************************************************************************ *************** 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 20:04:57 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 0.55000000 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 0.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 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: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.372362 0.000000 1.000000 0.000000 IC 2.372362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213027.75 MHz ( 7.105841 cm-1) @ Nuclear repulsion energy : 44.545454545455 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 2.41 seconds Total CPU time used in HERMIT: 2.60 seconds Total wall time used in HERMIT: 0.66 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 -16.162949 -1.434231 -0.237312 Huckel EHT eigenvalues for symmetry : 2 -0.774200 Huckel EHT eigenvalues for symmetry : 3 -0.774200 Huckel EHT eigenvalues for symmetry : 5 -15.653242 -0.756197 -0.033669 Huckel EHT eigenvalues for symmetry : 6 -0.243200 Huckel EHT eigenvalues for symmetry : 7 -0.243200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:04:57 2020 Host name : nazare053.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 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -102.502930509 7.35D+00 -1.03D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.915139 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.692101230 3.59D+00 -3.19D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.850754 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -105.954170925 4.60D-01 -2.62D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.887662 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.962268604 7.14D-02 -8.10D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890534 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -105.962685238 1.23D-02 -4.17D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891077 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -105.962698844 1.65D-03 -1.36D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891050 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -105.962699082 3.11D-04 -2.38D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891053 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -105.962699087 2.81D-05 -5.06D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891050 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -105.962699087 2.80D-06 -9.18D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891050 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 10 -105.962699087 3.92D-07 -1.05D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -105.962699087043 3.92D-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 -15.81728622 -1.53287536 -0.64093412 0.29322831 0.39504401 0.79695833 1.08849240 1.17002863 1.88034139 2.53009317 2.77312726 3.04493901 3.23572079 3.65301861 5.36751779 6.38128560 6.72156628 6.96791852 8.11739211 8.39524809 9.13276427 10.01930234 10.25822186 2 B3u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871 2.70411405 2.96984837 4.57480589 7.18172150 7.48365085 8.56511611 8.63217094 9.43027434 13.39006632 15.74711038 26.14875790 3 B2u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871 2.70411405 2.96984837 4.57480589 7.18172150 7.48365085 8.56511611 8.63217094 9.43027435 13.39006632 15.74711038 26.14875790 4 B1g 0.79695833 2.53009317 3.23572079 6.72156628 6.96791852 8.39524809 10.01930234 11.24776386 5 B1u -15.50376849 -0.57024277 0.27513325 0.61538084 1.01943110 1.16519603 1.42221642 2.22116364 2.64875760 2.79801190 3.58961849 4.12256355 4.50867669 4.89073831 6.78937661 7.80707476 7.90291246 8.07057353 8.14551259 10.17354326 10.45826651 13.73169525 6 B2g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828 3.24687521 3.94755114 5.91838915 8.07489237 8.49727374 9.35428010 11.32238361 11.32704608 14.43012056 19.77045668 30.21969229 7 B3g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828 3.24687521 3.94755114 5.91838915 8.07489237 8.49727374 9.35428010 11.32238361 11.32704608 14.43012056 19.77045669 30.21969229 8 Au 1.16519603 2.79801190 4.89073831 7.90291246 8.07057353 10.17354326 14.56131539 17.66223239 E(LUMO) : 0.27513325 au (symmetry 5) - E(HOMO) : -0.57024277 au (symmetry 5) ------------------------------------------ gap : 0.84537602 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.654 0.333 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -105.962699087043 @ Nuclear repulsion: 44.545454545455 @ Electronic energy: -150.508153632498 @ Final gradient norm: 0.000000391534 Date and time (Linux) : Thu Jan 23 20:04:58 2020 Host name : nazare053.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 0.7047 -0.0177 -0.0005 0.0662 -0.0262 0.0000 -0.0545 2 N :s 0.0488 0.9926 -0.1026 0.1051 0.0291 0.0000 -0.4523 3 N :s 0.0181 -0.0786 0.0366 -0.4072 0.9793 0.0000 2.5766 4 N :s -0.0151 -0.3114 0.2232 1.1725 1.4043 0.0000 4.8641 5 N :s -0.0115 -0.2459 0.2855 2.8710 -1.3204 0.0000 -1.2417 6 N :pz -0.0811 -0.6753 1.0644 -0.2969 -0.1818 0.0000 0.4580 7 N :pz 0.0384 0.0601 -0.0806 -0.1658 -0.1428 -0.0000 -1.2084 8 N :pz 0.0219 0.3308 -0.3092 1.4604 2.4443 0.0000 10.2981 9 N :pz 0.0199 0.1589 -0.1411 0.7961 3.3948 0.0000 3.5290 10 N :dxx -0.0044 -0.0013 0.0077 -0.0250 0.0130 0.0913 0.0316 11 N :dyy -0.0044 -0.0013 0.0077 -0.0250 0.0130 -0.0913 0.0316 12 N :dzz 0.0101 0.0103 -0.0213 0.0163 0.0006 -0.0000 0.0089 13 N :dxx 0.0042 0.0004 -0.0044 -0.1102 0.0391 -0.4159 0.0263 14 N :dyy 0.0042 0.0004 -0.0044 -0.1102 0.0391 0.4159 0.0263 15 N :dzz -0.0525 -0.0058 0.0589 -0.5211 -0.0146 -0.0000 -0.6971 16 N :dxx -0.0015 0.0020 -0.0070 -0.4742 0.4877 0.3047 0.8938 17 N :dyy -0.0015 0.0020 -0.0070 -0.4742 0.4877 -0.3047 0.8938 18 N :dzz -0.0010 -0.0045 -0.0070 -1.0900 -0.5927 -0.0000 -2.8366 19 N :fxxz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 -0.0032 -0.0098 20 N :fyyz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 0.0032 -0.0098 21 N :fzzz 0.0005 -0.0024 0.0001 0.0376 0.0010 0.0000 0.0375 22 N :fxxz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 -0.0067 -0.5807 23 N :fyyz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 0.0067 -0.5807 24 N :fzzz 0.0049 -0.0099 0.0041 0.0304 -0.0048 0.0000 -0.2176 25 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 0.0394 0.0149 26 N :g500 -0.0013 -0.0000 0.0017 -0.0130 0.0144 0.0000 0.0297 27 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 0.0474 0.0340 28 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 -0.0394 0.0149 29 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 -0.0474 0.0340 30 N :g500 0.0043 0.0014 -0.0064 0.0140 -0.0078 -0.0000 -0.0019 Orbital 8 9 10 11 12 13 1 N :s 0.1440 -0.1942 0.0000 -0.0562 -0.3242 -0.0000 2 N :s 0.9682 -0.6905 0.0000 0.3697 -0.9148 -0.0000 3 N :s -1.0140 4.7314 0.0000 3.3677 2.1529 0.0000 4 N :s 5.9127 14.0861 -0.0000 -12.6842 -2.7440 -0.0000 5 N :s 3.3784 -0.3505 -0.0000 -2.7475 -1.6228 -0.0000 6 N :pz 0.4342 -0.4256 -0.0000 -0.4144 0.5418 -0.0000 7 N :pz -1.1099 -6.6726 0.0000 4.3713 -2.7579 0.0000 8 N :pz 6.4245 38.8739 -0.0000 -16.1216 10.6253 0.0000 9 N :pz 0.2347 2.5383 0.0000 1.1532 -0.6808 0.0000 10 N :dxx -0.0490 0.0324 0.1972 0.0772 0.1092 0.0489 11 N :dyy -0.0490 0.0324 -0.1972 0.0772 0.1092 -0.0489 12 N :dzz 0.0557 0.3285 -0.0000 -0.2497 0.1394 -0.0000 13 N :dxx -0.3127 -0.2422 -1.3354 0.6591 0.3023 -0.5152 14 N :dyy -0.3127 -0.2422 1.3354 0.6591 0.3023 0.5152 15 N :dzz -1.5793 -4.1991 0.0000 3.9791 -0.0340 0.0000 16 N :dxx -1.0358 0.7703 0.2686 1.2227 0.7721 0.0880 17 N :dyy -1.0358 0.7703 -0.2686 1.2227 0.7721 -0.0880 18 N :dzz -2.6624 -6.5234 0.0000 2.4827 0.3263 -0.0000 19 N :fxxz 0.0136 -0.0586 -0.0043 0.0214 -0.0868 0.0423 20 N :fyyz 0.0136 -0.0586 0.0043 0.0214 -0.0868 -0.0423 21 N :fzzz 0.1061 0.2076 -0.0000 -0.2159 -0.0575 -0.0000 22 N :fxxz -0.3486 -2.7363 0.0667 1.4261 -1.1125 -0.4981 23 N :fyyz -0.3486 -2.7363 -0.0667 1.4261 -1.1125 0.4981 24 N :fzzz -0.1466 -1.9316 0.0000 1.3700 -1.3933 -0.0000 25 N :g500 -0.0166 0.0139 0.1034 0.0406 0.0256 0.0164 26 N :g500 -0.0332 0.0279 0.0000 0.0812 0.0512 0.0000 27 N :g500 0.0625 0.2454 0.1253 -0.1966 0.0645 0.0642 28 N :g500 -0.0166 0.0139 -0.1034 0.0406 0.0256 -0.0164 29 N :g500 0.0625 0.2454 -0.1253 -0.1966 0.0645 -0.0642 30 N :g500 0.0444 0.1515 -0.0000 -0.1756 0.0598 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.8853 -0.2283 0.4885 -0.4560 -0.0000 0.0081 0.5803 2 N :px -0.0408 0.5662 0.9701 -1.7108 -0.0000 -0.4669 -2.3110 3 N :px -0.2499 -2.3940 -5.8460 4.8181 0.0000 -3.8864 7.2673 4 N :px -0.1790 0.9792 0.6829 -0.3348 -0.0000 0.3935 -0.6263 5 N :dxz -0.0413 0.0025 -0.1013 -0.0316 0.0000 -0.0734 -0.0345 6 N :dxz 0.0335 0.0472 0.3327 0.2289 -0.0000 0.7867 0.0392 7 N :dxz -0.0190 -0.0276 -1.2305 -1.5163 0.0000 -1.7554 -0.8346 8 N :fxxx -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648 9 N :fxyy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648 10 N :fxzz 0.0068 0.0071 0.0362 0.0037 -0.0000 0.0976 -0.0250 11 N :fxxx 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767 12 N :fxyy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767 13 N :fxzz 0.0058 0.2691 0.8350 -0.2635 -0.0000 1.5104 -0.5255 14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064 15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064 16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 0.0000 -0.1842 -0.0681 Orbital 8 9 10 11 1 N :px -0.1496 -2.3523 -0.0000 2.1814 2 N :px -1.9102 2.1075 -0.0000 0.8964 3 N :px -1.0462 5.6499 0.0000 -2.5724 4 N :px 0.1603 0.2751 0.0000 -0.4822 5 N :dxz -0.1352 0.5475 0.0000 0.0130 6 N :dxz -0.4547 -2.1425 -0.0000 -0.7660 7 N :dxz -1.2526 0.7180 -0.0000 0.7472 8 N :fxxx 0.0124 -0.0622 0.0492 -0.1614 9 N :fxyy 0.0124 -0.0622 -0.1476 -0.1614 10 N :fxzz 0.1079 -0.3331 -0.0000 0.0660 11 N :fxxx -0.0864 -0.5918 -0.0406 0.3728 12 N :fxyy -0.0864 -0.5918 0.1218 0.3728 13 N :fxzz 1.4786 -1.2369 0.0000 -0.4337 14 N :g500 -0.0798 0.1446 -0.1100 0.0591 15 N :g500 -0.0798 0.1446 0.3300 0.0591 16 N :g500 -0.2137 0.5940 -0.0000 0.3604 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.8853 -0.2283 0.4885 -0.4560 0.0000 0.0081 0.5803 2 N :py -0.0408 0.5662 0.9701 -1.7108 0.0000 -0.4669 -2.3110 3 N :py -0.2499 -2.3940 -5.8460 4.8181 -0.0000 -3.8864 7.2673 4 N :py -0.1790 0.9792 0.6829 -0.3348 0.0000 0.3935 -0.6263 5 N :dyz -0.0413 0.0025 -0.1013 -0.0316 -0.0000 -0.0734 -0.0345 6 N :dyz 0.0335 0.0472 0.3327 0.2289 0.0000 0.7867 0.0392 7 N :dyz -0.0190 -0.0276 -1.2305 -1.5163 -0.0000 -1.7554 -0.8346 8 N :fxxy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648 9 N :fyyy -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648 10 N :fyzz 0.0068 0.0071 0.0362 0.0037 0.0000 0.0976 -0.0250 11 N :fxxy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767 12 N :fyyy 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767 13 N :fyzz 0.0058 0.2691 0.8350 -0.2635 0.0000 1.5104 -0.5255 14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064 15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064 16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 -0.0000 -0.1842 -0.0681 Orbital 8 9 10 11 1 N :py -0.1496 -2.3523 -0.0000 2.1814 2 N :py -1.9102 2.1075 0.0000 0.8964 3 N :py -1.0462 5.6499 0.0000 -2.5724 4 N :py 0.1603 0.2751 0.0000 -0.4822 5 N :dyz -0.1352 0.5475 0.0000 0.0130 6 N :dyz -0.4547 -2.1425 -0.0000 -0.7660 7 N :dyz -1.2526 0.7180 0.0000 0.7472 8 N :fxxy 0.0124 -0.0622 -0.1476 -0.1614 9 N :fyyy 0.0124 -0.0622 0.0492 -0.1614 10 N :fyzz 0.1079 -0.3331 -0.0000 0.0660 11 N :fxxy -0.0864 -0.5918 0.1218 0.3728 12 N :fyyy -0.0864 -0.5918 -0.0406 0.3728 13 N :fyzz 1.4786 -1.2369 -0.0000 -0.4337 14 N :g500 -0.0798 0.1446 0.3300 0.0591 15 N :g500 -0.0798 0.1446 -0.1100 0.0591 16 N :g500 -0.2137 0.5940 0.0000 0.3604 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy -0.1826 -0.3945 -0.0978 -0.0000 2.0203 0.0851 -1.5883 2 N :dxy 0.8318 2.6709 1.0304 0.0000 -9.2022 -1.4815 10.7475 3 N :dxy -0.6093 -0.5372 -0.1759 -0.0000 0.6870 0.1025 -0.5263 4 N :fxyz 0.0064 0.0086 -0.0845 0.0000 -0.1502 0.6461 0.0345 5 N :fxyz 0.0134 -0.1334 0.9962 0.0000 -0.1663 -0.7472 -0.0805 6 N :g500 -0.0787 -0.2067 -0.0328 0.1712 0.8930 0.0551 -1.2299 7 N :g500 -0.0787 -0.2067 -0.0328 -0.1712 0.8930 0.0551 -1.2299 8 N :g500 -0.0948 -0.2507 -0.1284 -0.0000 1.2545 0.6211 -1.1441 Orbital 8 1 N :dxy 1.7108 2 N :dxy -4.6908 3 N :dxy 0.2846 4 N :fxyz 0.3044 5 N :fxyz 0.2805 6 N :g500 0.6046 7 N :g500 0.6046 8 N :g500 -0.1282 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7135 -0.0031 0.0334 -0.0578 -0.1066 0.0000 0.0642 2 N :s 0.0046 0.5366 0.3270 -0.3925 -0.1291 0.0000 0.0545 3 N :s 0.0037 -0.0152 1.4857 -7.5698 -8.9123 0.0000 10.0118 4 N :s -0.0042 -0.1633 16.8634 -56.6368 -83.6790 0.0000 47.8709 5 N :s -0.0162 -0.6452 50.6086 130.6862 -11.0299 -0.0000-126.0924 6 N :pz -0.0335 0.4016 0.1931 -0.0975 0.0985 -0.0000 -0.3580 7 N :pz 0.0275 0.0338 -1.9729 -4.9768 2.2478 0.0000 10.1952 8 N :pz -0.0057 -0.0123 -6.0916 39.0153 41.5943 -0.0000 -51.7563 9 N :pz 0.0101 0.1431 -10.2737 -20.6164 3.7640 0.0000 18.7636 10 N :dxx -0.0021 0.0014 -0.0020 0.0509 0.0404 -0.0320 -0.0785 11 N :dyy -0.0021 0.0014 -0.0020 0.0509 0.0404 0.0320 -0.0785 12 N :dzz 0.0019 0.0014 -0.0294 -0.0117 0.0622 -0.0000 0.0283 13 N :dxx 0.0004 0.0091 -0.2884 -0.9148 0.2060 -0.1907 1.7604 14 N :dyy 0.0004 0.0091 -0.2884 -0.9148 0.2060 0.1907 1.7604 15 N :dzz -0.0124 -0.0015 0.8171 -0.6861 -2.6311 0.0000 0.1631 16 N :dxx 0.0026 0.0384 -1.0772 -7.2867 -1.7741 -1.2746 10.7739 17 N :dyy 0.0026 0.0384 -1.0772 -7.2867 -1.7741 1.2746 10.7739 18 N :dzz 0.0030 0.0208 0.0503 -9.0262 -6.1312 0.0000 11.1309 19 N :fxxz -0.0004 0.0001 0.0365 0.0493 -0.0646 0.0329 -0.1156 20 N :fyyz -0.0004 0.0001 0.0365 0.0493 -0.0646 -0.0329 -0.1156 21 N :fzzz -0.0007 0.0004 -0.0042 -0.0206 -0.0007 0.0000 0.0401 22 N :fxxz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 0.3676 4.6459 23 N :fyyz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 -0.3676 4.6459 24 N :fzzz 0.0035 0.0105 -0.2012 -2.7101 -1.1468 0.0000 4.5700 25 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 -0.0086 -0.0828 26 N :g500 -0.0007 0.0000 0.0189 0.0917 0.0082 -0.0000 -0.1655 27 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 -0.0482 0.1463 28 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 0.0086 -0.0828 29 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 0.0482 0.1463 30 N :g500 0.0010 0.0004 -0.0495 -0.0850 0.0757 -0.0000 0.1809 Orbital 8 9 10 11 12 1 N :s 0.2077 -0.1297 -0.0000 0.1500 0.1790 2 N :s 1.2584 -0.7727 -0.0000 0.5737 0.1688 3 N :s 13.0931 -15.1567 -0.0000 -16.2323 19.7235 4 N :s 133.7913 -32.8677 -0.0000 101.9452 121.5371 5 N :s 19.4365 102.9423 0.0000 6.8666 44.3204 6 N :pz 0.3313 -0.3766 0.0000 -0.2089 0.6392 7 N :pz -5.0556 -17.5525 -0.0000 0.6021 -18.9184 8 N :pz -64.4466 73.7945 0.0000 -25.2597 -38.3835 9 N :pz -4.7204 -14.1787 -0.0000 -1.0028 -7.5759 10 N :dxx -0.0485 0.1415 -0.0283 -0.0554 -0.0535 11 N :dyy -0.0485 0.1415 0.0283 -0.0554 -0.0535 12 N :dzz -0.1516 -0.0825 -0.0000 -0.2320 -0.1612 13 N :dxx -0.5554 -2.8190 -0.6392 0.1892 -2.6033 14 N :dyy -0.5554 -2.8190 0.6392 0.1892 -2.6033 15 N :dzz 4.4751 0.1037 0.0000 -0.9625 8.4858 16 N :dxx 1.1866 -12.8707 -1.2339 -1.3073 -3.1923 17 N :dyy 1.1866 -12.8707 1.2339 -1.3073 -3.1923 18 N :dzz 6.9372 -13.6708 -0.0000 0.3231 1.6830 19 N :fxxz 0.1164 0.1872 0.1032 -0.1592 0.3345 20 N :fyyz 0.1164 0.1872 -0.1032 -0.1592 0.3345 21 N :fzzz -0.0092 -0.0746 -0.0000 -0.0146 -0.0554 22 N :fxxz 1.7570 -7.7679 1.0600 -2.7788 -0.5825 23 N :fyyz 1.7570 -7.7679 -1.0600 -2.7788 -0.5825 24 N :fzzz 1.4188 -7.5887 -0.0000 -0.3524 -1.4694 25 N :g500 0.0016 0.1382 -0.0072 -0.0412 0.0766 26 N :g500 0.0032 0.2764 0.0000 -0.0824 0.1532 27 N :g500 -0.1527 -0.2442 -0.1122 -0.0159 -0.3864 28 N :g500 0.0016 0.1382 0.0072 -0.0412 0.0766 29 N :g500 -0.1527 -0.2442 0.1122 -0.0159 -0.3864 30 N :g500 -0.1690 -0.3137 -0.0000 -0.1625 -0.4283 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.1721 -0.5307 -0.5888 -0.8894 -0.0000 0.5145 0.5643 2 N :px 0.5452 0.9257 -0.7071 -3.7107 0.0000 -4.6058 -7.7726 3 N :px 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616 4 N :px 3.5990 3.8697 -3.8632 1.9446 0.0000 -2.2853 0.5329 5 N :dxz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222 6 N :dxz -0.6976 -1.3855 3.7286 -5.1498 -0.0000 3.0287 -1.2499 7 N :dxz -1.2056 -2.7223 7.1924 -9.3578 -0.0000 2.5964 -8.2904 8 N :fxxx -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482 9 N :fxyy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482 10 N :fxzz 0.0429 0.0818 -0.1687 0.1367 0.0000 -0.2322 -0.1854 11 N :fxxx 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369 12 N :fxyy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369 13 N :fxzz 0.1641 0.2763 0.0649 -2.0801 0.0000 -1.9202 -3.4589 14 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944 15 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944 16 N :g500 0.0171 0.0250 -0.0623 0.0436 0.0000 -0.0370 -0.1594 Orbital 8 9 10 1 N :px 1.4720 0.0000 -1.8697 2 N :px 13.9497 -0.0000 7.6703 3 N :px -16.6960 0.0000 16.2908 4 N :px 1.2412 -0.0000 1.3867 5 N :dxz 0.1841 -0.0000 0.2553 6 N :dxz -12.0546 0.0000 -11.3687 7 N :dxz -0.4771 0.0000 -3.1836 8 N :fxxx -0.0283 0.0202 -0.1246 9 N :fxyy -0.0283 -0.0606 -0.1246 10 N :fxzz 0.7975 -0.0000 0.5463 11 N :fxxx 2.6575 -0.2273 -0.7495 12 N :fxyy 2.6575 0.6820 -0.7495 13 N :fxzz 3.9663 -0.0000 0.8285 14 N :g500 0.6502 0.2387 0.9663 15 N :g500 0.6502 -0.7161 0.9663 16 N :g500 0.3338 -0.0000 0.2443 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.1721 -0.5307 -0.5888 -0.8894 0.0000 0.5145 0.5643 2 N :py 0.5452 0.9257 -0.7071 -3.7107 -0.0000 -4.6058 -7.7726 3 N :py 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616 4 N :py 3.5990 3.8697 -3.8632 1.9446 -0.0000 -2.2853 0.5329 5 N :dyz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222 6 N :dyz -0.6976 -1.3855 3.7286 -5.1498 0.0000 3.0287 -1.2499 7 N :dyz -1.2056 -2.7223 7.1924 -9.3578 0.0000 2.5964 -8.2904 8 N :fxxy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482 9 N :fyyy -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482 10 N :fyzz 0.0429 0.0818 -0.1687 0.1367 -0.0000 -0.2322 -0.1854 11 N :fxxy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369 12 N :fyyy 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369 13 N :fyzz 0.1641 0.2763 0.0649 -2.0801 -0.0000 -1.9202 -3.4589 14 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944 15 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944 16 N :g500 0.0171 0.0250 -0.0623 0.0436 -0.0000 -0.0370 -0.1594 Orbital 8 9 10 1 N :py 1.4720 0.0000 -1.8697 2 N :py 13.9497 0.0000 7.6703 3 N :py -16.6960 0.0000 16.2908 4 N :py 1.2412 0.0000 1.3867 5 N :dyz 0.1841 0.0000 0.2553 6 N :dyz -12.0546 -0.0000 -11.3687 7 N :dyz -0.4771 0.0000 -3.1836 8 N :fxxy -0.0283 -0.0606 -0.1246 9 N :fyyy -0.0283 0.0202 -0.1246 10 N :fyzz 0.7975 -0.0000 0.5463 11 N :fxxy 2.6575 0.6820 -0.7495 12 N :fyyy 2.6575 -0.2273 -0.7495 13 N :fyzz 3.9663 -0.0000 0.8285 14 N :g500 0.6502 -0.7161 0.9663 15 N :g500 0.6502 0.2387 0.9663 16 N :g500 0.3338 0.0000 0.2443 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.0641 0.0565 0.1575 0.0276 0.0000 -0.0215 1.1501 2 N :dxy 0.3814 1.2783 2.8897 4.8097 0.0000 -1.2868 -16.5526 3 N :dxy 2.5491 2.4678 1.5621 1.2645 0.0000 0.7411 -0.8060 4 N :fxyz -0.0657 -0.2063 -0.2864 -0.6046 -0.0000 -0.6376 2.9854 5 N :fxyz -0.7353 -2.1200 -2.3597 -2.0362 -0.0000 -1.1542 2.8920 6 N :g500 0.0172 0.0144 0.0668 -0.2602 -0.2684 0.4110 1.2411 7 N :g500 0.0172 0.0144 0.0668 -0.2602 0.2684 0.4110 1.2411 8 N :g500 0.0964 0.2244 0.2892 0.7067 0.0000 0.6776 0.0126 Orbital 8 1 N :dxy -4.9809 2 N :dxy 25.6757 3 N :dxy -0.3263 4 N :fxyz -0.0381 5 N :fxyz -2.0242 6 N :g500 -2.4316 7 N :g500 -2.4316 8 N :g500 -2.1751 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Thu Jan 23 20:04:58 2020 Host name : nazare053.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -106.3855256142809367 Iter. 1: Coupled cluster CC2 energy : -106.3855140412526481 Iter. 2: Coupled cluster CC2 energy : -106.3866636278124389 Iter. 3: Coupled cluster CC2 energy : -106.3867368098299693 Iter. 4: Coupled cluster CC2 energy : -106.3867116878667218 Iter. 5: Coupled cluster CC2 energy : -106.3867109727943614 Iter. 6: Coupled cluster CC2 energy : -106.3867122775382654 Iter. 7: Coupled cluster CC2 energy : -106.3867122887504877 Iter. 8: Coupled cluster CC2 energy : -106.3867122593645576 Iter. 9: Coupled cluster CC2 energy : -106.3867122619305547 CC2 energy converged to within 0.10D-07 is -106.386712261931 Final 2-norm of the CC vector function: 2.56066558D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9626990870 Total MP2 energy: -106.3855256143 Total CC2 energy: -106.3867122619 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5880363862 16.0012840350 2 0.6103608635 16.6087639645 3 0.7113136836 19.3558299394 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.798675875704873 @@ 1 2 -105.776351398392450 @@ 1 3 -105.675398578287357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9118 % Double Excitation Contribution : 3.0882 % ||T1||/||T2|| : 5.