 -7.4163 17 N :dyy 0.0013 0.0144 -0.0481 4.9163 -1.8630 -1.0192 -7.4163 18 N :dzz 0.0022 0.0015 1.3682 6.6150 -6.2929 -0.0000 -8.5037 19 N :fxxz -0.0001 0.0009 0.0217 -0.0290 -0.0406 -0.0113 0.0642 20 N :fyyz -0.0001 0.0009 0.0217 -0.0290 -0.0406 0.0113 0.0642 21 N :fzzz -0.0002 -0.0001 -0.0102 0.0707 -0.0024 -0.0000 -0.1375 22 N :fxxz 0.0025 0.0006 0.4149 2.2217 -1.9433 -0.2652 -3.7706 23 N :fyyz 0.0025 0.0006 0.4149 2.2217 -1.9433 0.2652 -3.7706 24 N :fzzz 0.0025 -0.0000 0.3062 2.1290 -1.6270 -0.0000 -3.7023 25 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 0.0181 0.0463 26 N :g500 -0.0005 0.0007 -0.0053 -0.0519 0.0350 0.0000 0.0927 27 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 0.0504 -0.2722 28 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 -0.0181 0.0463 29 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 -0.0504 -0.2722 30 N :g500 0.0006 -0.0004 -0.0259 0.1223 0.0134 -0.0000 -0.2316 Orbital 8 9 10 11 12 1 N :s 0.1989 -0.0759 -0.0000 -0.1005 0.2789 2 N :s 1.2653 -0.1531 -0.0000 -0.4228 0.4683 3 N :s 5.6334 10.4431 -0.0000 9.7107 2.6201 4 N :s 84.6921 54.6989 -0.0000 -36.5503 67.8864 5 N :s 22.8068 -59.8713 0.0000 4.0446 41.6596 6 N :pz 0.1478 0.7188 0.0000 0.1480 0.6940 7 N :pz -0.2393 15.2540 -0.0000 -2.8508 -11.1561 8 N :pz -55.9071 -81.7452 0.0000 12.8665 -17.6674 9 N :pz -5.8286 8.7620 -0.0000 -0.7399 -7.9411 10 N :dxx -0.0559 -0.0544 0.0533 0.0469 -0.1051 11 N :dyy -0.0559 -0.0544 -0.0533 0.0469 -0.1051 12 N :dzz -0.1287 0.2875 0.0000 0.0566 -0.3165 13 N :dxx -0.2400 1.7991 0.0356 -0.1045 -1.7845 14 N :dyy -0.2400 1.7991 -0.0356 -0.1045 -1.7845 15 N :dzz 3.3970 -1.1362 -0.0000 1.8387 6.6380 16 N :dxx 0.7206 9.3047 1.0241 -0.2059 -3.8342 17 N :dyy 0.7206 9.3047 -1.0241 -0.2059 -3.8342 18 N :dzz 6.4243 12.2309 -0.0000 -0.6316 0.0474 19 N :fxxz 0.0846 -0.1020 -0.0499 0.0904 0.2126 20 N :fyyz 0.0846 -0.1020 0.0499 0.0904 0.2126 21 N :fzzz -0.0380 0.2451 -0.0000 -0.0243 -0.2465 22 N :fxxz 2.2195 7.1231 -0.9324 1.2293 -1.3560 23 N :fyyz 2.2195 7.1231 0.9324 1.2293 -1.3560 24 N :fzzz 1.7593 6.9167 -0.0000 -0.5840 -1.9479 25 N :g500 -0.0182 -0.0904 0.0261 0.0400 0.0257 26 N :g500 -0.0363 -0.1808 0.0000 0.0800 0.0514 27 N :g500 -0.1127 0.4575 0.1264 -0.1135 -0.4990 28 N :g500 -0.0182 -0.0904 -0.0261 0.0400 0.0257 29 N :g500 -0.1127 0.4575 -0.1264 -0.1135 -0.4990 30 N :g500 -0.0981 0.3968 0.0000 0.0046 -0.4301 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.2715 -0.5854 0.6210 -0.7094 -0.0000 0.5328 -0.5861 2 N :px 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523 3 N :px 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042 4 N :px 2.6486 3.2285 3.1700 0.7835 0.0000 -2.2029 0.0119 5 N :dxz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276 6 N :dxz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157 7 N :dxz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980 8 N :fxxx 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439 9 N :fxyy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439 10 N :fxzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112 11 N :fxxx 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764 12 N :fxyy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764 13 N :fxzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497 14 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335 15 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335 16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254 Orbital 8 9 10 1 N :px -1.3778 -0.0000 0.4369 2 N :px -5.6614 -0.0000 5.6659 3 N :px 6.6522 0.0000 4.1567 4 N :px -1.1509 0.0000 0.5903 5 N :dxz 0.1730 -0.0000 0.8146 6 N :dxz 4.1744 0.0000 -11.9176 7 N :dxz 1.5663 -0.0000 -1.9059 8 N :fxxx -0.0795 0.0682 -0.0799 9 N :fxyy -0.0795 -0.2047 -0.0799 10 N :fxzz -0.3223 -0.0000 0.8746 11 N :fxxx -1.3788 -0.1783 0.1562 12 N :fxyy -1.3788 0.5349 0.1562 13 N :fxzz -2.5635 -0.0000 1.5548 14 N :g500 -0.0062 0.2036 1.0815 15 N :g500 -0.0062 -0.6107 1.0815 16 N :g500 0.1354 -0.0000 0.2655 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.2715 -0.5854 0.6210 -0.7094 0.0000 0.5328 -0.5861 2 N :py 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523 3 N :py 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042 4 N :py 2.6486 3.2285 3.1700 0.7835 -0.0000 -2.2029 0.0119 5 N :dyz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276 6 N :dyz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157 7 N :dyz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980 8 N :fxxy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439 9 N :fyyy 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439 10 N :fyzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112 11 N :fxxy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764 12 N :fyyy 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764 13 N :fyzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497 14 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335 15 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335 16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254 Orbital 8 9 10 1 N :py -1.3778 0.0000 0.4369 2 N :py -5.6614 -0.0000 5.6659 3 N :py 6.6522 0.0000 4.1567 4 N :py -1.1509 0.0000 0.5903 5 N :dyz 0.1730 -0.0000 0.8146 6 N :dyz 4.1744 0.0000 -11.9176 7 N :dyz 1.5663 -0.0000 -1.9059 8 N :fxxy -0.0795 -0.2047 -0.0799 9 N :fyyy -0.0795 0.0682 -0.0799 10 N :fyzz -0.3223 -0.0000 0.8746 11 N :fxxy -1.3788 0.5349 0.1562 12 N :fyyy -1.3788 -0.1783 0.1562 13 N :fyzz -2.5635 -0.0000 1.5548 14 N :g500 -0.0062 -0.6107 1.0815 15 N :g500 -0.0062 0.2036 1.0815 16 N :g500 0.1354 -0.0000 0.2655 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.0966 -0.1066 0.0961 0.2911 0.0000 0.1377 0.7841 2 N :dxy -0.1524 -0.0712 1.7657 1.4998 -0.0000 2.2219 -8.7824 3 N :dxy 2.0385 -2.0483 1.1135 1.1669 -0.0000 -0.4607 -0.4533 4 N :fxyz -0.0227 0.0998 -0.1262 -0.2859 0.0000 0.2980 2.1048 5 N :fxyz -0.5305 1.8649 -2.0528 -1.8330 0.0000 0.8334 1.9288 6 N :g500 0.0361 -0.0521 0.0632 -0.0290 0.2439 -0.4112 0.6937 7 N :g500 0.0361 -0.0521 0.0632 -0.0290 -0.2439 -0.4112 0.6937 8 N :g500 0.1007 -0.2527 0.2463 0.8997 0.0000 -0.6275 -0.4166 Orbital 8 1 N :dxy -4.6434 2 N :dxy 23.2405 3 N :dxy -0.6931 4 N :fxyz 0.1352 5 N :fxyz -1.6385 6 N :g500 -2.2960 7 N :g500 -2.2960 8 N :g500 -2.0746 Total CPU time used in SIRIUS : 0.58 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Thu Jan 23 20:25:36 2020 Host name : nazare091.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6198 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5110 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -107.9977629326270119 Iter. 1: Coupled cluster CC2 energy : -107.9977404153085843 Iter. 2: Coupled cluster CC2 energy : -107.9988761864236153 Iter. 3: Coupled cluster CC2 energy : -107.9989585371377672 Iter. 4: Coupled cluster CC2 energy : -107.9989357110464283 Iter. 5: Coupled cluster CC2 energy : -107.9989353997679018 Iter. 6: Coupled cluster CC2 energy : -107.9989361089553341 Iter. 7: Coupled cluster CC2 energy : -107.9989361097505167 CC2 energy converged to within 0.10D-07 is -107.998936109751 Final 2-norm of the CC vector function: 3.12524518D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6623185511 Total MP2 energy: -107.9977629326 Total CC2 energy: -107.9989361098 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6260478387 17.0356282721 2 0.6427521961 17.4901769591 3 0.7292833971 19.8448107159 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.372888271073663 @@ 1 2 -107.356183913679374 @@ 1 3 -107.269652712668801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4442 % Double Excitation Contribution : 3.5558 % ||T1||/||T2|| : 5.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.204680 | | 1 1 | 2 2 | 29 | | -0.210635 | | 5 5 | 1 1 | 85 | | 0.929830 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.053174 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.053719 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.039330 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.050542 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.039330 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.050542 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.041209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2389 % Double Excitation Contribution : 3.7611 % ||T1||/||T2|| : 5.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.945292 | | 5 5 | 1 1 | 85 | | -0.207094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.061107 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058810 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.048473 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.048473 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6890 % Double Excitation Contribution : 4.3110 % ||T1||/||T2|| : 4.7113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.938212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.075830 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.050226 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.051675 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.051675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041526 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5615771098 15.2812904973 2 0.6260553315 17.0358321632 3 0.7169978207 19.5105031766 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.437358999988575 @@ 1 2 -107.372880778211595 @@ 1 3 -107.281938289055830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3398 % Double Excitation Contribution (+/-): 0.2126 % / 0.4477 % ||T1||/||T2|| : 12.2663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.690531 | | 5 5 | 1 1 | 85 | | -0.687933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.003727 | | 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | 0.003790 | | 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | -0.003400 | | 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003632 | | 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | -0.003501 | | 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | 0.005312 | | 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.011998 | | 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004493 | | 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | -0.003674 | | 2 1 2 1 | 1 1 1 1 | 55 1 | (+) 1486 | 0.003441 | | 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003872 | | 2 1 2 1 | 3 1 1 1 | 57 1 | (-) 1597 | -0.003364 | | 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.012011 | | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.010601 | | 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | 0.005710 | | 2 1 2 1 | 2 1 1 2 | 56 28 | (-) 1568 | 0.003940 | | 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | 0.007605 | | 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | 0.007901 | | 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003591 | | 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.003812 | | 2 1 2 1 | 1 2 1 2 | 55 29 | (+) 1514 | -0.003453 | | 3 1 3 1 | 1 1 1 1 | 70 1 | (+) 2416 | 0.003441 | | 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.003872 | | 3 1 3 1 | 3 1 1 1 | 72 1 | (-) 2557 | -0.003364 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.012011 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.010601 | | 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | 0.005710 | | 3 1 3 1 | 2 1 1 2 | 71 28 | (-) 2513 | 0.003940 | | 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | 0.007605 | | 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | 0.007901 | | 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003591 | | 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.003812 | | 3 1 3 1 | 1 2 1 2 | 70 29 | (+) 2444 | -0.003453 | | 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003550 | | 5 1 5 1 | 1 1 1 1 | 85 1 | (-) 3571 | -0.003411 | | 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.003810 | | 5 1 5 1 | 6 1 1 1 | 90 1 | (+) 4006 | -0.003519 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.013647 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.005886 | | 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | 0.003451 | | 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | 0.007178 | | 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.004569 | | 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.008916 | | 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | 0.007493 | | 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005181 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.006494 | | 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.005556 | | 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | 0.011475 | | 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | 0.010466 | | 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | -0.009000 | | 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | -0.004744 | | 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | -0.004864 | | 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | 0.005816 | | 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | 0.010466 | | 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | -0.009000 | | 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | -0.004744 | | 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | -0.004864 | | 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | 0.005816 | | 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.007819 | | 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | -0.009818 | | 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | -0.006811 | | 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | -0.004711 | | 1 2 2 1 | 3 1 1 2 | 33 16 | (-) 6872 | 0.003405 | | 4 2 3 1 | 1 1 1 2 | 58 16 | (-) 7997 | -0.003405 | | 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | -0.004896 | | 6 2 5 1 | 1 1 1 2 | 66 16 | (-) 8489 | -0.003806 | | 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | 0.004706 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.004936 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.005835 | | 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.007410 | | 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.005590 | | 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | -0.004399 | | 6 6 5 5 | 2 1 1 1 | 67 66 | (-) 8605 | 0.003850 | | 4 3 2 1 | 1 1 1 2 | 31 16 | (-) 10130 | -0.003405 | | 1 3 3 1 | 3 1 1 2 | 41 16 | (-) 10485 | -0.003405 | | 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | -0.004896 | | 7 3 5 1 | 1 1 1 2 | 66 16 | (-) 11810 | -0.003806 | | 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | 0.004706 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.004936 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.005835 | | 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.007410 | | 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.005590 | | 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | -0.004399 | | 7 7 5 5 | 2 1 1 1 | 67 66 | (-) 11926 | 0.003850 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.004879 | | 5 5 1 1 | 3 1 2 2 | 31 29 | (-) 14949 | -0.003451 | | 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | -0.006395 | | 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | -0.005530 | | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | -0.003267 | | 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | 0.004796 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.004888 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.008792 | | 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | 0.008128 | | 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | 0.012606 | | 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.004649 | | 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.005535 | | 6 5 2 1 | 4 1 1 2 | 60 29 | (-) 16254 | 0.003402 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | -0.003267 | | 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | 0.004796 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.004888 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.008792 | | 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | 0.008128 | | 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | 0.012606 | | 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.004649 | | 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.005535 | | 7 5 3 1 | 4 1 1 2 | 76 29 | (-) 17334 | 0.003402 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.004950 | | 1 5 5 1 | 2 1 1 2 | 90 29 | (-) 18489 | -0.003911 | | 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.005065 | | 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | -0.006803 | | 1 5 5 1 | 8 1 1 2 | 96 29 | (-) 19044 | 0.003908 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.004666 | | 1 5 5 1 | 1 3 1 2 | 89 31 | (-) 18402 | -0.003659 | | 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | -0.006912 | | 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.005964 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.008709 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.012540 | | 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | -0.005481 | | 1 6 5 2 | 1 4 1 1 | 89 60 | (-) 18431 | 0.003405 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.008709 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.012540 | | 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | -0.005481 | | 1 7 5 3 | 1 4 1 1 | 89 76 | (-) 18447 | 0.003405 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.003338 | | 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | -0.005233 | | 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007113 | | 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | -0.004150 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.004662 | | 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | -0.005415 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.004662 | | 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | -0.005415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5535 % Double Excitation Contribution (+/-): 0.4204 % / 1.0261 % ||T1||/||T2|| : 8.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.679929 | | 1 1 | 2 2 | 29 | | -0.297277 | | 5 5 | 1 1 | 85 | | 0.649727 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.036416 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.024682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5846 % Double Excitation Contribution (+/-): 0.4016 % / 1.0137 % ||T1||/||T2|| : 8.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.932186 | | 5 5 | 1 1 | 85 | | 0.259863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.027894 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.028048 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.025658 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.025658 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.024475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023794 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6145983386 16.7240715257 2 0.6304828895 17.1563121444 3 0.8593537447 23.3842049181 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.384337771178750 @@ 2 2 -107.368453220235239 @@ 2 3 -107.139582365093531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5336 % Double Excitation Contribution : 3.4664 % ||T1||/||T2|| : 5.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.234708 | | 6 5 | 1 1 | 66 | | 0.934844 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.051211 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.040433 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047220 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046296 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046873 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.049027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1221 % Double Excitation Contribution : 3.8779 % ||T1||/||T2|| : 4.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.938362 | | 6 5 | 1 1 | 66 | | -0.240341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076553 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.043878 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.039580 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.049889 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.041249 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.039874 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.049772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6495 % Double Excitation Contribution : 3.3505 % ||T1||/||T2|| : 5.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.963906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058463 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047420 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045836 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.057140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036609 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5376729826 14.6308261100 2 0.6212224093 16.9043216596 3 0.8478862067 23.0721573370 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.461263127109817 @@ 2 2 -107.377713700440950 @@ 2 3 -107.151049903043670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.1856 % / 0.5653 % ||T1||/||T2|| : 11.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.914483 | | 6 5 | 2 1 | 67 | | -0.349018 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.017861 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021838 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.017828 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7758 % Double Excitation Contribution (+/-): 0.3371 % / 0.8871 % ||T1||/||T2|| : 8.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.969972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026417 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.022998 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025285 | | 6 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | 0.022194 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8595 % Double Excitation Contribution (+/-): 0.3568 % / 0.7836 % ||T1||/||T2|| : 9.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.927265 | | 6 5 | 2 1 | 67 | | 0.262303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024160 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022552 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.021689 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.023867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021359 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6145983386 16.7240715257 2 0.6304828895 17.1563121444 3 0.8593537447 23.3842049181 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.384337771178693 @@ 3 2 -107.368453220234770 @@ 3 3 -107.139582365093489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5336 % Double Excitation Contribution : 3.4664 % ||T1||/||T2|| : 5.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.234708 | | 7 5 | 1 1 | 66 | | 0.934844 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.051211 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.040433 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046873 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.049027 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046296 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1221 % Double Excitation Contribution : 3.8779 % ||T1||/||T2|| : 4.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.938362 | | 7 5 | 1 1 | 66 | | -0.240341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076553 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.043878 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.039874 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.049772 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.041249 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.039580 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.049889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6495 % Double Excitation Contribution : 3.3505 % ||T1||/||T2|| : 5.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.963906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047420 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058463 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045836 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.057140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036609 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5376729826 14.6308261100 2 0.6212224093 16.9043216596 3 0.8478862067 23.0721573370 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.461263127109802 @@ 3 2 -107.377713700440509 @@ 3 3 -107.151049903043642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.1856 % / 0.5653 % ||T1||/||T2|| : 11.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.914483 | | 7 5 | 2 1 | 67 | | -0.349018 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.017861 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020040 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.017828 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7758 % Double Excitation Contribution (+/-): 0.3371 % / 0.8871 % ||T1||/||T2|| : 8.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.969972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026417 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.022998 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025115 | | 7 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | 0.022194 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8595 % Double Excitation Contribution (+/-): 0.3568 % / 0.7836 % ||T1||/||T2|| : 9.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.927265 | | 7 5 | 2 1 | 67 | | 0.262303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022552 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024160 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.021689 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.023867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021359 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8691058132 23.6495722034 2 0.8736137889 23.7722404609 3 1.0112199906 27.5166956855 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.129830296503727 @@ 4 2 -107.125322320849037 @@ 4 3 -106.987716119132401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7276 % Double Excitation Contribution : 3.2724 % ||T1||/||T2|| : 5.4368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.690867 | | 3 2 | 1 1 | 17 | | 0.690867 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042072 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039135 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042356 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039135 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.042356 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7801 % Double Excitation Contribution : 3.2199 % ||T1||/||T2|| : 5.4824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.691934 | | 3 2 | 1 1 | 17 | | 0.691934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.037085 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.037085 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042427 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.037085 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.042427 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.037085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4456 % Double Excitation Contribution : 3.5544 % ||T1||/||T2|| : 5.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.977458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.053520 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.041909 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.047902 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.047902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8607797439 23.4230083327 2 0.8746690552 23.8009557187 3 0.9962274191 27.1087270605 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.138156365802701 @@ 4 2 -107.124267054510454 @@ 4 3 -107.002708690692259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9433 % Double Excitation Contribution (+/-): 0.3189 % / 0.7378 % ||T1||/||T2|| : 9.6764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695286 | | 3 2 | 1 1 | 17 | | 0.695286 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020940 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8576 % Double Excitation Contribution (+/-): 0.3341 % / 0.8083 % ||T1||/||T2|| : 9.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.699402 | | 3 2 | 1 1 | 17 | | 0.699402 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021462 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.021462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9739 % Double Excitation Contribution (+/-): 0.2575 % / 0.7686 % ||T1||/||T2|| : 9.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.984635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.021685 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.020654 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.023763 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.023763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020260 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6013690899 16.3640853565 2 0.6333970831 17.2356113848 3 0.7116149702 19.3640283646 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.397567019879091 @@ 5 2 -107.365539026683862 @@ 5 3 -107.287321139516180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4698 % Double Excitation Contribution : 3.5302 % ||T1||/||T2|| : 5.2275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.877380 | | 5 1 | 1 2 | 29 | | -0.405532 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.050153 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.040439 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.040439 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.053808 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.087437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6078 % Double Excitation Contribution : 4.3922 % ||T1||/||T2|| : 4.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.386754 | | 1 5 | 2 1 | 90 | | -0.326392 | | 5 1 | 1 2 | 29 | | 0.831129 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073135 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.051291 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047661 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047661 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.043558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0667 % Double Excitation Contribution : 3.9333 % ||T1||/||T2|| : 4.