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.959946 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.061480 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.061312 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.041212 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.041212 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.039179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1313 % Double Excitation Contribution : 3.8687 % ||T1||/||T2|| : 4.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072293 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.062246 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.040159 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.040159 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.041331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5717 % Double Excitation Contribution : 4.4283 % ||T1||/||T2|| : 4.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.947109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088430 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060298 | | 1 5 5 1 | 2 1 2 3 | 145 57 | 39666 | 0.043479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042087 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5232483332 14.2383114327 2 0.5941543251 16.1677616196 3 0.6988325650 19.0162014248 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.863463928701833 @@ 1 2 -105.792557936856511 @@ 1 3 -105.687879696924242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3820 % Double Excitation Contribution (+/-): 0.2036 % / 0.4144 % ||T1||/||T2|| : 12.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.641509 | | 5 5 | 1 2 | 140 | | 0.734255 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.017566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6419 % Double Excitation Contribution (+/-): 0.3856 % / 0.9725 % ||T1||/||T2|| : 8.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.733271 | | 1 1 | 2 3 | 56 | | -0.228136 | | 5 5 | 1 2 | 140 | | 0.621050 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.041190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6401 % Double Excitation Contribution (+/-): 0.3697 % / 0.9902 % ||T1||/||T2|| : 8.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.951045 | | 5 5 | 1 2 | 140 | | 0.202973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034296 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.032127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023323 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879614643 15.9992453056 2 0.6136376174 16.6979289736 3 0.9566485595 26.0317315074 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.798750797635151 @@ 2 2 -105.773074644498664 @@ 2 3 -105.430063702397447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9245 % Double Excitation Contribution : 4.0755 % ||T1||/||T2|| : 4.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925791 | | 6 5 | 1 2 | 97 | | 0.304650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.085371 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.054005 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.042621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8580 % Double Excitation Contribution : 3.1420 % ||T1||/||T2|| : 5.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.285775 | | 6 5 | 1 2 | 97 | | 0.925607 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.051613 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.037235 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049535 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.041829 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.040505 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8183 % Double Excitation Contribution : 3.1817 % ||T1||/||T2|| : 5.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.486261 | | 6 5 | 2 2 | 98 | | 0.828774 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048249 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.044116 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.045311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5423400027 14.7578221869 2 0.5911568362 16.0861957975 3 0.8905532616 24.2331869619 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.844372259195438 @@ 2 2 -105.795555425755012 @@ 2 3 -105.496159000290035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2927 % Double Excitation Contribution (+/-): 0.1718 % / 0.5356 % ||T1||/||T2|| : 11.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.455048 | | 6 5 | 1 2 | 97 | | 0.838653 | | 6 5 | 2 2 | 98 | | -0.270378 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.018213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7491 % Double Excitation Contribution (+/-): 0.3389 % / 0.9120 % ||T1||/||T2|| : 8.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.870936 | | 6 5 | 1 2 | 97 | | -0.429702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028382 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1397 % Double Excitation Contribution (+/-): 0.2159 % / 0.6444 % ||T1||/||T2|| : 10.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.314486 | | 6 5 | 2 2 | 98 | | 0.914350 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.027320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018550 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879614643 15.9992453049 2 0.6136376176 16.6979289770 3 0.9566485597 26.0317315109 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.798750797660972 @@ 3 2 -105.773074644372869 @@ 3 3 -105.430063702266750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9245 % Double Excitation Contribution : 4.0755 % ||T1||/||T2|| : 4.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925791 | | 7 5 | 1 2 | 97 | | 0.304650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.085371 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.054005 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.042621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8580 % Double Excitation Contribution : 3.1420 % ||T1||/||T2|| : 5.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.285775 | | 7 5 | 1 2 | 97 | | 0.925607 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.051613 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.037235 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049535 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.040505 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.041829 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8183 % Double Excitation Contribution : 3.1817 % ||T1||/||T2|| : 5.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.486261 | | 7 5 | 2 2 | 98 | | 0.828774 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048249 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.044116 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.045311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035675 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5423400027 14.7578221866 2 0.5911568362 16.0861957992 3 0.8905532616 24.2331869608 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.844372259204732 @@ 3 2 -105.795555425694459 @@ 3 3 -105.496159000331247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2927 % Double Excitation Contribution (+/-): 0.1718 % / 0.5356 % ||T1||/||T2|| : 11.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.455048 | | 7 5 | 1 2 | 97 | | 0.838653 | | 7 5 | 2 2 | 98 | | -0.270378 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.018213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7491 % Double Excitation Contribution (+/-): 0.3389 % / 0.9120 % ||T1||/||T2|| : 8.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.870936 | | 7 5 | 1 2 | 97 | | -0.429702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028382 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1397 % Double Excitation Contribution (+/-): 0.2159 % / 0.6444 % ||T1||/||T2|| : 10.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.314486 | | 7 5 | 2 2 | 98 | | 0.914350 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.027320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018550 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9684781412 26.3536308001 2 0.9742646061 26.5110885190 3 0.9894767308 26.9250314876 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.418234120696241 @@ 4 2 -105.412447655820998 @@ 4 3 -105.397235531169599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3820 % Double Excitation Contribution : 3.6180 % ||T1||/||T2|| : 5.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.665063 | | 3 2 | 1 1 | 25 | | 0.665063 | | 4 1 | 1 3 | 17 | | -0.261444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.047929 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038243 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038243 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.047929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3595 % Double Excitation Contribution : 3.6405 % ||T1||/||T2|| : 5.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.690114 | | 3 2 | 1 1 | 25 | | 0.690114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049421 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.039423 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.039423 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4271 % Double Excitation Contribution : 3.5729 % ||T1||/||T2|| : 5.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.942115 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.058955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037804 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9568234131 26.0364895143 2 0.9752211821 26.5371182771 3 0.9830537795 26.7502540930 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.429888848853551 @@ 4 2 -105.411491079781740 @@ 4 3 -105.403658482430799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8463 % Double Excitation Contribution (+/-): 0.3685 % / 0.7851 % ||T1||/||T2|| : 9.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.608976 | | 3 2 | 1 1 | 25 | | 0.608976 | | 4 1 | 1 3 | 17 | | -0.478251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004418 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004418 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005553 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006267 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005807 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006479 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (+) 3433 | -0.004419 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.005846 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005616 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008448 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005807 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 5071 | -0.004419 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006479 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005553 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006267 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.004946 | | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.005833 | | 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.008977 | | 7 1 5 2 | 3 1 2 1 | 99 46 | (+) 5139 | -0.004617 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.004534 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.005727 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004547 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.005846 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005616 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008448 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.004534 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.005727 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004547 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.005833 | | 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.008977 | | 1 6 3 5 | 20 3 1 2 | 73 99 | (+) 11049 | -0.004617 | | 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.006094 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.006385 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.008117 | | 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.006266 | | 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.005911 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016164 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020959 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008621 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007583 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009840 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.010801 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007521 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008203 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006502 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007109 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014097 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017026 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.007385 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.009369 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009308 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011299 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004872 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005258 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (+) 16697 | 0.004406 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006011 | | 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.005225 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.006385 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014361 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011166 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007543 | | 3 1 2 1 | 11 5 1 3 | 35 59 | (-) 16639 | -0.004417 | | 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.004634 | | 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.005225 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.004823 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.005133 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006279 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005308 | | 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005015 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.013014 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.009485 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009779 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.007479 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007647 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.005393 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (-) 16654 | -0.004665 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.012289 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.013014 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009779 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007647 | | 4 2 1 2 | 4 14 3 1 | 20 95 | (-) 19144 | -0.004665 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014097 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017026 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.007385 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.009369 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009308 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011299 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004872 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005258 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (+) 19202 | 0.004406 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006011 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004823 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | -0.005133 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006279 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005308 | | 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005015 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014361 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011166 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007543 | | 3 2 2 2 | 11 14 1 1 | 35 95 | (-) 19159 | -0.004417 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.016164 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020959 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008621 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.007583 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009840 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.010801 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007521 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008203 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006502 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007109 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | -0.005393 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.009485 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.007479 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.005715 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006362 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.005715 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.006362 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.006198 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.009457 | | 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.004939 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.008983 | | 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.004910 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.006198 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.009457 | | 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.004939 | | 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.005815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.004296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6513 % Double Excitation Contribution (+/-): 0.4275 % / 0.9212 % ||T1||/||T2|| : 8.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.698360 | | 3 2 | 1 1 | 25 | | -0.698360 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025030 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8783 % Double Excitation Contribution (+/-): 0.2916 % / 0.8301 % ||T1||/||T2|| : 9.3891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.335061 | | 3 2 | 1 1 | 25 | | 0.335061 | | 4 1 | 1 3 | 17 | | 0.867402 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.023061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021182 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5573800908 15.1670838027 2 0.6059209148 16.4879468135 3 0.6797672888 18.4974088682 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.829332171096340 @@ 5 2 -105.780791347129281 @@ 5 3 -105.706944973157547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7031 % Double Excitation Contribution : 3.2969 % ||T1||/||T2|| : 5.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.938787 | | 5 1 | 1 3 | 57 | | -0.267802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.045173 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055521 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.091825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6399 % Double Excitation Contribution : 4.3601 % ||T1||/||T2|| : 4.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.245257 | | 1 5 | 2 2 | 145 | | -0.355356 | | 5 1 | 1 3 | 57 | | 0.870570 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067523 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.086478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4720 % Double Excitation Contribution : 3.5280 % ||T1||/||T2|| : 5.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.913554 | | 5 1 | 1 3 | 57 | | 0.321600 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.040447 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.040447 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.075078 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.042667 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.055824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037566 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5138083549 13.9814365560 2 0.6013144480 16.3625984750 3 0.6699339096 18.2298290100 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.872903907012301 @@ 5 2 -105.785397813951036 @@ 5 3 -105.716778352308211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4086 % Double Excitation Contribution (+/-): 0.1583 % / 0.4331 % ||T1||/||T2|| : 12.9648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.892476 | | 5 1 | 1 3 | 57 | | -0.408807 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003469 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.003497 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.004395 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.003384 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005402 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.006679 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.003802 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007153 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005970 | | 5 1 1 1 | 23 4 2 3 | 51 58 | (-) 9741 | 0.003365 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007857 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006818 | | 5 1 1 1 | 3 11 1 3 | 3 65 | (+) 10883 | 0.003147 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003419 | | 5 1 1 1 | 27 12 1 3 | 27 66 | (-) 11077 | 0.003144 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004574 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004089 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007153 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004574 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004089 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004898 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.006568 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.006143 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003358 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.007379 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.005414 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.003979 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003231 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003323 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (+) 14223 | -0.003110 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006125 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.003919 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005416 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008861 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010315 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.015099 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006869 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.008575 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003907 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004776 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003323 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (+) 16895 | -0.003110 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006125 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003231 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.003919 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005416 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008861 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010315 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.015099 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006869 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.008575 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003907 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004776 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.009735 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.004131 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.005848 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.012665 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.011674 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.009983 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009895 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006281 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006249 | | 7 5 3 5 | 10 2 1 2 | 110 141 | (-) 23910 | -0.003168 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003506 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.006487 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.008433 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010722 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.003091 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.009735 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.004131 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.005848 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006632 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.005422 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.008573 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.005418 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004889 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011767 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005943 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003970 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005477 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007309 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005145 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003621 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.005844 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.006205 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.005234 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.003467 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008984 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006493 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004495 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003692 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004259 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004259 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003970 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005477 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007309 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005145 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003621 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.005844 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.006205 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.005234 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.003467 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004259 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008984 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006493 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004495 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003692 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004259 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003692 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6984 % Double Excitation Contribution (+/-): 0.3422 % / 0.9595 % ||T1||/||T2|| : 8.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.391668 | | 1 5 | 2 2 | 145 | | -0.415328 | | 5 1 | 1 3 | 57 | | 0.803876 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037673 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8783 % Double Excitation Contribution (+/-): 0.2896 % / 0.8320 % ||T1||/||T2|| : 9.3890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.896872 | | 5 1 | 1 3 | 57 | | 0.376090 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.033794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021182 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5481268516 14.9152903540 2 0.6250869458 17.0094810473 3 0.9572078881 26.0469516119 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.838585410355350 @@ 6 2 -105.761625316110965 @@ 6 3 -105.429504373831023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8982 % Double Excitation Contribution : 3.1018 % ||T1||/||T2|| : 5.5892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.954107 | | 6 1 | 1 3 | 33 | | 0.224336 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.037825 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.038039 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051439 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.049404 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.061725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1557 % Double Excitation Contribution : 3.8443 % ||T1||/||T2|| : 5.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.224965 | | 6 1 | 1 3 | 33 | | 0.922034 | | 6 1 | 2 3 | 34 | | -0.229950 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.040316 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.041820 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.071834 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4845 % Double Excitation Contribution : 3.5155 % ||T1||/||T2|| : 5.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.222857 | | 6 1 | 2 3 | 34 | | 0.929107 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.046547 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.058077 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037499 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5407828697 14.7154504403 2 0.5990413478 16.3007442722 3 0.9223558643 25.0985798009 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.845929392276332 @@ 6 2 -105.787670914147412 @@ 6 3 -105.464356397664034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.1844 % / 0.5949 % ||T1||/||T2|| : 11.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.914570 | | 6 1 | 1 3 | 33 | | 0.366742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.017691 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.017823 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.020585 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8820 % Double Excitation Contribution (+/-): 0.2945 % / 0.8235 % ||T1||/||T2|| : 9.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.374439 | | 6 1 | 1 3 | 33 | | 0.861425 | | 6 1 | 2 3 | 34 | | -0.311066 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027224 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.022168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8364 % Double Excitation Contribution (+/-): 0.3034 % / 0.8602 % ||T1||/||T2|| : 9.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.316541 | | 6 1 | 2 3 | 34 | | 0.915564 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.023418 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.024502 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.023363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021574 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5481268516 14.9152903539 2 0.6250869458 17.0094810465 3 0.9572078881 26.0469516115 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.838585410359485 @@ 7 2 -105.761625316142499 @@ 7 3 -105.429504373844310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8982 % Double Excitation Contribution : 3.1018 % ||T1||/||T2|| : 5.5892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.954107 | | 7 1 | 1 3 | 33 | | 0.224336 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.038039 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.037825 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051439 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.049404 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.061725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1557 % Double Excitation Contribution : 3.8443 % ||T1||/||T2|| : 5.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.224965 | | 7 1 | 1 3 | 33 | | 0.922034 | | 7 1 | 2 3 | 34 | | -0.229950 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.041820 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.040316 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.071834 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4845 % Double Excitation Contribution : 3.5155 % ||T1||/||T2|| : 5.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.222857 | | 7 1 | 2 3 | 34 | | 0.929107 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.046547 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.058077 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037499 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5407828697 14.7154504414 2 0.5990413479 16.3007442745 3 0.9223558643 25.0985798017 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.845929392238602 @@ 7 2 -105.787670914061081 @@ 7 3 -105.464356397631875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.1844 % / 0.5949 % ||T1||/||T2|| : 11.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.914570 | | 7 1 | 1 3 | 33 | | 0.366742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.017823 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.017691 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.020585 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8820 % Double Excitation Contribution (+/-): 0.2945 % / 0.8235 % ||T1||/||T2|| : 9.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.374439 | | 7 1 | 1 3 | 33 | | 0.861425 | | 7 1 | 2 3 | 34 | | -0.311066 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027224 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.022168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8364 % Double Excitation Contribution (+/-): 0.3034 % / 0.8602 % ||T1||/||T2|| : 9.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.316541 | | 7 1 | 2 3 | 34 | | 0.915564 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.023418 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.024502 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.023363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021574 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9548284110 25.9822027455 2 0.9961944644 27.1078303182 3 0.9967046366 27.1217128109 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.431883850959238 @@ 8 2 -105.390517797547105 @@ 8 3 -105.390007625312492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3230 % Double Excitation Contribution : 2.6770 % ||T1||/||T2|| : 6.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.983689 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.037979 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.037979 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.039896 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.042814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5621 % Double Excitation Contribution : 3.4379 % ||T1||/||T2|| : 5.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.664659 | | 6 3 | 2 1 | 42 | | -0.198532 | | 7 2 | 1 1 | 25 | | 0.664659 | | 7 2 | 2 1 | 26 | | -0.198532 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.042243 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.042243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7609 % Double Excitation Contribution : 3.2391 % ||T1||/||T2|| : 5.4656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.661670 | | 6 3 | 2 1 | 42 | | 0.209982 | | 7 2 | 1 1 | 25 | | 0.661670 | | 7 2 | 2 1 | 26 | | -0.209982 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041736 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9352631455 25.4498047908 2 0.9868152478 26.8526088535 3 0.9973793702 27.1400732459 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.451449116387593 @@ 8 2 -105.399897014081759 @@ 8 3 -105.389332891721011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2930 % Double Excitation Contribution (+/-): 0.1686 % / 0.5384 % ||T1||/||T2|| : 11.8510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.921595 | | 6 3 | 1 1 | 41 | | -0.231451 | | 7 2 | 1 1 | 25 | | -0.231451 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.017564 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.017564 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.019463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9306 % Double Excitation Contribution (+/-): 0.3260 % / 0.7434 % ||T1||/||T2|| : 9.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.368267 | | 6 3 | 1 1 | 41 | | 0.613903 | | 6 3 | 2 1 | 42 | | -0.216743 | | 7 2 | 1 1 | 25 | | 0.613903 | | 7 2 | 2 1 | 26 | | -0.216743 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.004338 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | -0.004431 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.006887 | | 5 3 1 2 | 7 12 3 1 | 63 36 | (+) 6013 | -0.004343 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004484 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.004337 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004484 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.004337 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010454 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007248 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007553 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.004685 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | -0.004431 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.006887 | | 1 2 5 3 | 20 3 2 1 | 163 42 | (+) 7133 | -0.004343 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.005966 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.007217 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006616 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005300 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006249 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006075 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004253 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007524 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004253 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004276 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004947 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004485 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.011976 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004383 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009808 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004935 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004974 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005300 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006249 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.007217 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006616 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004947 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004485 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006075 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007524 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004276 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004974 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.011976 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004383 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009808 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004935 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.004663 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.004778 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005837 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.005111 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.004617 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013231 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009899 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006793 | | 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | -0.004537 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.016274 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.018955 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006850 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.008575 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.009852 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.011522 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007291 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007663 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005890 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.007490 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015632 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008168 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011275 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004568 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006272 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014880 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011073 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007043 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004581 | | 4 1 5 1 | 7 3 1 3 | 63 57 | (-) 41531 | -0.004204 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004663 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.004778 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005837 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.005111 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.004617 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014880 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011073 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007043 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004581 | | 8 2 1 2 | 6 14 2 1 | 14 95 | (-) 44218 | -0.004204 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.016274 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.018955 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006850 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.008575 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.009852 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.011522 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007291 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007663 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005890 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.007490 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.015632 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.008168 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011275 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004568 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010454 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013231 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007248 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009899 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007553 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006793 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.004685 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | -0.004537 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006272 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.008233 | | 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.004603 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.005429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.004137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7682 % Double Excitation Contribution (+/-): 0.3854 % / 0.8465 % ||T1||/||T2|| : 8.