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.919791 | | 5 1 | 1 2 | 29 | | 0.282245 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.050331 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.040730 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.040730 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.050331 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.069297 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049214 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.054049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039665 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5576179073 15.1735551178 2 0.6291253937 17.1193728040 3 0.7033624421 19.1394656514 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.441318202452493 @@ 5 2 -107.369810716059959 @@ 5 3 -107.295573667631032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1786 % / 0.4760 % ||T1||/||T2|| : 12.3197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.839831 | | 5 1 | 1 2 | 29 | | -0.502064 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017118 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6132 % Double Excitation Contribution (+/-): 0.3827 % / 1.0041 % ||T1||/||T2|| : 8.4327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.488331 | | 1 5 | 2 1 | 90 | | -0.395794 | | 5 1 | 1 2 | 29 | | 0.760522 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.032328 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.3566 % / 0.9487 % ||T1||/||T2|| : 8.6955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.902623 | | 5 1 | 1 2 | 29 | | 0.356343 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.024752 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.024752 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.032151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5919751100 16.1084621606 2 0.6216558391 16.9161158854 3 0.8884967870 24.1772274414 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.406960999764607 @@ 6 2 -107.377280270602398 @@ 6 3 -107.110439322714427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3327 % Double Excitation Contribution : 3.6673 % ||T1||/||T2|| : 5.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.659603 | | 6 1 | 1 2 | 17 | | 0.702666 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.040792 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.047568 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.040366 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.043865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5918 % Double Excitation Contribution : 3.4082 % ||T1||/||T2|| : 5.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.722312 | | 6 1 | 1 2 | 17 | | -0.625449 | | 6 1 | 2 2 | 18 | | 0.210651 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.040742 | | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.038472 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.038935 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.039110 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.039437 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.042010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1824 % Double Excitation Contribution : 3.8176 % ||T1||/||T2|| : 5.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.968304 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051280 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.067907 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043865 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.062857 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039077 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5568023461 15.1513625692 2 0.6091318227 16.5753200614 3 0.8785128155 23.9055497570 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.442133763631801 @@ 6 2 -107.389804287071314 @@ 6 3 -107.120423294210553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.2312 % / 0.6399 % ||T1||/||T2|| : 10.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.270345 | | 6 1 | 1 2 | 17 | | 0.891949 | | 6 1 | 2 2 | 18 | | -0.335324 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.019536 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.021500 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.020440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9608 % Double Excitation Contribution (+/-): 0.2591 % / 0.7801 % ||T1||/||T2|| : 9.7587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.949098 | | 6 1 | 1 2 | 17 | | -0.231563 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.024275 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.024337 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.4048 % / 0.8839 % ||T1||/||T2|| : 8.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.880356 | | 6 1 | 2 2 | 18 | | -0.399762 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023088 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024155 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.025419 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028552 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5919751100 16.1084621606 2 0.6216558391 16.9161158854 3 0.8884967870 24.1772274414 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.406960999764379 @@ 7 2 -107.377280270602114 @@ 7 3 -107.110439322714413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3327 % Double Excitation Contribution : 3.6673 % ||T1||/||T2|| : 5.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.659603 | | 7 1 | 1 2 | 17 | | 0.702666 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.040792 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.047568 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.040366 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.043865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5918 % Double Excitation Contribution : 3.4082 % ||T1||/||T2|| : 5.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.722312 | | 7 1 | 1 2 | 17 | | -0.625449 | | 7 1 | 2 2 | 18 | | 0.210651 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.038935 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.040742 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.039437 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.038472 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.039110 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.042010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1824 % Double Excitation Contribution : 3.8176 % ||T1||/||T2|| : 5.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.968304 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.062857 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043865 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051280 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058547 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.067907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039077 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5568023461 15.1513625692 2 0.6091318227 16.5753200615 3 0.8785128155 23.9055497570 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.442133763631773 @@ 7 2 -107.389804287070859 @@ 7 3 -107.120423294210426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.2312 % / 0.6399 % ||T1||/||T2|| : 10.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.270345 | | 7 1 | 1 2 | 17 | | 0.891949 | | 7 1 | 2 2 | 18 | | -0.335324 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.021500 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.019536 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.020440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9608 % Double Excitation Contribution (+/-): 0.2591 % / 0.7801 % ||T1||/||T2|| : 9.7587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.949098 | | 7 1 | 1 2 | 17 | | -0.231563 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.024337 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.024275 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.4048 % / 0.8839 % ||T1||/||T2|| : 8.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.880356 | | 7 1 | 2 2 | 18 | | -0.399762 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.025419 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028552 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023088 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026648 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8264992664 22.4901890861 2 0.8305932484 22.6015920057 3 0.9899889052 26.9389684644 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.172436843391580 @@ 8 2 -107.168342861304836 @@ 8 3 -107.008947204500515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5107 % Double Excitation Contribution : 2.4893 % ||T1||/||T2|| : 6.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.651046 | | 6 3 | 2 1 | 34 | | 0.247601 | | 7 2 | 1 1 | 17 | | 0.651046 | | 7 2 | 2 1 | 18 | | -0.247601 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.006368 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.006750 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.007172 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008205 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.008341 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008205 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.006368 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.006750 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.007172 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.008341 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006795 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006377 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.013408 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.012498 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010766 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008576 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013408 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.012498 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010407 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008411 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013652 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.010766 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011164 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007841 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.011164 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007841 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.006512 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.006512 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006795 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006377 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010766 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.010766 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008576 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013408 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.012498 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010407 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.013408 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.012498 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008411 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013652 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.011164 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007841 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011164 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007841 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.006512 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.006512 | | 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.007402 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006368 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.009790 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006750 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015865 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008881 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.025756 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014463 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015579 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.027743 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015619 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007172 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014231 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016681 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006667 | | 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007288 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.024265 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010139 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.019492 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007605 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.010888 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007036 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.011514 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.030476 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018063 | | 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.007402 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.006368 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.009790 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006750 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015579 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006667 | | 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.007288 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.030476 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.018063 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015865 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.027743 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015619 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007172 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014231 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.016681 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008881 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024265 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.010139 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.019492 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007605 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.010888 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007036 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.011514 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.025756 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.006311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2403 % Double Excitation Contribution : 2.7597 % ||T1||/||T2|| : 5.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.656969 | | 6 3 | 2 1 | 34 | | -0.229782 | | 7 2 | 1 1 | 17 | | 0.656969 | | 7 2 | 2 1 | 18 | | -0.229782 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.007769 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008383 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.006649 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009203 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007127 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007769 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008383 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007127 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.006649 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009203 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006862 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.010205 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011345 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.010779 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016410 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013425 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012533 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.025943 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.017062 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.007520 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.015984 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016032 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.009152 | | 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | 0.008721 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011259 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007786 | | 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | -0.008454 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006862 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010779 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.016410 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013425 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.012533 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.025943 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017062 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.007520 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.010205 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011345 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.015984 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.016032 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.009152 | | 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | 0.008721 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.011259 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007786 | | 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | -0.008454 | | 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.007570 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.010010 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006780 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.016252 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008977 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.027302 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.016201 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015688 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.028664 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015975 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007229 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014477 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017159 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007267 | | 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007528 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.025058 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010473 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.020029 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007898 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011117 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007138 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.011770 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.031207 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018389 | | 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | 0.007570 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.010010 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006780 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.015688 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007267 | | 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | -0.007528 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031207 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018389 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.016252 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.028664 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015975 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007229 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.014477 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.017159 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.008977 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.025058 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010473 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020029 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007898 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.011117 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007138 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.011770 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.027302 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.016201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.006645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9037 % Double Excitation Contribution : 3.0963 % ||T1||/||T2|| : 5.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.981404 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.035913 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.047158 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.047158 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.045298 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.035913 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.042850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035193 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7994943611 21.7553482338 2 0.8269812008 22.5033031895 3 0.9793911381 26.6505885504 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.199441748642528 @@ 8 2 -107.171954908946290 @@ 8 3 -107.019544971662015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.2100 % / 0.5164 % ||T1||/||T2|| : 11.6904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.635973 | | 6 3 | 2 1 | 34 | | -0.282400 | | 7 2 | 1 1 | 17 | | 0.635973 | | 7 2 | 2 1 | 18 | | -0.282400 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003441 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003506 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003506 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003441 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009589 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008367 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003926 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006165 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006023 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003631 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004842 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005384 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004754 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004046 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006491 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004378 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008734 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008030 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004420 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004847 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004378 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003631 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004842 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005384 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004754 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006165 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006023 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004046 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006491 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004847 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008030 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004420 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008734 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004045 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.003497 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005603 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004636 | | 8 1 1 1 | 8 6 1 2 | 8 33 | (+) 21456 | -0.003426 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007630 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004019 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012018 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006842 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007329 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.011001 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.012745 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005477 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007333 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003468 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005254 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006791 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007097 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007775 | | 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | 0.003461 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011183 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004613 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009146 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005149 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005492 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013947 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007903 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004045 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | -0.003497 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005603 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004636 | | 8 2 1 2 | 8 11 1 1 | 8 65 | (+) 23248 | -0.003426 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008367 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007329 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003926 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.003461 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013947 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007903 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007630 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.011001 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.012745 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005477 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007333 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003468 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005254 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006791 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007097 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007775 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004019 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011183 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004613 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009146 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005149 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005492 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009589 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012018 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.003409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0833 % Double Excitation Contribution (+/-): 0.2556 % / 0.6611 % ||T1||/||T2|| : 10.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.656236 | | 6 3 | 2 1 | 34 | | -0.249625 | | 7 2 | 1 1 | 17 | | -0.656236 | | 7 2 | 2 1 | 18 | | 0.249625 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003877 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010189 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.009371 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004346 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005160 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005678 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.008284 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005160 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005678 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.012915 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008617 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | -0.004014 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008480 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.008048 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.006076 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008110 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.006076 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004770 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009305 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004393 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.008481 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004556 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.004393 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008284 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005160 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.005678 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.012915 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008617 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | 0.004014 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005160 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005678 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.008048 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.008110 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004770 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004393 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008481 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004556 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.004393 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009305 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004333 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005972 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004934 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.008144 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004210 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.013389 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008008 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007703 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011931 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.013985 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005804 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007874 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.005493 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.007173 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007637 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008407 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.012233 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005110 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.009824 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003838 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.005487 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005803 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014956 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.008386 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004333 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005972 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004934 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.009371 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007703 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004346 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014956 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008386 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.008144 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.011931 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.013985 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005804 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007874 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005493 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007173 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007637 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008407 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004210 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.012233 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005110 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009824 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003838 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005487 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005803 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010189 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013389 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.008008 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.003830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1255 % Double Excitation Contribution (+/-): 0.2011 % / 0.6735 % ||T1||/||T2|| : 10.6466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.982411 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.023179 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.023179 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018703 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -107.9989361097505167 Iter. 1: Coupled cluster CCSD energy : -108.0033076976666990 Iter. 2: Coupled cluster CCSD energy : -108.0073409709415273 Iter. 3: Coupled cluster CCSD energy : -108.0072974379180835 Iter. 4: Coupled cluster CCSD energy : -108.0072979347132218 Iter. 5: Coupled cluster CCSD energy : -108.0073062550177667 Iter. 6: Coupled cluster CCSD energy : -108.0073063345066089 Iter. 7: Coupled cluster CCSD energy : -108.0073064189178638 Iter. 8: Coupled cluster CCSD energy : -108.0073064411930091 Iter. 9: Coupled cluster CCSD energy : -108.0073064298807566 Iter. 10: Coupled cluster CCSD energy : -108.0073064295535943 CCSD energy converged to within 0.10D-07 is -108.007306429554 Final 2-norm of the CC vector function: 1.32374803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6623185511 Total RSTAR energy: -107.9989361098 Total CCSD energy: -108.0073064296 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6275577702 17.0767156000 2 0.6436239374 17.5138982473 3 0.7320536317 19.9201926345 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.379748659310692 @@ 1 2 -107.363682492152677 @@ 1 3 -107.275252797853199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8672 % Double Excitation Contribution : 4.1328 % ||T1||/||T2|| : 4.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.217840 | | 5 5 | 1 1 | 85 | | 0.940998 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.065725 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057689 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.051588 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.051588 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.043833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5792 % Double Excitation Contribution : 4.4208 % ||T1||/||T2|| : 4.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.063934 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058926 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.053881 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.053881 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.045092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2376 % Double Excitation Contribution : 4.7624 % ||T1||/||T2|| : 4.4719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.927625 | | 5 5 | 1 1 | 85 | | 0.204570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.079591 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.045668 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.050479 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.054863 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.054863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043646 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5602772014 15.2459181920 2 0.6287490618 17.1091322935 3 0.7195903141 19.5810485116 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.447029228131456 @@ 1 2 -107.378557367707756 @@ 1 3 -107.287716115422342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2106 % Double Excitation Contribution (+/-): 0.2222 % / 0.5671 % ||T1||/||T2|| : 11.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.693165 | | 5 5 | 1 1 | 85 | | -0.683465 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.020135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.3416 % / 1.1547 % ||T1||/||T2|| : 8.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.672780 | | 1 1 | 2 2 | 29 | | -0.328291 | | 5 5 | 1 1 | 85 | | 0.641240 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.038727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.3244 % / 1.1424 % ||T1||/||T2|| : 8.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.919177 | | 5 5 | 1 1 | 85 | | 0.286698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.027843 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.031817 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.027339 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.027339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024223 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6121524343 16.6575150848 2 0.6310895383 17.1728198984 3 0.8577197488 23.3397416286 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.395153995253267 @@ 2 2 -107.376216891224630 @@ 2 3 -107.149586680772288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4737 % Double Excitation Contribution : 4.5263 % ||T1||/||T2|| : 4.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.266774 | | 6 5 | 1 1 | 66 | | 0.919735 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058966 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.043472 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050459 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046764 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.056152 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5798 % Double Excitation Contribution : 4.4202 % ||T1||/||T2|| : 4.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.927002 | | 6 5 | 1 1 | 66 | | -0.266867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.080467 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.047535 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.053823 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.053887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution : 4.0223 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.960277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.053335 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.041221 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048567 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.060630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5359198191 14.5831201022 2 0.6205522332 16.8860852394 3 0.8462954990 23.0288719775 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.471386610493767 @@ 2 2 -107.386754196375108 @@ 2 3 -107.161010930589669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0772 % Double Excitation Contribution (+/-): 0.1628 % / 0.7599 % ||T1||/||T2|| : 10.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.910400 | | 6 5 | 2 1 | 67 | | -0.351161 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.019881 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024829 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.020829 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6452 % Double Excitation Contribution (+/-): 0.2980 % / 1.0568 % ||T1||/||T2|| : 8.5329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.966925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028652 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.026547 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.027580 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.027405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7411 % Double Excitation Contribution (+/-): 0.3146 % / 0.9443 % ||T1||/||T2|| : 8.8564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.931838 | | 6 5 | 2 1 | 67 | | 0.244591 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.024101 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.024091 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022440 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6121524343 16.6575150848 2 0.6310895383 17.1728198984 3 0.8577197488 23.3397416286 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.395153995253253 @@ 3 2 -107.376216891224516 @@ 3 3 -107.149586680772359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4737 % Double Excitation Contribution : 4.5263 % ||T1||/||T2|| : 4.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.266774 | | 7 5 | 1 1 | 66 | | 0.919735 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058966 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.043472 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.056152 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055755 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046764 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5798 % Double Excitation Contribution : 4.4202 % ||T1||/||T2|| : 4.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.927002 | | 7 5 | 1 1 | 66 | | -0.266867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.080467 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.047535 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.053887 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.053823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution : 4.0223 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.960277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.041221 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.053335 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048567 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.060630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040111 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5359198191 14.5831201022 2 0.6205522332 16.8860852394 3 0.8462954990 23.0288719775 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.471386610493752 @@ 3 2 -107.386754196374980 @@ 3 3 -107.161010930589654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0772 % Double Excitation Contribution (+/-): 0.1628 % / 0.7599 % ||T1||/||T2|| : 10.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.910400 | | 7 5 | 2 1 | 67 | | -0.351161 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.019881 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021454 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.020829 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6452 % Double Excitation Contribution (+/-): 0.2980 % / 1.0568 % ||T1||/||T2|| : 8.5329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.966925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028652 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.026547 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.027405 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.027580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7411 % Double Excitation Contribution (+/-): 0.3146 % / 0.9443 % ||T1||/||T2|| : 8.8564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.931838 | | 7 5 | 2 1 | 67 | | 0.244591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.024101 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.024091 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022440 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8666112399 23.5816914108 2 0.8705632831 23.6892319759 3 1.0037409323 27.3131801563 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.140695189607641 @@ 4 2 -107.136743146440537 @@ 4 3 -107.003565497245347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1399 % Double Excitation Contribution : 3.8601 % ||T1||/||T2|| : 4.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.688426 | | 3 2 | 1 1 | 17 | | 0.688426 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.043332 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.043332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0981 % Double Excitation Contribution : 3.9019 % ||T1||/||T2|| : 4.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.689078 | | 3 2 | 1 1 | 17 | | 0.689078 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042774 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5861 % Double Excitation Contribution : 5.4139 % ||T1||/||T2|| : 4.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.968299 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.063712 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.058931 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054377 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194511 Printed all double excitations greater than 0.046536 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8577817749 23.3414294455 2 0.8716824705 23.7196866145 3 0.9907340410 26.9592446396 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.149524654640075 @@ 4 2 -107.135623959030724 @@ 4 3 -107.016572388552859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.2927 % / 0.9058 % ||T1||/||T2|| : 9.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.694524 | | 3 2 | 1 1 | 17 | | 0.694524 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022068 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.3023 % / 0.9826 % ||T1||/||T2|| : 8.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.698492 | | 3 2 | 1 1 | 17 | | 0.698492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005964 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005742 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006930 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005742 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006930 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004779 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008083 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005730 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.010624 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012535 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.013545 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005742 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006930 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005742 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006930 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005479 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005479 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007030 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.009541 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005289 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006650 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005457 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004779 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.008083 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.012535 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.005730 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.010624 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013545 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007030 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009541 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005457 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005289 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006650 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006304 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005187 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018233 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.009747 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009927 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004811 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015150 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007043 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.007451 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009831 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009922 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004994 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005063 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014681 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022303 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.007346 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.007281 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005063 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.006250 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009975 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012314 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005898 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013923 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018788 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006079 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.008508 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009858 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013802 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.007441 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005063 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006304 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005187 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.015150 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.007451 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009922 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.007043 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.014681 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022303 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007346 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.007281 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005063 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018233 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.009747 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009927 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004811 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.006250 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009975 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012314 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005898 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013923 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.018788 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006079 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008508 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009858 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013802 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.007441 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009831 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.004994 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004756 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.011606 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013359 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004756 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.011606 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013359 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.004950 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | 0.004655 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.004950 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.004534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6926 % Double Excitation Contribution (+/-): 0.2444 % / 1.0630 % ||T1||/||T2|| : 8.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.983209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.025330 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.023911 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027669 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022868 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6000768568 16.3289219069 2 0.6363170003 17.3150663757 3 0.7138085440 19.4237185427 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.407229572715494 @@ 5 2 -107.370989429209246 @@ 5 3 -107.293497885569010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5111 % Double Excitation Contribution : 4.4889 % ||T1||/||T2|| : 4.6127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.865696 | | 5 1 | 1 2 | 29 | | -0.416014 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.054349 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063204 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.095114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1213 % Double Excitation Contribution : 4.8787 % ||T1||/||T2|| : 4.4156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.391181 | | 1 5 | 2 1 | 90 | | -0.365623 | | 5 1 | 1 2 | 29 | | 0.809400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070410 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053838 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.048507 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.048507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4398 % Double Excitation Contribution : 4.5602 % ||T1||/||T2|| : 4.5748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.899287 | | 5 1 | 1 2 | 29 | | 0.321062 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052188 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052188 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.074644 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.045664 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.057913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042709 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5562105639 15.1352593557 2 0.6310695439 17.1722758227 3 0.7058447061 19.2070114907 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.451095865662538 @@ 5 2 -107.376236885636615 @@ 5 3 -107.301461723436418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2129 % Double Excitation Contribution (+/-): 0.1565 % / 0.6306 % ||T1||/||T2|| : 11.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.837903 | | 5 1 | 1 2 | 29 | | -0.502913 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.018851 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.018851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5666 % Double Excitation Contribution (+/-): 0.2917 % / 1.1417 % ||T1||/||T2|| : 8.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.481792 | | 1 5 | 2 1 | 90 | | -0.437114 | | 5 1 | 1 2 | 29 | | 0.740986 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.030648 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5958 % Double Excitation Contribution (+/-): 0.2896 % / 1.1147 % ||T1||/||T2|| : 8.3793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.880294 | | 5 1 | 1 2 | 29 | | 0.394751 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.025712 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.025712 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.036110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5899648131 16.0537592009 2 0.6216981257 16.9172665600 3 0.8893720182 24.2010436936 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.417341616407313 @@ 6 2 -107.385608303891075 @@ 6 3 -107.117934411324597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3863 % Double Excitation Contribution : 4.6137 % ||T1||/||T2|| : 4.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.658061 | | 6 1 | 1 2 | 17 | | 0.696308 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.056183 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.049549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9184 % Double Excitation Contribution : 4.0816 % ||T1||/||T2|| : 4.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.720561 | | 6 1 | 1 2 | 17 | | -0.619327 | | 6 1 | 2 2 | 18 | | 0.218159 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.047636 | | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.041319 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.041705 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.045087 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.044436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.962442 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.041714 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.068563 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048098 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060360 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5552365965 15.1087563554 2 0.6077461592 16.5376142392 3 0.8795821388 23.9346475229 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.452069833030180 @@ 6 2 -107.399560270386203 @@ 6 3 -107.127724290760611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9870 % Double Excitation Contribution (+/-): 0.2005 % / 0.8126 % ||T1||/||T2|| : 9.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.283895 | | 6 1 | 1 2 | 17 | | 0.885569 | | 6 1 | 2 2 | 18 | | -0.338494 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.020861 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.024725 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.2092 % / 1.0095 % ||T1||/||T2|| : 9.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.944608 | | 6 1 | 1 2 | 17 | | -0.237453 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026159 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026163 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.036795 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.3282 % / 1.0175 % ||T1||/||T2|| : 8.5622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.875872 | | 6 1 | 2 2 | 18 | | -0.404566 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023692 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029760 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5899648131 16.0537592009 2 0.6216981257 16.9172665600 3 0.8893720182 24.2010436936 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.417341616407242 @@ 7 2 -107.385608303890990 @@ 7 3 -107.117934411324768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3863 % Double Excitation Contribution : 4.6137 % ||T1||/||T2|| : 4.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.658061 | | 7 1 | 1 2 | 17 | | 0.696308 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.056183 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.049549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9184 % Double Excitation Contribution : 4.0816 % ||T1||/||T2|| : 4.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.720561 | | 7 1 | 1 2 | 17 | | -0.619327 | | 7 1 | 2 2 | 18 | | 0.218159 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.041705 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.047636 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.041319 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.045087 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.044436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.962442 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060360 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048098 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.041714 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.049422 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.068563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5552365965 15.1087563554 2 0.6077461592 16.5376142392 3 0.8795821388 23.9346475229 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.452069833030166 @@ 7 2 -107.399560270386075 @@ 7 3 -107.127724290760597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9870 % Double Excitation Contribution (+/-): 0.2005 % / 0.8126 % ||T1||/||T2|| : 9.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.283895 | | 7 1 | 1 2 | 17 | | 0.885569 | | 7 1 | 2 2 | 18 | | -0.338494 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.024725 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.020861 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.2092 % / 1.0095 % ||T1||/||T2|| : 9.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.944608 | | 7 1 | 1 2 | 17 | | -0.237453 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026163 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026159 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.036795 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.3282 % / 1.0175 % ||T1||/||T2|| : 8.5622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.875872 | | 7 1 | 2 2 | 18 | | -0.404566 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029760 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028534 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8240904330 22.4246413973 2 0.8256214968 22.4663037603 3 0.9844569797 26.7884371137 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.183215996510725 @@ 8 2 -107.181684932793431 @@ 8 3 -107.022849449818963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0845 % Double Excitation Contribution : 2.9155 % ||T1||/||T2|| : 5.