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.668570 | | 6 3 | 2 1 | 42 | | 0.211860 | | 7 2 | 1 1 | 25 | | 0.668570 | | 7 2 | 2 1 | 26 | | -0.211860 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.011616 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008025 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008789 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.005357 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005870 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006880 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005870 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006880 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.011155 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.007738 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.007902 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.009218 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.008247 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.007313 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.009793 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.007313 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004843 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004743 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.013454 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004928 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.010991 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005531 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005870 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006880 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005870 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006880 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.011155 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007738 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.007902 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.008247 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009793 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004843 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004743 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.013454 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004928 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.010991 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005531 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.005160 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.005271 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.006442 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.005626 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005097 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.015135 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.011405 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007329 | | 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | -0.005014 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018062 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.021097 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007574 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009486 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010862 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.012701 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008079 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008498 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.006493 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008238 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017476 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008932 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012592 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004809 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006982 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.016439 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.012190 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007765 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005020 | | 4 1 5 1 | 7 3 1 3 | 63 57 | (-) 41531 | -0.004628 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.005160 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | 0.005271 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.006442 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.005626 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | 0.005097 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.016439 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.012190 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007765 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.005020 | | 8 2 1 2 | 6 14 2 1 | 14 95 | (-) 44218 | 0.004628 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.018062 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.021097 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007574 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009486 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.010862 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.012701 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.008079 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008498 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.006493 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.008238 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.017476 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.008932 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.012592 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | -0.004809 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.011616 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.015135 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.008025 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.011405 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008789 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007329 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.005357 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.005014 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.004440 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -106.3867122619305547 Iter. 1: Coupled cluster CCSD energy : -106.3934944495588582 Iter. 2: Coupled cluster CCSD energy : -106.3972883465771559 Iter. 3: Coupled cluster CCSD energy : -106.3972813572145952 Iter. 4: Coupled cluster CCSD energy : -106.3972416999763908 Iter. 5: Coupled cluster CCSD energy : -106.3972505075296056 Iter. 6: Coupled cluster CCSD energy : -106.3972517707649672 Iter. 7: Coupled cluster CCSD energy : -106.3972515790658093 Iter. 8: Coupled cluster CCSD energy : -106.3972515985030185 Iter. 9: Coupled cluster CCSD energy : -106.3972516057546187 CCSD energy converged to within 0.10D-07 is -106.397251605755 Final 2-norm of the CC vector function: 4.95924377D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9626990870 Total RSTAR energy: -106.3867122619 Total CCSD energy: -106.3972516058 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5897703199 16.0484667709 2 0.6135101858 16.6944613828 3 0.7156461201 19.4737215337 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.807481285837852 @@ 1 2 -105.783741419943027 @@ 1 3 -105.681605485606454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4214 % Double Excitation Contribution : 3.5786 % ||T1||/||T2|| : 5.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.962093 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.070881 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.064499 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.041106 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.041106 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.042113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7826 % Double Excitation Contribution : 4.2174 % ||T1||/||T2|| : 4.7656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.957205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072523 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.062801 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.042790 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.042790 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3811 % Double Excitation Contribution : 4.6189 % ||T1||/||T2|| : 4.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.941987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088827 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046122 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.058787 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.043802 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.043802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042983 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5229262914 14.2295482280 2 0.5976870372 16.2638916056 3 0.7017986101 19.0969116176 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.874325314382546 @@ 1 2 -105.799564568588224 @@ 1 3 -105.695452995647926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3023 % Double Excitation Contribution (+/-): 0.2127 % / 0.4849 % ||T1||/||T2|| : 11.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.641833 | | 5 5 | 1 2 | 140 | | 0.732374 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6238 % Double Excitation Contribution (+/-): 0.3247 % / 1.0515 % ||T1||/||T2|| : 8.4654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.731922 | | 1 1 | 2 3 | 56 | | -0.244455 | | 5 5 | 1 2 | 140 | | 0.616125 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.043156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6326 % Double Excitation Contribution (+/-): 0.3048 % / 1.0626 % ||T1||/||T2|| : 8.4930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.945302 | | 5 5 | 1 2 | 140 | | 0.217565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033512 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023387 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5889059299 16.0249455225 2 0.6142297205 16.7140409164 3 0.9549525194 25.9855799082 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.808345675837757 @@ 2 2 -105.783021885303171 @@ 2 3 -105.442299086335353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5251 % Double Excitation Contribution : 4.4749 % ||T1||/||T2|| : 4.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.904379 | | 6 5 | 1 2 | 97 | | 0.357636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.084143 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057016 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.043786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2706 % Double Excitation Contribution : 3.7294 % ||T1||/||T2|| : 5.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.336946 | | 6 5 | 1 2 | 97 | | 0.903837 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.055727 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.041325 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.051866 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.044435 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.041505 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7961 % Double Excitation Contribution : 4.2039 % ||T1||/||T2|| : 4.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.409454 | | 6 5 | 2 2 | 98 | | 0.860474 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.071443 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.048033 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.058862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041007 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5411232432 14.7247124765 2 0.5924016771 16.1200696419 3 0.8893700515 24.2009901764 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.856128362523862 @@ 2 2 -105.804849928664382 @@ 2 3 -105.507881554247717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1556 % / 0.6829 % ||T1||/||T2|| : 10.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.463645 | | 6 5 | 1 2 | 97 | | 0.832746 | | 6 5 | 2 2 | 98 | | -0.270772 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.020467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6847 % Double Excitation Contribution (+/-): 0.2980 % / 1.0173 % ||T1||/||T2|| : 8.6620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.866850 | | 6 5 | 1 2 | 97 | | -0.434195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028969 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022937 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 : 98.9217 % Double Excitation Contribution (+/-): 0.2099 % / 0.8684 % ||T1||/||T2|| : 9.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.319998 | | 6 5 | 2 2 | 98 | | 0.912870 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.035408 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.028861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020768 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5889059300 16.0249455245 2 0.6142297205 16.7140409174 3 0.9549525195 25.9855799094 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.808345675762880 @@ 3 2 -105.783021885264162 @@ 3 3 -105.442299086290305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5251 % Double Excitation Contribution : 4.4749 % ||T1||/||T2|| : 4.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.904379 | | 7 5 | 1 2 | 97 | | 0.357636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.084143 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057016 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.043786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2706 % Double Excitation Contribution : 3.7294 % ||T1||/||T2|| : 5.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.336946 | | 7 5 | 1 2 | 97 | | 0.903837 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.055727 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.041325 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.051866 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.041505 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.044435 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7961 % Double Excitation Contribution : 4.2039 % ||T1||/||T2|| : 4.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.409454 | | 7 5 | 2 2 | 98 | | 0.860474 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.071443 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.048033 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.058862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5411232432 14.7247124762 2 0.5924016771 16.1200696431 3 0.8893700515 24.2009901766 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.856128362534221 @@ 3 2 -105.804849928622900 @@ 3 3 -105.507881554238480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1556 % / 0.6829 % ||T1||/||T2|| : 10.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.463645 | | 7 5 | 1 2 | 97 | | 0.832746 | | 7 5 | 2 2 | 98 | | -0.270772 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.020467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6847 % Double Excitation Contribution (+/-): 0.2980 % / 1.0173 % ||T1||/||T2|| : 8.6620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.866850 | | 7 5 | 1 2 | 97 | | -0.434195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028969 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022937 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 : 98.9217 % Double Excitation Contribution (+/-): 0.2099 % / 0.8684 % ||T1||/||T2|| : 9.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.319998 | | 7 5 | 2 2 | 98 | | 0.912870 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.035408 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.028861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020768 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9689827602 26.3673621818 2 0.9745115787 26.5178089846 3 0.9844754509 26.7889397410 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.428268845510686 @@ 4 2 -105.422740027073274 @@ 4 3 -105.412776154808711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9733 % Double Excitation Contribution : 4.0267 % ||T1||/||T2|| : 4.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.648528 | | 3 2 | 1 1 | 25 | | 0.648528 | | 4 1 | 1 3 | 17 | | -0.326469 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044966 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8622 % Double Excitation Contribution : 4.1378 % ||T1||/||T2|| : 4.8133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.687745 | | 3 2 | 1 1 | 25 | | 0.687745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046542 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3394 % Double Excitation Contribution : 4.6606 % ||T1||/||T2|| : 4.5229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.232778 | | 3 2 | 1 1 | 25 | | 0.232778 | | 4 1 | 1 3 | 17 | | 0.913336 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.065423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043177 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9558758873 26.0107060264 2 0.9755223618 26.5453137916 3 0.9792294487 26.6461887580 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.441375718454907 @@ 4 2 -105.421729243980565 @@ 4 3 -105.418022157066602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7662 % Double Excitation Contribution (+/-): 0.3221 % / 0.9118 % ||T1||/||T2|| : 8.9469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.580631 | | 3 2 | 1 1 | 25 | | 0.580631 | | 4 1 | 1 3 | 17 | | -0.542082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004607 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004607 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.004648 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006492 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005301 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006604 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.006251 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005775 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.010323 | | 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005342 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.005373 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.004528 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.005368 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005301 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006604 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.004648 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006492 | | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.006326 | | 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.009517 | | 7 1 5 2 | 3 1 2 1 | 99 46 | (+) 5139 | -0.004731 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.004532 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.006408 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005326 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004697 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.006251 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.005373 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005775 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.010323 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.004528 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.005368 | | 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005342 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.004532 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.006408 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004697 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005326 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.006326 | | 