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.647055 | | 6 3 | 2 1 | 34 | | 0.253498 | | 7 2 | 1 1 | 17 | | 0.647055 | | 7 2 | 2 1 | 18 | | -0.253498 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007474 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008396 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010485 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007540 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008734 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.008836 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007540 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008333 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007540 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008333 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008734 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007474 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008396 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010485 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.008836 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007540 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.013775 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.013870 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007601 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013722 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009323 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.014760 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013775 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.013870 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007601 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015638 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008407 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.016781 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007461 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.013722 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009323 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.007534 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.013001 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010176 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.013001 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010176 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008378 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007116 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008378 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007116 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007912 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007683 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007601 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013722 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.013722 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009323 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014760 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013775 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.013870 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.015638 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.013775 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.013870 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008407 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.016781 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007461 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007601 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009323 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.013001 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010176 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007116 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013001 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010176 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008378 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007116 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008378 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.007534 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007912 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007683 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007474 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008135 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008396 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.014297 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007540 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010132 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021667 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.013450 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.013536 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026837 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015513 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010485 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014560 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017190 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007540 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007088 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.024744 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009626 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.021138 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008333 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.010941 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007354 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.012953 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.027645 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018272 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007474 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008135 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008396 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.013536 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007540 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007088 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.027645 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.018272 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.014297 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026837 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015513 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010485 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014560 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.017190 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007540 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010132 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024744 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009626 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.021138 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008333 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.010941 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007354 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.012953 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.021667 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.013450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.006830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2168 % Double Excitation Contribution : 3.7832 % ||T1||/||T2|| : 5.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.650297 | | 6 3 | 2 1 | 34 | | -0.237132 | | 7 2 | 1 1 | 17 | | 0.650297 | | 7 2 | 2 1 | 18 | | -0.237132 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.044862 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.044862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5030 % Double Excitation Contribution : 4.4970 % ||T1||/||T2|| : 4.6084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.973955 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052414 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052414 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.049322 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.054508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042412 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7967217561 21.6799018130 2 0.8211624035 22.3449656616 3 0.9726869892 26.4681593794 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.210584673476774 @@ 8 2 -107.186144026009146 @@ 8 3 -107.034619440344031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2020 % Double Excitation Contribution (+/-): 0.1806 % / 0.6174 % ||T1||/||T2|| : 11.1498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.633053 | | 6 3 | 2 1 | 34 | | -0.288362 | | 7 2 | 1 1 | 17 | | 0.633053 | | 7 2 | 2 1 | 18 | | -0.288362 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007579 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007120 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006631 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006869 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003875 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003722 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005369 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004597 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005925 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007825 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004376 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008238 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.003612 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005993 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.003941 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007903 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003643 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007697 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004013 | | 2 4 5 2 | 12 5 1 1 | 80 35 | (-) 9112 | 0.003605 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004288 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005922 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004587 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003992 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003658 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005993 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.003941 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005369 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004597 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005925 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007825 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006631 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006869 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004376 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008238 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.003612 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003875 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003722 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005922 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004587 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007697 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004013 | | 5 1 3 2 | 24 13 1 1 | 64 43 | (-) 16483 | -0.003605 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004288 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003992 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007903 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003643 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003658 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003810 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004633 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003972 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004132 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007108 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004527 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010416 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006525 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006496 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.009933 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.012565 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004854 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007430 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005195 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.004787 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007008 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006750 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008109 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003790 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011669 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004540 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.010052 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004242 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005279 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006250 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013010 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008005 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003810 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004633 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.003972 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004132 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007120 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006496 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003790 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013010 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008005 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007108 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.009933 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.012565 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004854 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007430 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005195 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.004787 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007008 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006750 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008109 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004527 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011669 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004540 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.010052 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004242 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005279 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006250 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007579 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010416 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.003573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8226 % Double Excitation Contribution (+/-): 0.2194 % / 0.9580 % ||T1||/||T2|| : 9.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.651512 | | 6 3 | 2 1 | 34 | | -0.258853 | | 7 2 | 1 1 | 17 | | -0.651512 | | 7 2 | 2 1 | 18 | | 0.258853 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.023230 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.023230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6745 % Double Excitation Contribution (+/-): 0.1664 % / 1.1590 % ||T1||/||T2|| : 8.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.980875 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026780 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026780 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023026 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -108.0073064295535943 Iter. 1: Coupled cluster CC3 energy : -108.0172842515974168 Iter. 2: Coupled cluster CC3 energy : -108.0173923114317773 Iter. 3: Coupled cluster CC3 energy : -108.0175460245732069 Iter. 4: Coupled cluster CC3 energy : -108.0175527644087907 Iter. 5: Coupled cluster CC3 energy : -108.0175494556277158 Iter. 6: Coupled cluster CC3 energy : -108.0175499601223237 Iter. 7: Coupled cluster CC3 energy : -108.0175499866032993 Iter. 8: Coupled cluster CC3 energy : -108.0175499853498309 CC3 energy converged to within 0.10D-07 is -108.017549985350 Final 2-norm of the CC vector function: 5.08392312D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6623185511 Total RSTAR energy: -108.0073064296 Total CC3 energy: -108.0175499853 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.732054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6266142292 17.0510405414 2 0.6408027468 17.4371297450 3 0.7295217623 19.8512969627 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.390935756179715 @@ 1 2 -107.376747238586006 @@ 1 3 -107.288028223078001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8851 % Double Excitation Contribution : 5.1149 % ||T1||/||T2|| : 4.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.216805 | | 5 5 | 1 1 | 85 | | 0.935900 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.076263 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066740 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.058116 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.058116 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194818 Printed all double excitations greater than 0.045232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4063 % Double Excitation Contribution : 5.5937 % ||T1||/||T2|| : 4.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.946064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077603 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.071066 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059896 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059896 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9349 % Double Excitation Contribution : 6.0651 % ||T1||/||T2|| : 3.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.922160 | | 5 5 | 1 1 | 85 | | 0.202433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.095454 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.049344 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060365 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049292 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.061267 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049292 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.061267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049255 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= 0.729522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626611 17.050961 2 0.640799 17.437034 3 0.729520 19.851246 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.288030113823396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8851 % Double Excitation Contribution : 5.1149 % ||T1||/||T2|| : 4.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.216809 | | 5 5 | 1 1 | 85 | | 0.935896 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.076260 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066740 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.058116 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.058116 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194818 Printed all double excitations greater than 0.045232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4063 % Double Excitation Contribution : 5.5937 % ||T1||/||T2|| : 4.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.946065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077604 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.071065 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059896 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059896 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9349 % Double Excitation Contribution : 6.0651 % ||T1||/||T2|| : 3.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.922161 | | 5 5 | 1 1 | 85 | | 0.202429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.095454 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.049344 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060365 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049292 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.061267 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049292 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.061267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049255 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= 0.640799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626600 17.050664 2 0.640818 17.437532 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.376732467508845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9175 % Double Excitation Contribution : 5.0825 % ||T1||/||T2|| : 4.3215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.216686 | | 5 5 | 1 1 | 85 | | 0.936195 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.075927 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066403 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.057951 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.057951 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4434 % Double Excitation Contribution : 5.5566 % ||T1||/||T2|| : 4.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.946509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077103 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070491 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059790 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059790 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194364 Printed all double excitations greater than 0.047145 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.626600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626601 17.050667 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.390949484813476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9222 % Double Excitation Contribution : 5.0778 % ||T1||/||T2|| : 4.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.216704 | | 5 5 | 1 1 | 85 | | 0.936215 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.075871 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066352 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.057925 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.057925 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045068 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.719590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5600005209 15.2383893310 2 0.6271141286 17.0646434973 3 0.7175232430 19.5248006460 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.457549464484657 @@ 1 2 -107.390435856733475 @@ 1 3 -107.300026742306599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.2910 % / 0.6717 % ||T1||/||T2|| : 10.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.698966 | | 5 5 | 1 1 | 85 | | -0.676545 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0537 % Double Excitation Contribution (+/-): 0.4476 % / 1.4988 % ||T1||/||T2|| : 7.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.659565 | | 1 1 | 2 2 | 29 | | -0.324947 | | 5 5 | 1 1 | 85 | | 0.653234 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1048 % Double Excitation Contribution (+/-): 0.4239 % / 1.4713 % ||T1||/||T2|| : 7.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.919153 | | 5 5 | 1 1 | 85 | | 0.282592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034231 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037813 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.030581 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.030581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027533 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= 0.717523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559998 15.238312 2 0.627108 17.064488 3 0.717518 19.524654 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.300032129387816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.2910 % / 0.6717 % ||T1||/||T2|| : 10.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.698968 | | 5 5 | 1 1 | 85 | | -0.676543 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0537 % Double Excitation Contribution (+/-): 0.4476 % / 1.4988 % ||T1||/||T2|| : 7.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.659566 | | 1 1 | 2 2 | 29 | | -0.324941 | | 5 5 | 1 1 | 85 | | 0.653236 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1048 % Double Excitation Contribution (+/-): 0.4239 % / 1.4713 % ||T1||/||T2|| : 7.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.919156 | | 5 5 | 1 1 | 85 | | 0.282585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034231 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037813 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.030581 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.030581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027533 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= 0.627108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559971 15.237591 2 0.627121 17.064820 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 -107.390429372516621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0422 % Double Excitation Contribution (+/-): 0.2888 % / 0.6690 % ||T1||/||T2|| : 10.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.698882 | | 5 5 | 1 1 | 85 | | -0.676673 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0680 % Double Excitation Contribution (+/-): 0.4443 % / 1.4878 % ||T1||/||T2|| : 7.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.659894 | | 1 1 | 2 2 | 29 | | -0.324928 | | 5 5 | 1 1 | 85 | | 0.653022 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027800 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559952 15.237062 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.457598260974564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0453 % Double Excitation Contribution (+/-): 0.2875 % / 0.6673 % ||T1||/||T2|| : 10.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.698907 | | 5 5 | 1 1 | 85 | | -0.676682 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.857720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6114009385 16.6370658431 2 0.6291803165 17.1208673283 3 0.8534812697 23.2244067468 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.406149046878824 @@ 2 2 -107.388369668897695 @@ 2 3 -107.164068715613595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4254 % Double Excitation Contribution : 5.5746 % ||T1||/||T2|| : 4.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.290192 | | 6 5 | 1 1 | 66 | | 0.907563 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049905 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056204 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053496 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064984 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3306 % Double Excitation Contribution : 5.6694 % ||T1||/||T2|| : 4.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.917634 | | 6 5 | 1 1 | 66 | | -0.275314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097818 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057239 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049016 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060266 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048931 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194248 Printed all double excitations greater than 0.047621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8272 % Double Excitation Contribution : 5.1728 % ||T1||/||T2|| : 4.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.955197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062521 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049830 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.059094 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.072956 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045488 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= 0.853481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611399 16.637016 2 0.629178 17.120797 3 0.853480 23.224379 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.164069740428445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4254 % Double Excitation Contribution : 5.5746 % ||T1||/||T2|| : 4.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.290212 | | 6 5 | 1 1 | 66 | | 0.907557 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049904 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056204 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053495 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064984 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3306 % Double Excitation Contribution : 5.6694 % ||T1||/||T2|| : 4.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.917614 | | 6 5 | 1 1 | 66 | | -0.275378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097816 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057237 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049015 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060265 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048931 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194248 Printed all double excitations greater than 0.047621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8272 % Double Excitation Contribution : 5.1728 % ||T1||/||T2|| : 4.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.955197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062521 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049830 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.059094 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.072956 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045488 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= 0.629178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611398 16.636988 2 0.629231 17.122253 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.388318751826276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5005 % Double Excitation Contribution : 5.4995 % ||T1||/||T2|| : 4.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.290816 | | 6 5 | 1 1 | 66 | | 0.907816 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069639 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049277 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055843 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052933 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064332 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4316 % Double Excitation Contribution : 5.5684 % ||T1||/||T2|| : 4.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.917188 | | 6 5 | 1 1 | 66 | | -0.278423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.096150 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056231 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048444 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.059835 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048414 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.059640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047195 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611400 16.637033 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.406150251904094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5055 % Double Excitation Contribution : 5.4945 % ||T1||/||T2|| : 4.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.290829 | | 6 5 | 1 1 | 66 | | 0.907842 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069577 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049238 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055820 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052894 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064293 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046881 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.846295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5362414539 14.5918722305 2 0.6191538886 16.8480343480 3 0.8428830236 22.9360137991 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.481308531482881 @@ 2 2 -107.398396096741806 @@ 2 3 -107.174666961752919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.1967 % / 0.9162 % ||T1||/||T2|| : 9.