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.009517 | | 1 6 3 5 | 20 3 1 2 | 73 99 | (+) 11049 | -0.004731 | | 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009051 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.007939 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.011447 | | 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.008671 | | 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005490 | | 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008347 | | 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005845 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013928 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019496 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007096 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.006505 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.008382 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.009755 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007044 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008629 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.005583 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.006535 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013354 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017138 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006832 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.009312 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009204 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012104 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005150 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006522 | | 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006575 | | 3 1 2 1 | 5 13 1 2 | 29 40 | (-) 15303 | 0.005143 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.007939 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.011748 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.009929 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.006509 | | 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005429 | | 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006575 | | 2 1 3 1 | 5 13 1 2 | 44 40 | (-) 15318 | 0.005143 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.004527 | | 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005147 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.010294 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.007154 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.008345 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.005565 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.006441 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.016438 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.010294 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.008345 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.006441 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013354 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017138 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006832 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.009312 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009204 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012104 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005150 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006522 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.004527 | | 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005147 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.011748 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.009929 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.006509 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013928 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019496 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.007096 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.006505 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.008382 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.009755 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007044 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008629 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.005583 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.006535 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.007154 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.005565 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004589 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.011389 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012647 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004589 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.011389 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.012647 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.007954 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012190 | | 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006068 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.011903 | | 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005170 | | 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006831 | | 8 1 1 5 | 7 11 2 2 | 15 154 | (-) 48261 | 0.004459 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.007954 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012190 | | 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006068 | | 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.007672 | | 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005111 | | 4 1 5 5 | 5 9 2 2 | 69 152 | (-) 48171 | -0.005000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.004443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5875 % Double Excitation Contribution (+/-): 0.3632 % / 1.0493 % ||T1||/||T2|| : 8.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697543 | | 3 2 | 1 1 | 25 | | -0.697543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024068 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.024068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6500 % Double Excitation Contribution (+/-): 0.2776 % / 1.0724 % ||T1||/||T2|| : 8.5483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.383880 | | 3 2 | 1 1 | 25 | | 0.383880 | | 4 1 | 1 3 | 17 | | 0.824309 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.024663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023238 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5568422542 15.1524485240 2 0.6097703670 16.5926957371 3 0.6820702825 18.5600765144 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.840409351533296 @@ 5 2 -105.787481238723814 @@ 5 3 -105.715181323288462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8825 % Double Excitation Contribution : 4.1175 % ||T1||/||T2|| : 4.8256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.930976 | | 5 1 | 1 3 | 57 | | -0.278031 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.046413 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067017 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.100378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3856 % Double Excitation Contribution : 4.6144 % ||T1||/||T2|| : 4.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.250123 | | 1 5 | 2 2 | 145 | | -0.394197 | | 5 1 | 1 3 | 57 | | 0.850663 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067646 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082610 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.043504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0010 % Double Excitation Contribution : 3.9990 % ||T1||/||T2|| : 4.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.892748 | | 5 1 | 1 3 | 57 | | 0.363184 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.041043 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.041043 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.080096 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.040639 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.058612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039995 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5133174744 13.9680790188 2 0.6041716025 16.4403456045 3 0.6723608224 18.2958686672 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.883934131308166 @@ 5 2 -105.793080003250608 @@ 5 3 -105.724890783312546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3163 % Double Excitation Contribution (+/-): 0.1383 % / 0.5454 % ||T1||/||T2|| : 12.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.891036 | | 5 1 | 1 3 | 57 | | -0.409607 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.006499 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005069 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007803 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.003890 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006706 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004835 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007938 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007266 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003583 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004336 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003916 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006706 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004336 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003916 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.003785 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.007797 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.006669 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003338 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.008245 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006032 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004637 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003787 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003799 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007080 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004540 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004812 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.009330 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009315 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016175 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006218 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009230 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003518 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005139 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003799 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007080 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003787 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004540 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.004812 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.009330 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009315 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016175 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006218 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009230 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003518 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005139 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.009987 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003365 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006298 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.014727 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.013087 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.011053 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011621 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007633 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006406 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.004067 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007402 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.013094 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.013342 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004789 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.009987 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003365 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006298 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006566 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006092 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.008145 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006129 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.005953 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011360 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005542 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004231 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.005611 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.008408 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.003832 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004480 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006626 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004677 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007493 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008399 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006569 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004162 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008674 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.005950 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004478 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.003845 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003717 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004544 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004544 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004231 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.005611 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.008408 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.003832 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.006626 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004677 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004480 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007493 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.008399 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006569 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004162 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004544 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008674 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.005950 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004478 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003845 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003717 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004544 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003717 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6995 % Double Excitation Contribution (+/-): 0.2659 % / 1.0346 % ||T1||/||T2|| : 8.7118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.384326 | | 1 5 | 2 2 | 145 | | -0.456411 | | 5 1 | 1 3 | 57 | | 0.784533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.035047 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.026498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7989 % Double Excitation Contribution (+/-): 0.2472 % / 0.9539 % ||T1||/||T2|| : 9.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.873431 | | 5 1 | 1 3 | 57 | | 0.417549 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.037221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021919 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5471412331 14.8884703119 2 0.6271192939 17.0647840516 3 0.9579651782 26.0675585232 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.850110372622524 @@ 6 2 -105.770132311860337 @@ 6 3 -105.439286427576050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2164 % Double Excitation Contribution : 3.7836 % ||T1||/||T2|| : 5.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.949481 | | 6 1 | 1 3 | 33 | | 0.227561 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.039366 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.039732 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.050167 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040558 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056837 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.039222 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038903 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 : 95.7884 % Double Excitation Contribution : 4.2116 % ||T1||/||T2|| : 4.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.228968 | | 6 1 | 1 3 | 33 | | 0.916495 | | 6 1 | 2 3 | 34 | | -0.240562 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.042327 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.045769 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.073298 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9093 % Double Excitation Contribution : 4.0907 % ||T1||/||T2|| : 4.8421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.236415 | | 6 1 | 2 3 | 34 | | 0.923388 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 20 23 1 1 | 20 68 | 11410 | -0.040532 | | 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.057222 | | 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.053357 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.066416 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040451 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5392552215 14.6738810198 2 0.5999881022 16.3265067697 3 0.9227850252 25.1102578652 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.857996384241218 @@ 6 2 -105.797263503579117 @@ 6 3 -105.474466580507098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.1564 % / 0.7678 % ||T1||/||T2|| : 10.3538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.914101 | | 6 1 | 1 3 | 33 | | 0.365321 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.024259 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.033550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8169 % Double Excitation Contribution (+/-): 0.2462 % / 0.9369 % ||T1||/||T2|| : 9.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.373297 | | 6 1 | 1 3 | 33 | | 0.857423 | | 6 1 | 2 3 | 34 | | -0.321818 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023054 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.026817 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6933 % Double Excitation Contribution (+/-): 0.2522 % / 1.0545 % ||T1||/||T2|| : 8.6908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.329562 | | 6 1 | 2 3 | 34 | | 0.910843 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025872 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.032124 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.025906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022862 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5471412332 14.8884703126 2 0.6271192939 17.0647840516 3 0.9579651782 26.0675585238 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.850110372594216 @@ 7 2 -105.770132311861460 @@ 7 3 -105.439286427554848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2164 % Double Excitation Contribution : 3.7836 % ||T1||/||T2|| : 5.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.949481 | | 7 1 | 1 3 | 33 | | 0.227561 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.039732 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.039366 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.050167 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040558 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056837 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.039222 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038903 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 : 95.7884 % Double Excitation Contribution : 4.2116 % ||T1||/||T2|| : 4.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.228968 | | 7 1 | 1 3 | 33 | | 0.916495 | | 7 1 | 2 3 | 34 | | -0.240562 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.045769 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.042327 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.073298 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9093 % Double Excitation Contribution : 4.0907 % ||T1||/||T2|| : 4.8421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.236415 | | 7 1 | 2 3 | 34 | | 0.923388 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.057222 | | 6 1 2 3 | 14 4 1 1 | 98 57 | 9618 | -0.040532 | | 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.053357 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.066416 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.042800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040451 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5392552215 14.6738810200 2 0.5999881022 16.3265067701 3 0.9227850253 25.1102578662 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.857996384234880 @@ 7 2 -105.797263503564210 @@ 7 3 -105.474466580471571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.1564 % / 0.7678 % ||T1||/||T2|| : 10.3538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.914101 | | 7 1 | 1 3 | 33 | | 0.365321 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.024259 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.033550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8169 % Double Excitation Contribution (+/-): 0.2462 % / 0.9369 % ||T1||/||T2|| : 9.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.373297 | | 7 1 | 1 3 | 33 | | 0.857423 | | 7 1 | 2 3 | 34 | | -0.321818 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023054 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.026817 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6933 % Double Excitation Contribution (+/-): 0.2522 % / 1.0545 % ||T1||/||T2|| : 8.6908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.329562 | | 7 1 | 2 3 | 34 | | 0.910843 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025872 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.032124 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.025906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022862 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9500076183 25.8510223027 2 0.9955023483 27.0889968802 3 0.9980702700 27.1588735844 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.447243987499220 @@ 8 2 -105.401749257501379 @@ 8 3 -105.399181335793855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0959 % Double Excitation Contribution : 3.9041 % ||T1||/||T2|| : 4.9613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.976796 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.041408 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.041408 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.045024 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.053849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196057 Printed all double excitations greater than 0.039518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8381 % Double Excitation Contribution : 4.1619 % ||T1||/||T2|| : 4.7987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.657670 | | 6 3 | 2 1 | 42 | | -0.209866 | | 7 2 | 1 1 | 25 | | 0.657670 | | 7 2 | 2 1 | 26 | | -0.209866 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008497 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.010892 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.014574 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013891 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.015334 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.037790 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.029811 | | 6 3 1 1 | 3 3 3 3 | 35 33 | 15583 | -0.008670 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.031306 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.013356 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.009937 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.020593 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.025228 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.012153 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.015067 | | 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.009840 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010116 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.009085 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.009713 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | -0.008603 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.010925 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009768 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009549 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.009305 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008497 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013891 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.015334 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.010892 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014574 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.037790 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.029811 | | 7 2 1 1 | 3 3 3 3 | 35 33 | 28351 | -0.008670 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.031306 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.013356 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.009937 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.020593 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.025228 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | -0.012153 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.015067 | | 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.009840 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.010116 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009085 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.009713 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.008603 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.010925 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.009768 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009549 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.009305 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008262 | | 8 1 1 1 | 8 3 1 3 | 8 57 | 41476 | 0.010565 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.009148 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024274 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.019877 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012651 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008224 | | 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | 0.008634 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.038733 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.016676 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008695 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.024031 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017815 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.015875 | | 7 1 2 1 | 15 3 1 3 | 39 57 | 41507 | 0.008542 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.034452 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.017247 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.027110 | | 6 1 3 1 | 8 4 1 3 | 48 58 | 41588 | -0.009056 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.015651 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.028690 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.023448 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.013404 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010603 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.008262 | | 8 2 1 2 | 8 13 2 1 | 16 94 | 44148 | 0.010565 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.009148 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028690 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.023448 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.013404 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010603 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.038733 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016676 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.008695 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.024031 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.017815 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.015875 | | 6 2 3 2 | 7 13 1 1 | 47 94 | 44179 | 0.008542 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.034452 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.017247 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.027110 | | 6 2 3 2 | 16 14 1 1 | 56 95 | 44260 | -0.009056 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024274 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.019877 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012651 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.008224 | | 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | 0.008634 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.015651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195794 Printed all double excitations greater than 0.008160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5332 % Double Excitation Contribution : 3.4668 % ||T1||/||T2|| : 5.2768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.657373 | | 6 3 | 2 1 | 42 | | 0.220119 | | 7 2 | 1 1 | 25 | | 0.657373 | | 7 2 | 2 1 | 26 | | -0.220119 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.038080 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.038080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037239 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9312280135 25.3400032628 2 0.9865757431 26.8460915984 3 0.9959930814 27.1023504078 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.466023592240305 @@ 8 2 -105.410675862629603 @@ 8 3 -105.401258524376729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1456 % / 0.8045 % ||T1||/||T2|| : 10.2105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.934123 | | 6 3 | 1 1 | 41 | | -0.205676 | | 7 2 | 1 1 | 25 | | -0.205676 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.020058 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.020058 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.026437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8828 % Double Excitation Contribution (+/-): 0.2610 % / 0.8562 % ||T1||/||T2|| : 9.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.328237 | | 6 3 | 1 1 | 41 | | 0.619282 | | 6 3 | 2 1 | 42 | | -0.231614 | | 7 2 | 1 1 | 25 | | 0.619282 | | 7 2 | 2 1 | 26 | | -0.231614 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.004505 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.006905 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.004791 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.004791 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007900 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005740 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006268 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.006905 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.005828 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.007824 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007455 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004913 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006791 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005628 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004865 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.011754 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004261 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009529 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005380 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004261 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004689 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.006923 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007151 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010844 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009565 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004971 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005754 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005241 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004642 | | 6 7 1 5 | 9 5 1 2 | 9 101 | (-) 23309 | -0.004270 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004913 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006791 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.007824 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007455 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005628 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.006923 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004865 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007151 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.011754 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009529 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005380 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004689 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005754 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005241 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010844 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009565 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004971 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004642 | | 7 6 1 5 | 9 5 1 2 | 9 101 | (-) 36077 | -0.004270 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004349 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.004895 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004359 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010985 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.008848 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005913 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.013903 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.017923 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005633 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007921 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.008643 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.011307 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006964 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008177 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005192 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.007516 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015832 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008323 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012336 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004559 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007161 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012890 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.010418 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006379 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004776 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004349 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.004895 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004359 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012890 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.010418 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006379 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004776 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.013903 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.017923 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005633 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007921 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.008643 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.011307 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006964 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008177 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005192 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.007516 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.015832 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.008323 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012336 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004559 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007900 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010985 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005740 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.008848 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006268 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005913 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007161 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.009949 | | 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.005808 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.005920 | | 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.004682 | | 7 5 2 5 | 8 12 1 2 | 32 151 | (-) 48268 | 0.004257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6134 % Double Excitation Contribution (+/-): 0.3091 % / 1.0776 % ||T1||/||T2|| : 8.4331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.663298 | | 6 3 | 2 1 | 42 | | 0.225525 | | 7 2 | 1 1 | 25 | | 0.663298 | | 7 2 | 2 1 | 26 | | -0.225525 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008546 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006212 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007244 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005237 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.007296 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005237 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.007296 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.020627 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.016211 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.017177 | | 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.008101 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005261 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.009231 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010622 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.008447 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.012945 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.006173 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.008447 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.007786 | | 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005422 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005176 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012145 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.010687 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005592 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.005660 | | 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | 0.004908 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005237 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007296 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005237 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007296 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.020627 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.016211 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017177 | | 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.008101 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.005261 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010622 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.012945 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.006173 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.007786 | | 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005422 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005176 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.012145 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.010687 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005592 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.005660 | | 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | -0.004908 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005301 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012222 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.010037 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006295 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.015221 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.019453 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006095 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.008488 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.009369 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.012148 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007641 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008878 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005613 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008012 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017414 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008729 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.013653 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007913 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013897 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011210 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006814 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005141 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | 0.005301 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.013897 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.011210 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006814 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.005141 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015221 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.019453 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006095 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008488 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.009369 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.012148 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007641 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008878 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.005613 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.008012 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.017414 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.008729 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.013653 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008546 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.012222 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006212 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.010037 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007244 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006295 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.004710 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -106.3972516057546187 Iter. 1: Coupled cluster CC3 energy : -106.4066491737846718 Iter. 2: Coupled cluster CC3 energy : -106.4067635068227560 Iter. 3: Coupled cluster CC3 energy : -106.4068979158165718 Iter. 4: Coupled cluster CC3 energy : -106.4069128855195459 Iter. 5: Coupled cluster CC3 energy : -106.4069073114446269 Iter. 6: Coupled cluster CC3 energy : -106.4069077192953614 Iter. 7: Coupled cluster CC3 energy : -106.4069078882556028 Iter. 8: Coupled cluster CC3 energy : -106.4069078552054037 Iter. 9: Coupled cluster CC3 energy : -106.4069078580895678 CC3 energy converged to within 0.10D-07 is -106.406907858090 Final 2-norm of the CC vector function: 1.48714105D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9626990870 Total RSTAR energy: -106.3972516058 Total CC3 energy: -106.4069078581 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.715646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5885660476 16.0156968540 2 0.6096652714 16.5898359385 3 0.7121085357 19.3774589636 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.818341810496065 @@ 1 2 -105.797242586729098 @@ 1 3 -105.694799322408173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5612 % Double Excitation Contribution : 4.4388 % ||T1||/||T2|| : 4.6399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.958163 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.084231 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.075127 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046354 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046354 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.090088 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076845 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048014 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048014 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.048039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0116 % Double Excitation Contribution : 5.9884 % ||T1||/||T2|| : 3.