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.909503 | | 6 5 | 2 1 | 67 | | -0.352385 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021963 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027800 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3909 % / 1.3526 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.965169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031866 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030920 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution (+/-): 0.4247 % / 1.2291 % ||T1||/||T2|| : 7.7114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.935566 | | 6 5 | 2 1 | 67 | | 0.227748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025966 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.029210 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.030093 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025720 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= 0.842883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536238 14.591765 2 0.619145 16.847802 3 0.842877 22.935839 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.174673385716446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.1967 % / 0.9162 % ||T1||/||T2|| : 9.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.909502 | | 6 5 | 2 1 | 67 | | -0.352384 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021963 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027800 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3909 % / 1.3526 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.965167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031866 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030920 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution (+/-): 0.4247 % / 1.2291 % ||T1||/||T2|| : 7.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.935566 | | 6 5 | 2 1 | 67 | | 0.227751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025966 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.029210 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.030093 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025720 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= 0.619145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536241 14.591866 2 0.619157 16.848119 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.398392978836796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8997 % Double Excitation Contribution (+/-): 0.1946 % / 0.9057 % ||T1||/||T2|| : 9.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.909596 | | 6 5 | 2 1 | 67 | | -0.352077 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023237 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021750 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027644 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024023 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2863 % Double Excitation Contribution (+/-): 0.3840 % / 1.3297 % ||T1||/||T2|| : 7.5732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.965187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034464 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031377 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030725 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026182 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536242 14.591881 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.481308216972550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.1938 % / 0.9028 % ||T1||/||T2|| : 9.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.909651 | | 6 5 | 2 1 | 67 | | -0.351992 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023147 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021695 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027601 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023952 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.857720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6114009385 16.6370658431 2 0.6291803165 17.1208673283 3 0.8534812697 23.2244067468 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.406149046878824 @@ 3 2 -107.388369668897724 @@ 3 3 -107.164068715613595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4254 % Double Excitation Contribution : 5.5746 % ||T1||/||T2|| : 4.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.290192 | | 7 5 | 1 1 | 66 | | 0.907563 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049905 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064984 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061693 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053496 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3306 % Double Excitation Contribution : 5.6694 % ||T1||/||T2|| : 4.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.917634 | | 7 5 | 1 1 | 66 | | -0.275314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097818 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057239 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048931 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060049 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049016 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194248 Printed all double excitations greater than 0.047621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8272 % Double Excitation Contribution : 5.1728 % ||T1||/||T2|| : 4.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.955197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049830 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062521 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.059094 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.072956 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045488 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= 0.853481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611399 16.637016 2 0.629178 17.120797 3 0.853480 23.224379 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.164069740428445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4254 % Double Excitation Contribution : 5.5746 % ||T1||/||T2|| : 4.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.290212 | | 7 5 | 1 1 | 66 | | 0.907557 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049904 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064984 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061693 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053495 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3306 % Double Excitation Contribution : 5.6694 % ||T1||/||T2|| : 4.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.917614 | | 7 5 | 1 1 | 66 | | -0.275378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097816 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057237 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048931 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060048 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049015 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194248 Printed all double excitations greater than 0.047621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8272 % Double Excitation Contribution : 5.1728 % ||T1||/||T2|| : 4.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.955197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049830 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062521 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.059094 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.072956 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045488 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= 0.629178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611398 16.636988 2 0.629231 17.122253 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.388318751826304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5005 % Double Excitation Contribution : 5.4995 % ||T1||/||T2|| : 4.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.290816 | | 7 5 | 1 1 | 66 | | 0.907816 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069639 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049277 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064332 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061328 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052933 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4316 % Double Excitation Contribution : 5.5684 % ||T1||/||T2|| : 4.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.917188 | | 7 5 | 1 1 | 66 | | -0.278423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.096150 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056231 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048414 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.059640 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048444 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.059835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047195 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611400 16.637033 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.406150251904094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5055 % Double Excitation Contribution : 5.4945 % ||T1||/||T2|| : 4.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.290829 | | 7 5 | 1 1 | 66 | | 0.907842 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069577 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049238 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064293 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061305 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052894 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046881 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.846295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5362414539 14.5918722305 2 0.6191538886 16.8480343480 3 0.8428830236 22.9360137991 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.481308531482881 @@ 3 2 -107.398396096741820 @@ 3 3 -107.174666961752934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.1967 % / 0.9162 % ||T1||/||T2|| : 9.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.909503 | | 7 5 | 2 1 | 67 | | -0.352385 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023707 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021963 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3909 % / 1.3526 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.965169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031866 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030597 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution (+/-): 0.4247 % / 1.2291 % ||T1||/||T2|| : 7.7114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.935566 | | 7 5 | 2 1 | 67 | | 0.227748 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025966 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.029210 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.030093 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025720 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= 0.842883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536238 14.591765 2 0.619145 16.847802 3 0.842877 22.935839 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.174673385716446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.1967 % / 0.9162 % ||T1||/||T2|| : 9.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.909502 | | 7 5 | 2 1 | 67 | | -0.352384 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023707 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021963 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3909 % / 1.3526 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.965167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031866 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030597 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution (+/-): 0.4247 % / 1.2291 % ||T1||/||T2|| : 7.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.935566 | | 7 5 | 2 1 | 67 | | 0.227751 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025966 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.029210 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.030093 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025720 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= 0.619145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536241 14.591866 2 0.619157 16.848119 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.398392978836824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8997 % Double Excitation Contribution (+/-): 0.1946 % / 0.9057 % ||T1||/||T2|| : 9.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.909596 | | 7 5 | 2 1 | 67 | | -0.352077 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023237 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023583 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024023 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021750 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2863 % Double Excitation Contribution (+/-): 0.3840 % / 1.3297 % ||T1||/||T2|| : 7.5732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.965187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034464 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031377 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030414 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026182 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536242 14.591881 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.481308216972550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.1938 % / 0.9028 % ||T1||/||T2|| : 9.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.909651 | | 7 5 | 2 1 | 67 | | -0.351992 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023147 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023546 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023952 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021695 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.003741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8627542967 23.4767386465 2 0.8666622857 23.5830804357 3 1.0003073296 27.2197470751 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.154795688643617 @@ 4 2 -107.150887699678321 @@ 4 3 -107.017242655699889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9976 % Double Excitation Contribution : 5.0024 % ||T1||/||T2|| : 4.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.684408 | | 3 2 | 1 1 | 17 | | 0.684408 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.053477 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.045059 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.053477 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.045059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8999 % Double Excitation Contribution : 5.1001 % ||T1||/||T2|| : 4.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.684760 | | 3 2 | 1 1 | 17 | | 0.684760 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052827 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8634 % Double Excitation Contribution : 8.1366 % ||T1||/||T2|| : 3.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.954639 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.059360 | | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.074622 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.102545 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.063302 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.063302 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.059946 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.059946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057050 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= 1.000307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862753 23.476701 2 0.866665 23.583157 3 1.000308 27.219775 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.017241619872578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9976 % Double Excitation Contribution : 5.0024 % ||T1||/||T2|| : 4.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.684408 | | 3 2 | 1 1 | 17 | | 0.684408 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.053477 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.045059 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.053477 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.045059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9013 % Double Excitation Contribution : 5.0987 % ||T1||/||T2|| : 4.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.684765 | | 3 2 | 1 1 | 17 | | 0.684765 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052816 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8634 % Double Excitation Contribution : 8.1366 % ||T1||/||T2|| : 3.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.954639 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.059360 | | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.074622 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.102545 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.063302 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.063302 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.059946 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.059946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057050 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= 0.866665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862832 23.478854 2 0.866742 23.585240 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.150808343642581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0570 % Double Excitation Contribution : 4.9430 % ||T1||/||T2|| : 4.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.684623 | | 3 2 | 1 1 | 17 | | 0.684623 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052888 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.044558 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.052888 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.044558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9618 % Double Excitation Contribution : 5.0382 % ||T1||/||T2|| : 4.3415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.684984 | | 3 2 | 1 1 | 17 | | 0.684984 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052246 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044892 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.862832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862831 23.478820 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.154719200202990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0570 % Double Excitation Contribution : 4.9430 % ||T1||/||T2|| : 4.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.684623 | | 3 2 | 1 1 | 17 | | 0.684623 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052888 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.044558 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.052888 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.044558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044466 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.990734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8544470134 23.2506859677 2 0.8678968889 23.6166756977 3 0.9893394432 26.9212957020 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.163102971986120 @@ 4 2 -107.149653096477721 @@ 4 3 -107.028210542185988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.3994 % / 1.1918 % ||T1||/||T2|| : 7.8643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.693453 | | 3 2 | 1 1 | 17 | | 0.693453 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027248 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.4145 % / 1.2962 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.696972 | | 3 2 | 1 1 | 17 | | 0.696972 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027637 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3364 % Double Excitation Contribution (+/-): 0.3238 % / 1.3398 % ||T1||/||T2|| : 7.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.981917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030470 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.026774 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.030559 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.030559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025796 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= 0.989339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854444 23.250605 2 0.867894 23.616593 3 0.989337 26.921232 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.028212887810085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.3994 % / 1.1918 % ||T1||/||T2|| : 7.8643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.693453 | | 3 2 | 1 1 | 17 | | 0.693453 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027248 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.4145 % / 1.2962 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.696972 | | 3 2 | 1 1 | 17 | | 0.696972 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027637 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3364 % Double Excitation Contribution (+/-): 0.3238 % / 1.3398 % ||T1||/||T2|| : 7.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.981917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030470 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.026774 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.030559 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.030559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025796 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= 0.867894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854494 23.251968 2 0.867965 23.618523 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.149585206734400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.3941 % / 1.1785 % ||T1||/||T2|| : 7.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.693516 | | 3 2 | 1 1 | 17 | | 0.693516 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.026981 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3097 % Double Excitation Contribution (+/-): 0.4089 % / 1.2814 % ||T1||/||T2|| : 7.6265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.697047 | | 3 2 | 1 1 | 17 | | 0.697047 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027363 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026002 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854501 23.252143 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.163049410255184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4292 % Double Excitation Contribution (+/-): 0.3936 % / 1.1772 % ||T1||/||T2|| : 7.9160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.693522 | | 3 2 | 1 1 | 17 | | 0.693522 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.026959 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025066 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.713809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5987369141 16.2924602101 2 0.6340629780 17.2537313078 3 0.7126967528 19.3934651652 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.418813071256892 @@ 5 2 -107.383487007343334 @@ 5 3 -107.304853232567467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5547 % Double Excitation Contribution : 5.4453 % ||T1||/||T2|| : 4.1670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.858151 | | 5 1 | 1 2 | 29 | | -0.420438 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061227 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069253 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7507 % Double Excitation Contribution : 6.2493 % ||T1||/||T2|| : 3.8732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.401202 | | 1 5 | 2 1 | 90 | | -0.352099 | | 5 1 | 1 2 | 29 | | 0.801985 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081819 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064569 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054651 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054651 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2707 % Double Excitation Contribution : 5.7293 % ||T1||/||T2|| : 4.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.899183 | | 5 1 | 1 2 | 29 | | 0.305435 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.058655 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.058655 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.086591 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.052281 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.069032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047872 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= 0.712697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598737 16.292456 2 0.634062 17.253713 3 0.712696 19.393447 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 -107.304853906201728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5547 % Double Excitation Contribution : 5.4453 % ||T1||/||T2|| : 4.1670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.858151 | | 5 1 | 1 2 | 29 | | -0.420439 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061227 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069253 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7507 % Double Excitation Contribution : 6.2493 % ||T1||/||T2|| : 3.8732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.401201 | | 1 5 | 2 1 | 90 | | -0.352099 | | 5 1 | 1 2 | 29 | | 0.801986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081819 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064569 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054651 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054651 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2707 % Double Excitation Contribution : 5.7293 % ||T1||/||T2|| : 4.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.899183 | | 5 1 | 1 2 | 29 | | 0.305435 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.058655 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.058655 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.086592 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.052281 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.069033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047872 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= 0.634062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598756 16.292969 2 0.634085 17.254325 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.383465184168273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5815 % Double Excitation Contribution : 5.4185 % ||T1||/||T2|| : 4.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.858254 | | 5 1 | 1 2 | 29 | | -0.420573 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061041 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069073 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7894 % Double Excitation Contribution : 6.2106 % ||T1||/||T2|| : 3.8861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.401268 | | 1 5 | 2 1 | 90 | | -0.352182 | | 5 1 | 1 2 | 29 | | 0.802156 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081437 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064203 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054525 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054525 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193690 Printed all double excitations greater than 0.049842 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598764 16.293196 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.418786038947019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5933 % Double Excitation Contribution : 5.4067 % ||T1||/||T2|| : 4.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.858317 | | 5 1 | 1 2 | 29 | | -0.420596 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.060952 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.068995 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046505 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.705845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561154519 15.1326712260 2 0.6297000317 17.1350094986 3 0.7048663348 19.1803886528 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.461434533477657 @@ 5 2 -107.387849953686512 @@ 5 3 -107.312683650554703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0474 % Double Excitation Contribution (+/-): 0.1923 % / 0.7602 % ||T1||/||T2|| : 10.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.835301 | | 5 1 | 1 2 | 29 | | -0.505554 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020714 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1436 % Double Excitation Contribution (+/-): 0.3860 % / 1.4704 % ||T1||/||T2|| : 7.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.483672 | | 1 5 | 2 1 | 90 | | -0.424636 | | 5 1 | 1 2 | 29 | | 0.744201 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037564 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198135 Printed all double excitations greater than 0.027250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2159 % Double Excitation Contribution (+/-): 0.3693 % / 1.4148 % ||T1||/||T2|| : 7.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.887824 | | 5 1 | 1 2 | 29 | | 0.375349 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.028982 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.028982 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.043185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026714 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= 0.704866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556114 15.132638 2 0.629697 17.134939 3 0.704864 19.180325 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.312686001584382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0474 % Double Excitation Contribution (+/-): 0.1923 % / 0.7602 % ||T1||/||T2|| : 10.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.835301 | | 5 1 | 1 2 | 29 | | -0.505555 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020714 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1436 % Double Excitation Contribution (+/-): 0.3860 % / 1.4704 % ||T1||/||T2|| : 7.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.483674 | | 1 5 | 2 1 | 90 | | -0.424629 | | 5 1 | 1 2 | 29 | | 0.744204 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037564 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198135 Printed all double excitations greater than 0.027250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2159 % Double Excitation Contribution (+/-): 0.3693 % / 1.4148 % ||T1||/||T2|| : 7.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.887828 | | 5 1 | 1 2 | 29 | | 0.375342 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.028982 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.028982 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.043185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026714 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= 0.629697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556097 15.132163 2 0.629697 17.134923 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.387853132510429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0509 % Double Excitation Contribution (+/-): 0.1915 % / 0.7576 % ||T1||/||T2|| : 10.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.835254 | | 5 1 | 1 2 | 29 | | -0.505681 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020681 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1544 % Double Excitation Contribution (+/-): 0.3836 % / 1.4619 % ||T1||/||T2|| : 7.