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.935930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.108708 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.050504 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.071938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048942 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= 0.712109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588561 16.015569 2 0.609660 16.589685 3 0.712111 19.377520 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 -105.694797093167850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5612 % Double Excitation Contribution : 4.4388 % ||T1||/||T2|| : 4.6399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.958163 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.084231 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.075127 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046355 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046355 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.090089 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076841 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048015 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048015 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.048039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0131 % Double Excitation Contribution : 5.9869 % ||T1||/||T2|| : 3.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.935937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.108687 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.050501 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.071925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.193921 Printed all double excitations greater than 0.048936 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= 0.609660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588528 16.014652 2 0.609690 16.590512 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.797217756738846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5931 % Double Excitation Contribution : 4.4069 % ||T1||/||T2|| : 4.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.958384 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.083731 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.074670 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046204 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046204 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5900 % Double Excitation Contribution : 5.4100 % ||T1||/||T2|| : 4.1814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.089364 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076056 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.047911 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.047911 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.047892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046519 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588522 16.014497 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.818385898463049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5989 % Double Excitation Contribution : 4.4011 % ||T1||/||T2|| : 4.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.958413 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.083638 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.074594 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046176 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046176 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041958 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.701799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230372619 14.2325678896 2 0.5953460710 16.2001906749 3 0.6991391954 19.0245452609 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.883870596191230 @@ 1 2 -105.811561787126280 @@ 1 3 -105.707768662738488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1406 % Double Excitation Contribution (+/-): 0.2878 % / 0.5717 % ||T1||/||T2|| : 10.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.647745 | | 5 5 | 1 2 | 140 | | 0.726263 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1895 % Double Excitation Contribution (+/-): 0.4275 % / 1.3830 % ||T1||/||T2|| : 7.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.720690 | | 1 1 | 2 3 | 56 | | -0.241564 | | 5 5 | 1 2 | 140 | | 0.626926 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.4031 % / 1.3846 % ||T1||/||T2|| : 7.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944220 | | 5 5 | 1 2 | 140 | | 0.214736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041888 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.042558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 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= 0.699139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523033 14.232450 2 0.595339 16.200003 3 0.699132 19.024356 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.707775621653298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1406 % Double Excitation Contribution (+/-): 0.2878 % / 0.5717 % ||T1||/||T2|| : 10.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.647748 | | 5 5 | 1 2 | 140 | | 0.726261 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1895 % Double Excitation Contribution (+/-): 0.4275 % / 1.3830 % ||T1||/||T2|| : 7.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.720689 | | 1 1 | 2 3 | 56 | | -0.241566 | | 5 5 | 1 2 | 140 | | 0.626926 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.4031 % / 1.3846 % ||T1||/||T2|| : 7.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944221 | | 5 5 | 1 2 | 140 | | 0.214733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041888 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.042558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 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= 0.595339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522974 14.230852 2 0.595364 16.200687 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.811543548512162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1460 % Double Excitation Contribution (+/-): 0.2849 % / 0.5691 % ||T1||/||T2|| : 10.7748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.647622 | | 5 5 | 1 2 | 140 | | 0.726419 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2052 % Double Excitation Contribution (+/-): 0.4240 % / 1.3708 % ||T1||/||T2|| : 7.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.721015 | | 1 1 | 2 3 | 56 | | -0.241652 | | 5 5 | 1 2 | 140 | | 0.626644 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026794 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522937 14.229831 Converged root to diff. 0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.883971161201160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.2830 % / 0.5675 % ||T1||/||T2|| : 10.7971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.647635 | | 5 5 | 1 2 | 140 | | 0.726436 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.954953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5863055744 15.9541862489 2 0.6131900676 16.6857505232 3 0.9527689481 25.9261619101 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.820602283707629 @@ 2 2 -105.793717790488785 @@ 2 3 -105.454138909989098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1354 % Double Excitation Contribution : 5.8646 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.910685 | | 6 5 | 1 2 | 97 | | 0.320023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107104 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2763 % Double Excitation Contribution : 4.7237 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.312000 | | 6 5 | 1 2 | 97 | | 0.907441 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.064558 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050248 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047210 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3635 % Double Excitation Contribution : 5.6365 % ||T1||/||T2|| : 4.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.439133 | | 6 5 | 2 2 | 98 | | 0.838732 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096159 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.063786 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.063871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 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= 0.952769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586304 15.954132 2 0.613189 16.685709 3 0.952769 25.926171 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.454138558833861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1355 % Double Excitation Contribution : 5.8645 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.910679 | | 6 5 | 1 2 | 97 | | 0.320043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107103 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2763 % Double Excitation Contribution : 4.7237 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.311999 | | 6 5 | 1 2 | 97 | | 0.907441 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.064558 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050248 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047210 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3635 % Double Excitation Contribution : 5.6365 % ||T1||/||T2|| : 4.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.439133 | | 6 5 | 2 2 | 98 | | 0.838733 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096158 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.063785 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.063871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 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= 0.613189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586302 15.954092 2 0.613158 16.684873 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.793750035406603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3045 % Double Excitation Contribution : 5.6955 % ||T1||/||T2|| : 4.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.909715 | | 6 5 | 1 2 | 97 | | 0.325419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.104034 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069509 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194221 Printed all double excitations greater than 0.047731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3868 % Double Excitation Contribution : 4.6132 % ||T1||/||T2|| : 4.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.314454 | | 6 5 | 1 2 | 97 | | 0.907237 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065489 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046108 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.062911 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.049784 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.046746 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.048629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586303 15.954114 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.820604929989400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3155 % Double Excitation Contribution : 5.6845 % ||T1||/||T2|| : 4.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.909767 | | 6 5 | 1 2 | 97 | | 0.325444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.103847 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069385 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194232 Printed all double excitations greater than 0.047684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.889370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5414933309 14.7347830743 2 0.5902080572 16.0603782096 3 0.8880604066 24.1653529267 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.865414527188747 @@ 2 2 -105.816699800841604 @@ 2 3 -105.518847451451691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9601 % Double Excitation Contribution (+/-): 0.1999 % / 0.8400 % ||T1||/||T2|| : 9.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.471169 | | 6 5 | 1 2 | 97 | | 0.827633 | | 6 5 | 2 2 | 98 | | -0.269668 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.024128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2651 % Double Excitation Contribution (+/-): 0.3961 % / 1.3387 % ||T1||/||T2|| : 7.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.858915 | | 6 5 | 1 2 | 97 | | -0.443906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036543 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5290 % Double Excitation Contribution (+/-): 0.3035 % / 1.1675 % ||T1||/||T2|| : 8.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.317837 | | 6 5 | 2 2 | 98 | | 0.911418 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.028371 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.048463 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024257 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= 0.888060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541491 14.734719 2 0.590205 16.060282 3 0.888059 24.165309 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.518849065168467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9600 % Double Excitation Contribution (+/-): 0.1999 % / 0.8400 % ||T1||/||T2|| : 9.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.471179 | | 6 5 | 1 2 | 97 | | 0.827629 | | 6 5 | 2 2 | 98 | | -0.269663 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.024128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2652 % Double Excitation Contribution (+/-): 0.3961 % / 1.3387 % ||T1||/||T2|| : 7.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.858907 | | 6 5 | 1 2 | 97 | | -0.443920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036542 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5290 % Double Excitation Contribution (+/-): 0.3035 % / 1.1675 % ||T1||/||T2|| : 8.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.317831 | | 6 5 | 2 2 | 98 | | 0.911420 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.028371 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.048463 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024257 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= 0.590205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541347 14.730813 2 0.590253 16.061599 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.816654952475048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9789 % Double Excitation Contribution (+/-): 0.1955 % / 0.8255 % ||T1||/||T2|| : 9.8457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.471336 | | 6 5 | 1 2 | 97 | | 0.827748 | | 6 5 | 2 2 | 98 | | -0.269377 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020398 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3080 % Double Excitation Contribution (+/-): 0.3864 % / 1.3056 % ||T1||/||T2|| : 7.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.858856 | | 6 5 | 1 2 | 97 | | -0.444533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.035635 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033862 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026016 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541328 14.730276 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.865580161705140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1949 % / 0.8237 % ||T1||/||T2|| : 9.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.471374 | | 6 5 | 1 2 | 97 | | 0.827758 | | 6 5 | 2 2 | 98 | | -0.269332 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020362 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.954953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5863055744 15.9541862483 2 0.6131900676 16.6857505229 3 0.9527689481 25.9261619099 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.820602283730565 @@ 3 2 -105.793717790499599 @@ 3 3 -105.454138909994782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1354 % Double Excitation Contribution : 5.8646 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.910685 | | 7 5 | 1 2 | 97 | | 0.320023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107104 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2763 % Double Excitation Contribution : 4.7237 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.312000 | | 7 5 | 1 2 | 97 | | 0.907441 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.064558 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047210 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.050248 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3635 % Double Excitation Contribution : 5.6365 % ||T1||/||T2|| : 4.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.439133 | | 7 5 | 2 2 | 98 | | 0.838732 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096159 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.063786 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.063871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 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= 0.952769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586304 15.954132 2 0.613189 16.685709 3 0.952769 25.926171 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.454138558839574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1355 % Double Excitation Contribution : 5.8645 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.910679 | | 7 5 | 1 2 | 97 | | 0.320043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107103 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2763 % Double Excitation Contribution : 4.7237 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.311999 | | 7 5 | 1 2 | 97 | | 0.907441 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.064558 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047210 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.050248 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3635 % Double Excitation Contribution : 5.6365 % ||T1||/||T2|| : 4.