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.483844 | | 1 5 | 2 1 | 90 | | -0.424602 | | 5 1 | 1 2 | 29 | | 0.744185 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037352 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027170 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556087 15.131897 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.461462996426690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0547 % Double Excitation Contribution (+/-): 0.1906 % / 0.7546 % ||T1||/||T2|| : 10.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.835270 | | 5 1 | 1 2 | 29 | | -0.505706 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020647 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019445 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.889372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5890257372 16.0282056440 2 0.6207987936 16.8927944888 3 0.8847234767 24.0745504441 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.428524248168884 @@ 6 2 -107.396751191782940 @@ 6 3 -107.132826508648279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3203 % Double Excitation Contribution : 5.6797 % ||T1||/||T2|| : 4.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.637926 | | 6 1 | 1 2 | 17 | | 0.706588 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.064229 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.047866 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194237 Printed all double excitations greater than 0.047664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8348 % Double Excitation Contribution : 5.1652 % ||T1||/||T2|| : 4.2849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.727209 | | 6 1 | 1 2 | 17 | | -0.604521 | | 6 1 | 2 2 | 18 | | 0.212878 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054758 | | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.047097 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047716 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049645 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.047512 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055011 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2921 % Double Excitation Contribution : 5.7079 % ||T1||/||T2|| : 4.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.955438 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051389 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.082647 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.053625 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.074523 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047782 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= 0.884723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589023 16.028143 2 0.620796 16.892727 3 0.884722 24.074500 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.132828356776599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3203 % Double Excitation Contribution : 5.6797 % ||T1||/||T2|| : 4.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.637931 | | 6 1 | 1 2 | 17 | | 0.706583 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.064229 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.047865 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194237 Printed all double excitations greater than 0.047664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8348 % Double Excitation Contribution : 5.1652 % ||T1||/||T2|| : 4.2849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.727210 | | 6 1 | 1 2 | 17 | | -0.604520 | | 6 1 | 2 2 | 18 | | 0.212878 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054757 | | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.047097 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047716 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049645 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.047512 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055011 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2921 % Double Excitation Contribution : 5.7079 % ||T1||/||T2|| : 4.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.955438 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051389 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.082647 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.053625 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.074523 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047782 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= 0.620796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589029 16.028288 2 0.620823 16.893444 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.396727317391566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4127 % Double Excitation Contribution : 5.5873 % ||T1||/||T2|| : 4.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.638956 | | 6 1 | 1 2 | 17 | | 0.706357 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.063522 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9310 % Double Excitation Contribution : 5.0690 % ||T1||/||T2|| : 4.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.727177 | | 6 1 | 1 2 | 17 | | -0.605306 | | 6 1 | 2 2 | 18 | | 0.213009 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054169 | | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.046716 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047315 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049339 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.046622 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.053946 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045029 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589032 16.028387 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.428517586990637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4216 % Double Excitation Contribution : 5.5784 % ||T1||/||T2|| : 4.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.638988 | | 6 1 | 1 2 | 17 | | 0.706393 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.063456 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047237 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.879582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5544292340 15.0867869049 2 0.6076060008 16.5338003355 3 0.8758007367 23.8317503366 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.463120751302583 @@ 6 2 -107.409943984568727 @@ 6 3 -107.141749248689337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7542 % Double Excitation Contribution (+/-): 0.2495 % / 0.9963 % ||T1||/||T2|| : 8.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.271419 | | 6 1 | 1 2 | 17 | | 0.887409 | | 6 1 | 2 2 | 18 | | -0.340489 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023155 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027795 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4656 % Double Excitation Contribution (+/-): 0.2632 % / 1.2712 % ||T1||/||T2|| : 8.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.946347 | | 6 1 | 1 2 | 17 | | -0.226994 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029376 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029521 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043962 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.026363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2004 % Double Excitation Contribution (+/-): 0.4484 % / 1.3512 % ||T1||/||T2|| : 7.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.882880 | | 6 1 | 2 2 | 18 | | -0.387277 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.029644 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.037988 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.029293 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.035451 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026830 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= 0.875801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554423 15.086628 2 0.607598 16.533588 3 0.875792 23.831518 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.141757777294501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7542 % Double Excitation Contribution (+/-): 0.2495 % / 0.9963 % ||T1||/||T2|| : 8.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.271420 | | 6 1 | 1 2 | 17 | | 0.887409 | | 6 1 | 2 2 | 18 | | -0.340487 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023155 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027795 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4656 % Double Excitation Contribution (+/-): 0.2632 % / 1.2712 % ||T1||/||T2|| : 8.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.946342 | | 6 1 | 1 2 | 17 | | -0.227009 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029376 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029520 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043962 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.026363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2004 % Double Excitation Contribution (+/-): 0.4484 % / 1.3512 % ||T1||/||T2|| : 7.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.882881 | | 6 1 | 2 2 | 18 | | -0.387281 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.029644 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.037987 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.029293 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.035451 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026830 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= 0.607598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554423 15.086629 2 0.607586 16.533258 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.409963898015818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2456 % / 0.9812 % ||T1||/||T2|| : 8.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.272276 | | 6 1 | 1 2 | 17 | | 0.887391 | | 6 1 | 2 2 | 18 | | -0.340135 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023010 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027610 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4942 % Double Excitation Contribution (+/-): 0.2586 % / 1.2472 % ||T1||/||T2|| : 8.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.946025 | | 6 1 | 1 2 | 17 | | -0.228617 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029148 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029281 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043203 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024542 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554424 15.086637 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.463126244242389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.2450 % / 0.9790 % ||T1||/||T2|| : 8.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.272273 | | 6 1 | 1 2 | 17 | | 0.887427 | | 6 1 | 2 2 | 18 | | -0.340093 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.022987 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027584 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022127 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.889372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5890257372 16.0282056440 2 0.6207987936 16.8927944888 3 0.8847234767 24.0745504441 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.428524248168884 @@ 7 2 -107.396751191782940 @@ 7 3 -107.132826508648023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3203 % Double Excitation Contribution : 5.6797 % ||T1||/||T2|| : 4.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.637926 | | 7 1 | 1 2 | 17 | | 0.706588 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.064229 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.047866 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194237 Printed all double excitations greater than 0.047664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8348 % Double Excitation Contribution : 5.1652 % ||T1||/||T2|| : 4.2849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.727209 | | 7 1 | 1 2 | 17 | | -0.604521 | | 7 1 | 2 2 | 18 | | 0.212878 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047716 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054758 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.047097 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049645 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.047512 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055011 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2921 % Double Excitation Contribution : 5.7079 % ||T1||/||T2|| : 4.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.955438 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.074523 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.053625 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051389 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058985 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.082647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047782 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= 0.884723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589023 16.028143 2 0.620796 16.892727 3 0.884722 24.074500 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.132828356776855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3203 % Double Excitation Contribution : 5.6797 % ||T1||/||T2|| : 4.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.637931 | | 7 1 | 1 2 | 17 | | 0.706583 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.064229 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.047865 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194237 Printed all double excitations greater than 0.047664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8348 % Double Excitation Contribution : 5.1652 % ||T1||/||T2|| : 4.2849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.727210 | | 7 1 | 1 2 | 17 | | -0.604520 | | 7 1 | 2 2 | 18 | | 0.212878 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047716 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054757 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.047097 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049645 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.047512 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055011 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2921 % Double Excitation Contribution : 5.7079 % ||T1||/||T2|| : 4.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.955438 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.074523 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.053625 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051389 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058985 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.082647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047782 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= 0.620796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589029 16.028288 2 0.620823 16.893444 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.396727317391580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4127 % Double Excitation Contribution : 5.5873 % ||T1||/||T2|| : 4.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.638956 | | 7 1 | 1 2 | 17 | | 0.706357 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.063522 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9310 % Double Excitation Contribution : 5.0690 % ||T1||/||T2|| : 4.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.727177 | | 7 1 | 1 2 | 17 | | -0.605306 | | 7 1 | 2 2 | 18 | | 0.213009 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047315 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054169 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.046716 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049339 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.046622 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.053946 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045029 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589032 16.028387 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.428517586990637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4216 % Double Excitation Contribution : 5.5784 % ||T1||/||T2|| : 4.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.638988 | | 7 1 | 1 2 | 17 | | 0.706393 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.063456 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047237 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.879582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5544292340 15.0867869049 2 0.6076060008 16.5338003355 3 0.8758007367 23.8317503366 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.463120751302583 @@ 7 2 -107.409943984568741 @@ 7 3 -107.141749248689251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7542 % Double Excitation Contribution (+/-): 0.2495 % / 0.9963 % ||T1||/||T2|| : 8.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.271419 | | 7 1 | 1 2 | 17 | | 0.887409 | | 7 1 | 2 2 | 18 | | -0.340489 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027795 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023155 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4656 % Double Excitation Contribution (+/-): 0.2632 % / 1.2712 % ||T1||/||T2|| : 8.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.946347 | | 7 1 | 1 2 | 17 | | -0.226994 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029521 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029376 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043962 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.026363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2004 % Double Excitation Contribution (+/-): 0.4484 % / 1.3512 % ||T1||/||T2|| : 7.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.882880 | | 7 1 | 2 2 | 18 | | -0.387277 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.037988 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.029293 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.035451 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027451 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.029644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026830 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= 0.875801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554423 15.086628 2 0.607598 16.533588 3 0.875792 23.831518 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.141757777294458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7542 % Double Excitation Contribution (+/-): 0.2495 % / 0.9963 % ||T1||/||T2|| : 8.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.271420 | | 7 1 | 1 2 | 17 | | 0.887409 | | 7 1 | 2 2 | 18 | | -0.340487 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027795 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023155 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4656 % Double Excitation Contribution (+/-): 0.2632 % / 1.2712 % ||T1||/||T2|| : 8.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.946342 | | 7 1 | 1 2 | 17 | | -0.227009 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029520 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029376 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043962 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.026363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2004 % Double Excitation Contribution (+/-): 0.4484 % / 1.3512 % ||T1||/||T2|| : 7.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.882881 | | 7 1 | 2 2 | 18 | | -0.387281 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.037987 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.029293 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.035451 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027451 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.029644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026830 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= 0.607598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554423 15.086629 2 0.607586 16.533258 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.409963898015846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2456 % / 0.9812 % ||T1||/||T2|| : 8.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.272276 | | 7 1 | 1 2 | 17 | | 0.887391 | | 7 1 | 2 2 | 18 | | -0.340135 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027610 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023010 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4942 % Double Excitation Contribution (+/-): 0.2586 % / 1.2472 % ||T1||/||T2|| : 8.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.946025 | | 7 1 | 1 2 | 17 | | -0.228617 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029281 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029148 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043203 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024542 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554424 15.086637 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.463126244242403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.2450 % / 0.9790 % ||T1||/||T2|| : 8.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.272273 | | 7 1 | 1 2 | 17 | | 0.887427 | | 7 1 | 2 2 | 18 | | -0.340093 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027584 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.022987 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022127 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.984457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8215038711 22.3542574671 2 0.8222125236 22.3735408821 3 0.9837305370 26.7686696007 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.196046114226434 @@ 8 2 -107.195337461744614 @@ 8 3 -107.033819448373237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4550 % Double Excitation Contribution : 3.5450 % ||T1||/||T2|| : 5.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.645576 | | 6 3 | 2 1 | 34 | | 0.251249 | | 7 2 | 1 1 | 17 | | 0.645576 | | 7 2 | 2 1 | 18 | | -0.251249 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008102 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008731 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011688 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007760 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009481 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009756 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007760 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008962 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007760 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008962 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009481 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008102 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008731 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011688 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009756 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007760 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015030 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014322 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007966 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015260 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010101 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017311 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015030 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014322 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017539 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009567 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018045 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007829 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015260 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010101 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008721 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007689 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014233 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010873 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014233 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010873 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008690 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008690 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007831 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015260 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015260 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010101 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017311 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015030 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014322 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017539 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015030 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014322 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009567 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018045 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007829 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007966 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010101 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014233 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010873 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007689 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014233 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010873 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008690 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008690 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008721 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007831 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008102 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008939 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008731 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015658 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007760 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010315 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026806 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014852 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015165 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033465 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019639 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011688 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016610 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018957 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007760 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030675 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011103 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023624 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008962 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011675 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007645 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013544 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.033106 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019991 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008102 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008939 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008731 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015165 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007760 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.033106 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019991 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015658 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033465 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019639 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011688 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016610 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018957 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007760 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010315 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030675 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011103 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023624 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008962 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011675 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007645 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013544 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026806 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.007531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2218 % Double Excitation Contribution : 4.7782 % ||T1||/||T2|| : 4.4641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.647287 | | 6 3 | 2 1 | 34 | | -0.234886 | | 7 2 | 1 1 | 17 | | 0.647287 | | 7 2 | 2 1 | 18 | | -0.234886 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055590 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3189 % Double Excitation Contribution : 5.6811 % ||T1||/||T2|| : 4.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.967565 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.057788 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.057788 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.056072 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047670 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.983731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821504 22.354252 2 0.822213 22.373545 3 0.983731 26.768670 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.033819436843032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4550 % Double Excitation Contribution : 3.5450 % ||T1||/||T2|| : 5.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.645576 | | 6 3 | 2 1 | 34 | | 0.251249 | | 7 2 | 1 1 | 17 | | 0.645576 | | 7 2 | 2 1 | 18 | | -0.251249 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008102 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008731 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011688 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007760 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009481 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009756 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007760 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008962 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007760 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008962 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009481 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008102 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008731 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011688 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009756 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007760 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015030 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014322 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007966 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015260 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010101 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017311 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015030 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014322 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017539 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009567 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018045 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007829 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015260 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010101 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008721 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007689 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014233 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010873 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014233 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010873 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008690 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008690 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007831 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015260 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015260 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010101 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017311 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015030 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014322 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017539 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015030 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014322 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009567 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018045 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007829 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007966 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010101 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014233 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010873 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007689 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014233 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010873 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008690 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008690 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008721 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007831 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008102 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008939 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008731 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015658 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007760 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010315 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026806 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014852 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015165 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033465 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019639 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011688 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016610 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018957 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007760 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030675 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011103 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023624 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008962 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011675 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007645 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013544 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.033106 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019991 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008102 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008939 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008731 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015165 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007760 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.033106 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019991 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015658 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033465 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019639 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011688 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016610 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018957 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007760 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010315 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030675 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011103 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023624 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008962 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011675 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007645 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013544 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026806 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.007531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2218 % Double Excitation Contribution : 4.7782 % ||T1||/||T2|| : 4.4641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.647287 | | 6 3 | 2 1 | 34 | | -0.234886 | | 7 2 | 1 1 | 17 | | 0.647287 | | 7 2 | 2 1 | 18 | | -0.234886 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055590 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3189 % Double Excitation Contribution : 5.6811 % ||T1||/||T2|| : 4.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.967565 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.057788 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.057788 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.056072 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047670 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= 0.822213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821570 22.356047 2 0.822344 22.377116 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= 0.822344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821570 22.356048 2 0.822344 22.377116 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.195206089853514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4882 % Double Excitation Contribution : 3.5118 % ||T1||/||T2|| : 5.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.645720 | | 6 3 | 2 1 | 34 | | 0.251208 | | 7 2 | 1 1 | 17 | | 0.645720 | | 7 2 | 2 1 | 18 | | -0.251208 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008081 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008724 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011633 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007755 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009458 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009724 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007755 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008937 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007755 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008937 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009458 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008081 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008724 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011633 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009724 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007755 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.014987 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014313 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007955 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015190 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010073 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017177 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014987 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014313 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007955 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017429 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009514 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018001 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007820 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015190 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010073 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008667 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007645 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014185 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010849 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014185 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010849 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008679 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008679 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008615 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007825 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007955 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015190 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015190 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010073 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017177 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.014987 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014313 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017429 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.014987 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014313 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009514 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018001 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007820 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007955 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010073 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014185 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010849 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007645 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014185 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010849 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008679 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008679 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008667 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008615 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007825 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008081 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008915 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008724 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015614 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007755 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010313 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026523 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014803 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015114 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033024 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019403 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011633 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016529 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018890 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007755 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030278 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011023 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023516 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008937 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011660 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007641 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013535 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.032803 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019928 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008081 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008915 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008724 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015114 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007755 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.032803 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019928 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015614 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033024 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019403 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011633 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016529 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018890 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007755 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010313 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030278 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011023 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023516 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008937 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011660 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007641 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013535 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026523 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.007496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2781 % Double Excitation Contribution : 4.7219 % ||T1||/||T2|| : 4.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.647511 | | 6 3 | 2 1 | 34 | | -0.234870 | | 7 2 | 1 1 | 17 | | 0.647511 | | 7 2 | 2 1 | 18 | | -0.234870 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054923 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043460 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821570 22.356044 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.195980455953304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4882 % Double Excitation Contribution : 3.5118 % ||T1||/||T2|| : 5.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.645720 | | 6 3 | 2 1 | 34 | | 0.251208 | | 7 2 | 1 1 | 17 | | 0.645720 | | 7 2 | 2 1 | 18 | | -0.251208 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008081 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008724 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011633 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007755 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009458 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009724 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007755 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008937 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007755 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008937 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009458 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008081 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008724 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011633 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009724 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007755 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.014987 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014313 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007955 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015190 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010073 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017177 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014987 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014313 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007955 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017429 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009514 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018001 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007820 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015190 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010073 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008667 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007645 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014185 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010849 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014185 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010849 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008679 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008679 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008615 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007825 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007955 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015190 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015190 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010073 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017177 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.014987 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014313 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017429 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.014987 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014313 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009514 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018001 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007820 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007955 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010073 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014185 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010849 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007645 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014185 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010849 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008679 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008679 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008667 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008615 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007825 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008081 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008915 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008724 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015614 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007755 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010313 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026523 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014803 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015114 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033024 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019403 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011633 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016529 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018890 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007755 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030278 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011023 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023516 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008937 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011660 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007641 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013535 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.032803 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019928 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008081 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008915 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008724 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015114 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007755 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.032803 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019928 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015614 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033024 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019403 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011633 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016529 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018890 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007755 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010313 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030278 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011023 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023516 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008937 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011660 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007641 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013535 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026523 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.007496 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.972687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7953319526 21.6420833374 2 0.8176142479 22.2484154345 3 0.9715644557 26.4376136894 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.222218032722893 @@ 8 2 -107.199935737473012 @@ 8 3 -107.045985529629178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0139 % Double Excitation Contribution (+/-): 0.2342 % / 0.7519 % ||T1||/||T2|| : 10.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.633760 | | 6 3 | 2 1 | 34 | | -0.286496 | | 7 2 | 1 1 | 17 | | 0.633760 | | 7 2 | 2 1 | 18 | | -0.286496 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009474 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007962 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007296 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007125 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004124 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006326 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005116 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006148 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008813 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004910 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008857 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006709 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004307 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010040 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004045 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008688 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004459 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004483 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006546 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004956 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004163 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004023 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006709 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004307 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006326 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005116 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006148 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008813 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007296 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007125 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004910 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008857 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004124 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006546 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004956 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008688 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004459 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004483 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004163 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010040 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004045 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004023 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004150 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005122 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004359 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004314 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007771 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012824 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007229 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007239 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012784 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015550 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006322 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009372 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005828 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005524 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007982 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007559 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008923 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014405 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005291 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011211 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004634 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005645 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006545 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015557 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008771 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004150 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005122 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004359 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004314 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007962 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007239 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015557 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008771 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007771 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012784 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015550 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006322 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009372 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005828 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005524 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007982 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007559 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008923 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014405 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005291 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011211 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004634 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005645 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006545 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009474 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012824 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.003972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.2861 % / 1.2271 % ||T1||/||T2|| : 8.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.650785 | | 6 3 | 2 1 | 34 | | -0.257563 | | 7 2 | 1 1 | 17 | | -0.650785 | | 7 2 | 2 1 | 18 | | 0.257563 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029105 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.029105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1178 % Double Excitation Contribution (+/-): 0.2051 % / 1.6771 % ||T1||/||T2|| : 7.2201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.978764 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.029669 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.029669 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033807 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033807 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027439 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= 0.971564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795331 21.642047 2 0.817613 22.248384 3 0.971563 26.437578 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.045986850301972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0139 % Double Excitation Contribution (+/-): 0.2342 % / 0.7519 % ||T1||/||T2|| : 10.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.633760 | | 6 3 | 2 1 | 34 | | -0.286496 | | 7 2 | 1 1 | 17 | | 0.633760 | | 7 2 | 2 1 | 18 | | -0.286496 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009474 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007962 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007296 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007125 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004124 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006326 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005116 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006148 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008813 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004910 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008857 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006709 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004307 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010040 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004045 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008688 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004459 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004483 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006546 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004956 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004163 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004023 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006709 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004307 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006326 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005116 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006148 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008813 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007296 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007125 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004910 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008857 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004124 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006546 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004956 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008688 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004459 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004483 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004163 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010040 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004045 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004023 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004150 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005122 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004359 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004314 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007771 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012824 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007229 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007239 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012784 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015550 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006322 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009372 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005828 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005524 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007982 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007559 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008923 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014405 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005290 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011211 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004634 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005645 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006545 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015557 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008771 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004150 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005122 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004359 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004314 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007962 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007239 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015557 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008771 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007771 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012784 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015550 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006322 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009372 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005828 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005524 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007982 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007559 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008923 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014405 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005290 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011211 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004634 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005645 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006545 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009474 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012824 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.003972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.2861 % / 1.2271 % ||T1||/||T2|| : 8.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.650785 | | 6 3 | 2 1 | 34 | | -0.257563 | | 7 2 | 1 1 | 17 | | -0.650785 | | 7 2 | 2 1 | 18 | | 0.257563 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029105 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.029105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1178 % Double Excitation Contribution (+/-): 0.2051 % / 1.6771 % ||T1||/||T2|| : 7.2201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.978764 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.029669 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.029669 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033807 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033807 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027439 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= 0.817613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795352 21.642618 2 0.817749 22.252086 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= 0.817749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795352 21.642622 2 0.817749 22.252089 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 -107.199800723201292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0236 % Double Excitation Contribution (+/-): 0.2312 % / 0.7452 % ||T1||/||T2|| : 10.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.633809 | | 6 3 | 2 1 | 34 | | -0.286449 | | 7 2 | 1 1 | 17 | | 0.633809 | | 7 2 | 2 1 | 18 | | -0.286449 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009370 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007937 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007274 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007119 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006275 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005099 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006143 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008761 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004886 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008837 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006677 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004294 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009893 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004028 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008646 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004441 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004482 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006522 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004943 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004157 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004008 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006677 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004294 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006275 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005099 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006143 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008761 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007274 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007119 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004886 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008837 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006522 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004943 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008646 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004441 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004482 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004157 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009893 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004028 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004008 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004140 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005108 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004349 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004310 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007751 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012699 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007206 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007218 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012594 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015360 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006238 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009264 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005801 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005497 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007946 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007530 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008894 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014227 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005252 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011163 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004619 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005637 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006541 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015423 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008745 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004140 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005108 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004349 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004310 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007937 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007218 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015423 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008745 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007751 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012594 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015360 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006238 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009264 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005801 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005497 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007946 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007530 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008894 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014227 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005252 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011163 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004619 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005637 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006541 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009370 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012699 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.003952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5050 % Double Excitation Contribution (+/-): 0.2824 % / 1.2126 % ||T1||/||T2|| : 8.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.650880 | | 6 3 | 2 1 | 34 | | -0.257503 | | 7 2 | 1 1 | 17 | | -0.650880 | | 7 2 | 2 1 | 18 | | 0.257503 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028761 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024454 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795358 21.642786 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.222192221004278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0248 % Double Excitation Contribution (+/-): 0.2308 % / 0.7444 % ||T1||/||T2|| : 10.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.633817 | | 6 3 | 2 1 | 34 | | -0.286438 | | 7 2 | 1 1 | 17 | | 0.633817 | | 7 2 | 2 1 | 18 | | -0.286438 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009356 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007930 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007270 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007119 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004116 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006271 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005095 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006142 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008757 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004884 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008834 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006674 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004294 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009881 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004027 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008640 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004439 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004480 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006519 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004942 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004157 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004007 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006674 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004294 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006271 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005095 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006142 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008757 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007270 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007119 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004884 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008834 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004116 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006519 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004942 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008640 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004439 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004480 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004157 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009881 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004027 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004007 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004138 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005103 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004345 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004310 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007747 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012682 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007201 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007213 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012577 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015342 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006230 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009254 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005798 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005492 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007941 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007525 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008890 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014212 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005247 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011157 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004617 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005636 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006540 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015405 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008739 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004138 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005103 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004345 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004310 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007930 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007213 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015405 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008739 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007747 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012577 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015342 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006230 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009254 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005798 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005492 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007941 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007525 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008890 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014212 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005247 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011157 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004617 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005636 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006540 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009356 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012682 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.003950 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -107.6623185511 Total MP2 energy: -107.9977629326 Total CC2 energy: -107.9989361098 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6260478 | 17.03563 | 137401.617 | 96.44 | | ^1Ag | 2 | 0.6427522 | 17.49018 | 141067.800 | 96.24 | | ^1Ag | 3 | 0.7292834 | 19.84481 | 160059.203 | 95.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5615771 | 15.28129 | 123251.928 | 99.34 | | ^3Ag | 2 | 0.6260553 | 17.03583 | 137403.262 | 98.55 | | ^3Ag | 3 | 0.7169978 | 19.51050 | 157362.831 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6145983 | 16.72407 | 134888.743 | 96.53 | | ^1B3u | 2 | 0.6304829 | 17.15631 | 138374.998 | 96.12 | | ^1B3u | 3 | 0.8593537 | 23.38420 | 188606.345 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5376730 | 14.63083 | 118005.579 | 99.25 | | ^3B3u | 2 | 0.6212224 | 16.90432 | 136342.558 | 98.78 | | ^3B3u | 3 | 0.8478862 | 23.07216 | 186089.511 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6145983 | 16.72407 | 134888.743 | 96.53 | | ^1B2u | 2 | 0.6304829 | 17.15631 | 138374.998 | 96.12 | | ^1B2u | 3 | 0.8593537 | 23.38420 | 188606.345 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5376730 | 14.63083 | 118005.579 | 99.25 | | ^3B2u | 2 | 0.6212224 | 16.90432 | 136342.558 | 98.78 | | ^3B2u | 3 | 0.8478862 | 23.07216 | 186089.511 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8691058 | 23.64957 | 190746.676 | 96.73 | | ^1B1g | 2 | 0.8736138 | 23.77224 | 191736.063 | 96.78 | | ^1B1g | 3 | 1.0112200 | 27.51670 | 221937.133 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8607797 | 23.42301 | 188919.315 | 98.94 | | ^3B1g | 2 | 0.8746691 | 23.80096 | 191967.667 | 98.86 | | ^3B1g | 3 | 0.9962274 | 27.10873 | 218646.644 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6013691 | 16.36409 | 131985.258 | 96.47 | | ^1B1u | 2 | 0.6333971 | 17.23561 | 139014.590 | 95.61 | | ^1B1u | 3 | 0.7116150 | 19.36403 | 156181.432 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5576179 | 15.17356 | 122382.984 | 99.35 | | ^3B1u | 2 | 0.6291254 | 17.11937 | 138077.063 | 98.61 | | ^3B1u | 3 | 0.7033624 | 19.13947 | 154370.211 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5919751 | 16.10846 | 129923.518 | 96.33 | | ^1B2g | 2 | 0.6216558 | 16.91612 | 136437.685 | 96.59 | | ^1B2g | 3 | 0.8884968 | 24.17723 | 195002.503 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5568023 | 15.15136 | 122203.989 | 99.13 | | ^3B2g | 2 | 0.6091318 | 16.57532 | 133688.981 | 98.96 | | ^3B2g | 3 | 0.8785128 | 23.90555 | 192811.275 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5919751 | 16.10846 | 129923.518 | 96.33 | | ^1B3g | 2 | 0.6216558 | 16.91612 | 136437.685 | 96.59 | | ^1B3g | 3 | 0.8884968 | 24.17723 | 195002.503 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5568023 | 15.15136 | 122203.989 | 99.13 | | ^3B3g | 2 | 0.6091318 | 16.57532 | 133688.981 | 98.96 | | ^3B3g | 3 | 0.8785128 | 23.90555 | 192811.275 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8264993 | 22.49019 | 181395.620 | 97.51 | | ^1Au | 2 | 0.8305932 | 22.60159 | 182294.145 | 97.24 | | ^1Au | 3 | 0.9899889 | 26.93897 | 217277.448 | 96.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7994944 | 21.75535 | 175468.729 | 99.27 | | ^3Au | 2 | 0.8269812 | 22.50330 | 181501.393 | 99.08 | | ^3Au | 3 | 0.9793911 | 26.65059 | 214951.507 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3728882711 2 ^1Ag -107.3561839137 3 ^1Ag -107.2696527127 1 ^3Ag -107.4373590000 2 ^3Ag -107.3728807782 3 ^3Ag -107.2819382891 1 ^1B3u -107.3843377712 2 ^1B3u -107.3684532202 3 ^1B3u -107.1395823651 1 ^3B3u -107.4612631271 2 ^3B3u -107.3777137004 3 ^3B3u -107.1510499030 1 ^1B2u -107.3843377712 2 ^1B2u -107.3684532202 3 ^1B2u -107.1395823651 1 ^3B2u -107.4612631271 2 ^3B2u -107.3777137004 3 ^3B2u -107.1510499030 1 ^1B1g -107.1298302965 2 ^1B1g -107.1253223208 3 ^1B1g -106.9877161191 1 ^3B1g -107.1381563658 2 ^3B1g -107.1242670545 3 ^3B1g -107.0027086907 1 ^1B1u -107.3975670199 2 ^1B1u -107.3655390267 3 ^1B1u -107.2873211395 1 ^3B1u -107.4413182025 2 ^3B1u -107.3698107161 3 ^3B1u -107.2955736676 1 ^1B2g -107.4069609998 2 ^1B2g -107.3772802706 3 ^1B2g -107.1104393227 1 ^3B2g -107.4421337636 2 ^3B2g -107.3898042871 3 ^3B2g -107.1204232942 1 ^1B3g -107.4069609998 2 ^1B3g -107.3772802706 3 ^1B3g -107.1104393227 1 ^3B3g -107.4421337636 2 ^3B3g -107.3898042871 3 ^3B3g -107.1204232942 1 ^1Au -107.1724368434 2 ^1Au -107.1683428613 3 ^1Au -107.0089472045 1 ^3Au -107.1994417486 2 ^3Au -107.1719549089 3 ^3Au -107.0195449717 Total SCF energy: -107.6623185511 Total RSTAR energy: -107.9989361098 Total CCSD energy: -108.0073064296 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6275578 | 17.07672 | 137733.009 | 95.87 | | ^1Ag | 2 | 0.6436239 | 17.51390 | 141259.125 | 95.58 | | ^1Ag | 3 | 0.7320536 | 19.92019 | 160667.199 | 95.24 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5602772 | 15.24592 | 122966.631 | 99.21 | | ^3Ag | 2 | 0.6287491 | 17.10913 | 137994.467 | 98.50 | | ^3Ag | 3 | 0.7195903 | 19.58105 | 157931.817 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6121524 | 16.65752 | 134351.929 | 95.47 | | ^1B3u | 2 | 0.6310895 | 17.17282 | 138508.143 | 95.58 | | ^1B3u | 3 | 0.8577197 | 23.33974 | 188247.724 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5359198 | 14.58312 | 117620.804 | 99.08 | | ^3B3u | 2 | 0.6205522 | 16.88609 | 136195.471 | 98.65 | | ^3B3u | 3 | 0.8462955 | 23.02887 | 185740.391 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6121524 | 16.65752 | 134351.929 | 95.47 | | ^1B2u | 2 | 0.6310895 | 17.17282 | 138508.143 | 95.58 | | ^1B2u | 3 | 0.8577197 | 23.33974 | 188247.724 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5359198 | 14.58312 | 117620.804 | 99.08 | | ^3B2u | 2 | 0.6205522 | 16.88609 | 136195.471 | 98.65 | | ^3B2u | 3 | 0.8462955 | 23.02887 | 185740.391 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8666112 | 23.58169 | 190199.181 | 96.14 | | ^1B1g | 2 | 0.8705633 | 23.68923 | 191066.554 | 96.10 | | ^1B1g | 3 | 1.0037409 | 27.31318 | 220295.669 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8577818 | 23.34143 | 188261.337 | 98.80 | | ^3B1g | 2 | 0.8716825 | 23.71969 | 191312.187 | 98.72 | | ^3B1g | 3 | 0.9907340 | 26.95924 | 217440.986 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6000769 | 16.32892 | 131701.646 | 95.51 | | ^1B1u | 2 | 0.6363170 | 17.31507 | 139655.438 | 95.12 | | ^1B1u | 3 | 0.7138085 | 19.42372 | 156662.866 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5562106 | 15.13526 | 122074.107 | 99.21 | | ^3B1u | 2 | 0.6310695 | 17.17228 | 138503.754 | 98.57 | | ^3B1u | 3 | 0.7058447 | 19.20701 | 154915.005 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5899648 | 16.05376 | 129482.309 | 95.39 | | ^1B2g | 2 | 0.6216981 | 16.91727 | 136446.966 | 95.92 | | ^1B2g | 3 | 0.8893720 | 24.20104 | 195194.594 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5552366 | 15.10876 | 121860.346 | 98.99 | | ^3B2g | 2 | 0.6077462 | 16.53761 | 133384.863 | 98.78 | | ^3B2g | 3 | 0.8795821 | 23.93465 | 193045.964 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5899648 | 16.05376 | 129482.309 | 95.39 | | ^1B3g | 2 | 0.6216981 | 16.91727 | 136446.966 | 95.92 | | ^1B3g | 3 | 0.8893720 | 24.20104 | 195194.594 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5552366 | 15.10876 | 121860.346 | 98.99 | | ^3B3g | 2 | 0.6077462 | 16.53761 | 133384.863 | 98.78 | | ^3B3g | 3 | 0.8795821 | 23.93465 | 193045.964 | 98.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8240904 | 22.42464 | 180866.942 | 97.08 | | ^1Au | 2 | 0.8256215 | 22.46630 | 181202.972 | 96.22 | | ^1Au | 3 | 0.9844570 | 26.78844 | 216063.331 | 95.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7967218 | 21.67990 | 174860.212 | 99.20 | | ^3Au | 2 | 0.8211624 | 22.34497 | 180224.314 | 98.82 | | ^3Au | 3 | 0.9726870 | 26.46816 | 213480.116 | 98.67 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3797486593 2 ^1Ag -107.3636824922 3 ^1Ag -107.2752527979 1 ^3Ag -107.4470292281 2 ^3Ag -107.3785573677 3 ^3Ag -107.2877161154 1 ^1B3u -107.3951539953 2 ^1B3u -107.3762168912 3 ^1B3u -107.1495866808 1 ^3B3u -107.4713866105 2 ^3B3u -107.3867541964 3 ^3B3u -107.1610109306 1 ^1B2u -107.3951539953 2 ^1B2u -107.3762168912 3 ^1B2u -107.1495866808 1 ^3B2u -107.4713866105 2 ^3B2u -107.3867541964 3 ^3B2u -107.1610109306 1 ^1B1g -107.1406951896 2 ^1B1g -107.1367431464 3 ^1B1g -107.0035654972 1 ^3B1g -107.1495246546 2 ^3B1g -107.1356239590 3 ^3B1g -107.0165723886 1 ^1B1u -107.4072295727 2 ^1B1u -107.3709894292 3 ^1B1u -107.2934978856 1 ^3B1u -107.4510958657 2 ^3B1u -107.3762368856 3 ^3B1u -107.3014617234 1 ^1B2g -107.4173416164 2 ^1B2g -107.3856083039 3 ^1B2g -107.1179344113 1 ^3B2g -107.4520698330 2 ^3B2g -107.3995602704 3 ^3B2g -107.1277242908 1 ^1B3g -107.4173416164 2 ^1B3g -107.3856083039 3 ^1B3g -107.1179344113 1 ^3B3g -107.4520698330 2 ^3B3g -107.3995602704 3 ^3B3g -107.1277242908 1 ^1Au -107.1832159965 2 ^1Au -107.1816849328 3 ^1Au -107.0228494498 1 ^3Au -107.2105846735 2 ^3Au -107.1861440260 3 ^3Au -107.0346194403 Total SCF energy: -107.6623185511 Total RSTAR energy: -108.0073064296 Total CC3 energy: -108.0175499853 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6266005 | 17.05067 | 137522.913 | 94.92 | | ^1Ag | 2 | 0.6408175 | 17.43753 | 140643.187 | 94.44 | | ^1Ag | 3 | 0.7295199 | 19.85125 | 160111.103 | 93.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5599517 | 15.23706 | 122895.197 | 99.05 | | ^3Ag | 2 | 0.6271206 | 17.06482 | 137637.064 | 98.07 | | ^3Ag | 3 | 0.7175179 | 19.52465 | 157476.965 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6113997 | 16.63703 | 134186.730 | 94.51 | | ^1B3u | 2 | 0.6292312 | 17.12225 | 138100.292 | 94.43 | | ^1B3u | 3 | 0.8534802 | 23.22438 | 187317.260 | 94.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5362418 | 14.59188 | 117691.463 | 98.90 | | ^3B3u | 2 | 0.6191570 | 16.84812 | 135889.255 | 98.29 | | ^3B3u | 3 | 0.8428766 | 22.93584 | 184990.029 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6113997 | 16.63703 | 134186.730 | 94.51 | | ^1B2u | 2 | 0.6292312 | 17.12225 | 138100.292 | 94.43 | | ^1B2u | 3 | 0.8534802 | 23.22438 | 187317.260 | 94.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5362418 | 14.59188 | 117691.463 | 98.90 | | ^3B2u | 2 | 0.6191570 | 16.84812 | 135889.255 | 98.29 | | ^3B2u | 3 | 0.8428766 | 22.93584 | 184990.029 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8628308 | 23.47882 | 189369.467 | 95.06 | | ^1B1g | 2 | 0.8667416 | 23.58524 | 190227.801 | 94.96 | | ^1B1g | 3 | 1.0003084 | 27.21978 | 219542.308 | 91.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8545006 | 23.25214 | 187541.197 | 98.43 | | ^3B1g | 2 | 0.8679648 | 23.61852 | 190496.248 | 98.31 | | ^3B1g | 3 | 0.9893371 | 26.92123 | 217134.393 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5987639 | 16.29320 | 131413.495 | 94.59 | | ^1B1u | 2 | 0.6340848 | 17.25433 | 139165.527 | 93.79 | | ^1B1u | 3 | 0.7126961 | 19.39345 | 156418.708 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5560870 | 15.13190 | 122046.986 | 99.05 | | ^3B1u | 2 | 0.6296969 | 17.13492 | 138202.483 | 98.15 | | ^3B1u | 3 | 0.7048640 | 19.18032 | 154699.762 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5890324 | 16.02839 | 129277.667 | 94.42 | | ^1B2g | 2 | 0.6208227 | 16.89344 | 136254.825 | 94.93 | | ^1B2g | 3 | 0.8847216 | 24.07450 | 194173.952 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5544237 | 15.08664 | 121681.945 | 98.78 | | ^3B2g | 2 | 0.6075861 | 16.53326 | 133349.731 | 98.49 | | ^3B2g | 3 | 0.8757922 | 23.83152 | 192214.170 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5890324 | 16.02839 | 129277.667 | 94.42 | | ^1B3g | 2 | 0.6208227 | 16.89344 | 136254.825 | 94.93 | | ^1B3g | 3 | 0.8847216 | 24.07450 | 194173.952 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5544237 | 15.08664 | 121681.945 | 98.78 | | ^3B3g | 2 | 0.6075861 | 16.53326 | 133349.731 | 98.49 | | ^3B3g | 3 | 0.8757922 | 23.83152 | 192214.170 | 98.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8215695 | 22.35604 | 180313.668 | 96.49 | | ^1Au | 2 | 0.8223439 | 22.37712 | 180483.622 | 95.28 | | ^1Au | 3 | 0.9837305 | 26.76867 | 215903.898 | 94.32 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7953578 | 21.64279 | 174560.851 | 99.02 | | ^3Au | 2 | 0.8177493 | 22.25209 | 179475.216 | 98.51 | | ^3Au | 3 | 0.9715631 | 26.43758 | 213233.459 | 98.12 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3909494848 2 ^1Ag -107.3767324675 3 ^1Ag -107.2880301138 1 ^3Ag -107.4575982610 2 ^3Ag -107.3904293725 3 ^3Ag -107.3000321294 1 ^1B3u -107.4061502519 2 ^1B3u -107.3883187518 3 ^1B3u -107.1640697404 1 ^3B3u -107.4813082170 2 ^3B3u -107.3983929788 3 ^3B3u -107.1746733857 1 ^1B2u -107.4061502519 2 ^1B2u -107.3883187518 3 ^1B2u -107.1640697404 1 ^3B2u -107.4813082170 2 ^3B2u -107.3983929788 3 ^3B2u -107.1746733857 1 ^1B1g -107.1547192002 2 ^1B1g -107.1508083436 3 ^1B1g -107.0172416199 1 ^3B1g -107.1630494103 2 ^3B1g -107.1495852067 3 ^3B1g -107.0282128878 1 ^1B1u -107.4187860389 2 ^1B1u -107.3834651842 3 ^1B1u -107.3048539062 1 ^3B1u -107.4614629964 2 ^3B1u -107.3878531325 3 ^3B1u -107.3126860016 1 ^1B2g -107.4285175870 2 ^1B2g -107.3967273174 3 ^1B2g -107.1328283568 1 ^3B2g -107.4631262442 2 ^3B2g -107.4099638980 3 ^3B2g -107.1417577773 1 ^1B3g -107.4285175870 2 ^1B3g -107.3967273174 3 ^1B3g -107.1328283568 1 ^3B3g -107.4631262442 2 ^3B3g -107.4099638980 3 ^3B3g -107.1417577773 1 ^1Au -107.1959804560 2 ^1Au -107.1952060899 3 ^1Au -107.0338194368 1 ^3Au -107.2221922210 2 ^3Au -107.1998007232 3 ^3Au -107.0459868503 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 37027.078 11076.395 Date and time (Linux) : Thu Jan 23 23:30:12 2020 Host name : nazare091.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 17 minutes 10 seconds Total wall time used in DALTON: 3 hours 4 minutes 37 seconds Date and time (Linux) : Thu Jan 23 23:30:12 2020 Host name : nazare091.cluster