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.439133 | | 7 5 | 2 2 | 98 | | 0.838733 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096158 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.063785 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.063871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 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= 0.613189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586302 15.954092 2 0.613158 16.684873 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.793750035412728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3045 % Double Excitation Contribution : 5.6955 % ||T1||/||T2|| : 4.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.909715 | | 7 5 | 1 2 | 97 | | 0.325419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.104034 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069509 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194221 Printed all double excitations greater than 0.047731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3868 % Double Excitation Contribution : 4.6132 % ||T1||/||T2|| : 4.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.314454 | | 7 5 | 1 2 | 97 | | 0.907237 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065489 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046108 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.062911 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.046746 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.049784 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.048629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586303 15.954114 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.820604930001480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3155 % Double Excitation Contribution : 5.6845 % ||T1||/||T2|| : 4.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.909767 | | 7 5 | 1 2 | 97 | | 0.325444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.103847 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069385 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194232 Printed all double excitations greater than 0.047684 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.889370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5414933309 14.7347830743 2 0.5902080572 16.0603782093 3 0.8880604066 24.1653529266 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.865414527189088 @@ 3 2 -105.816699800852277 @@ 3 3 -105.518847451454064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9601 % Double Excitation Contribution (+/-): 0.1999 % / 0.8400 % ||T1||/||T2|| : 9.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.471169 | | 7 5 | 1 2 | 97 | | 0.827633 | | 7 5 | 2 2 | 98 | | -0.269668 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.024128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2651 % Double Excitation Contribution (+/-): 0.3961 % / 1.3387 % ||T1||/||T2|| : 7.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.858915 | | 7 5 | 1 2 | 97 | | -0.443906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036543 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5290 % Double Excitation Contribution (+/-): 0.3035 % / 1.1675 % ||T1||/||T2|| : 8.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.317837 | | 7 5 | 2 2 | 98 | | 0.911418 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | -0.028371 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.048463 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024257 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= 0.888060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541491 14.734719 2 0.590205 16.060282 3 0.888059 24.165309 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.518849065170841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9600 % Double Excitation Contribution (+/-): 0.1999 % / 0.8400 % ||T1||/||T2|| : 9.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.471179 | | 7 5 | 1 2 | 97 | | 0.827629 | | 7 5 | 2 2 | 98 | | -0.269663 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.024128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2652 % Double Excitation Contribution (+/-): 0.3961 % / 1.3387 % ||T1||/||T2|| : 7.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.858907 | | 7 5 | 1 2 | 97 | | -0.443920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036542 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5290 % Double Excitation Contribution (+/-): 0.3035 % / 1.1675 % ||T1||/||T2|| : 8.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.317831 | | 7 5 | 2 2 | 98 | | 0.911420 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | -0.028371 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.048463 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024257 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= 0.590205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541347 14.730813 2 0.590253 16.061599 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.816654952481016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9789 % Double Excitation Contribution (+/-): 0.1955 % / 0.8255 % ||T1||/||T2|| : 9.8457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.471336 | | 7 5 | 1 2 | 97 | | 0.827748 | | 7 5 | 2 2 | 98 | | -0.269377 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020398 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3080 % Double Excitation Contribution (+/-): 0.3864 % / 1.3056 % ||T1||/||T2|| : 7.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.858856 | | 7 5 | 1 2 | 97 | | -0.444533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.035635 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033862 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026016 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541328 14.730276 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.865580161706092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1949 % / 0.8237 % ||T1||/||T2|| : 9.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.471374 | | 7 5 | 1 2 | 97 | | 0.827758 | | 7 5 | 2 2 | 98 | | -0.269332 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020362 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.984475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9652928033 26.2669533457 2 0.9706281453 26.4121353859 3 0.9811222721 26.6976951034 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.441615054788159 @@ 4 2 -105.436279712819996 @@ 4 3 -105.425785585976172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6361 % Double Excitation Contribution : 5.3639 % ||T1||/||T2|| : 4.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.649215 | | 3 2 | 1 1 | 25 | | 0.649215 | | 4 1 | 1 3 | 17 | | -0.302567 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.058048 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048894 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048894 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.058048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4173 % Double Excitation Contribution : 5.5827 % ||T1||/||T2|| : 4.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.682528 | | 3 2 | 1 1 | 25 | | 0.682528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059753 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051348 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051348 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194337 Printed all double excitations greater than 0.047255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8002 % Double Excitation Contribution : 6.1998 % ||T1||/||T2|| : 3.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.210989 | | 3 2 | 1 1 | 25 | | 0.210989 | | 4 1 | 1 3 | 17 | | 0.915677 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.079898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193701 Printed all double excitations greater than 0.049799 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.965289 26.266855 2 0.970628 26.412129 3 0.981121 26.697673 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 -105.425786398170601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6361 % Double Excitation Contribution : 5.3639 % ||T1||/||T2|| : 4.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.649224 | | 3 2 | 1 1 | 25 | | 0.649224 | | 4 1 | 1 3 | 17 | | -0.302525 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.058049 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048894 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048894 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.058049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4189 % Double Excitation Contribution : 5.5811 % ||T1||/||T2|| : 4.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.682534 | | 3 2 | 1 1 | 25 | | 0.682534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059737 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051340 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051340 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8002 % Double Excitation Contribution : 6.1998 % ||T1||/||T2|| : 3.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.210969 | | 3 2 | 1 1 | 25 | | 0.210969 | | 4 1 | 1 3 | 17 | | 0.915686 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.079899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193701 Printed all double excitations greater than 0.049799 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= 0.970628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.965296 26.267038 2 0.970631 26.412217 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.436276703594615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6423 % Double Excitation Contribution : 5.3577 % ||T1||/||T2|| : 4.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.649249 | | 3 2 | 1 1 | 25 | | 0.649249 | | 4 1 | 1 3 | 17 | | -0.302524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.057986 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048847 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048847 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.057986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4243 % Double Excitation Contribution : 5.5757 % ||T1||/||T2|| : 4.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.682555 | | 3 2 | 1 1 | 25 | | 0.682555 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059682 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051298 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051298 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047226 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.965296 26.267052 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 -105.441611424102405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6456 % Double Excitation Contribution : 5.3544 % ||T1||/||T2|| : 4.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.649261 | | 3 2 | 1 1 | 25 | | 0.649261 | | 4 1 | 1 3 | 17 | | -0.302527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.057944 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048809 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048809 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.057944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046279 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.979229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9532697765 25.9397901449 2 0.9716531410 26.4400269397 3 0.9765584241 26.5735064829 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.453638081560243 @@ 4 2 -105.435254717047641 @@ 4 3 -105.430349433944457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3061 % Double Excitation Contribution (+/-): 0.4667 % / 1.2272 % ||T1||/||T2|| : 7.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.592635 | | 3 2 | 1 1 | 25 | | 0.592635 | | 4 1 | 1 3 | 17 | | -0.511228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011544 | | 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008739 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006113 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 | | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 | | 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010170 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008135 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005972 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008739 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011544 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006113 | | 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008135 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005972 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 | | 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010170 | | 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009382 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005425 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012935 | | 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009200 | | 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 | | 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008380 | | 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005685 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025668 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011468 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007144 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022219 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011181 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013986 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005709 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 | | 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006730 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 | | 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005643 | | 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006730 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 | | 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008271 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009487 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006416 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019086 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009487 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022219 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011181 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013986 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005709 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 | | 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025668 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011468 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007144 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008271 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006416 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008704 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012698 | | 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006028 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012504 | | 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005467 | | 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006739 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008704 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012698 | | 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006028 | | 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008329 | | 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0402 % Double Excitation Contribution (+/-): 0.5250 % / 1.4349 % ||T1||/||T2|| : 7.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.695585 | | 3 2 | 1 1 | 25 | | -0.695585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031073 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.027999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2115 % Double Excitation Contribution (+/-): 0.3803 % / 1.4081 % ||T1||/||T2|| : 7.4104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.359503 | | 3 2 | 1 1 | 25 | | 0.359503 | | 4 1 | 1 3 | 17 | | 0.843533 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.031128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026747 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= 0.976558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.953262 25.939591 2 0.971645 26.439798 3 0.976553 26.573346 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.430355341938267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3061 % Double Excitation Contribution (+/-): 0.4667 % / 1.2272 % ||T1||/||T2|| : 7.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.592659 | | 3 2 | 1 1 | 25 | | 0.592659 | | 4 1 | 1 3 | 17 | | -0.511172 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011545 | | 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008738 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006114 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 | | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 | | 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010169 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008136 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005973 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008738 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011545 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006114 | | 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008136 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005973 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 | | 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010169 | | 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009381 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005424 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012934 | | 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009199 | | 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 | | 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008379 | | 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025669 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011469 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007145 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022220 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011182 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013987 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005710 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 | | 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006729 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 | | 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005642 | | 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006729 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 | | 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008272 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009488 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006417 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019084 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009488 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022220 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011182 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013987 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005710 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 | | 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025669 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011469 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007145 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008272 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006417 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008703 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012697 | | 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006027 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012503 | | 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005466 | | 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006738 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008703 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012697 | | 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006027 | | 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008328 | | 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0402 % Double Excitation Contribution (+/-): 0.5250 % / 1.4349 % ||T1||/||T2|| : 7.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.695585 | | 3 2 | 1 1 | 25 | | -0.695585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031073 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.027999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2116 % Double Excitation Contribution (+/-): 0.3803 % / 1.4081 % ||T1||/||T2|| : 7.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.359463 | | 3 2 | 1 1 | 25 | | 0.359463 | | 4 1 | 1 3 | 17 | | 0.843567 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026746 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= 0.971645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.953249 25.939227 2 0.971656 26.440097 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.435252152199595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3061 % Double Excitation Contribution (+/-): 0.4667 % / 1.2272 % ||T1||/||T2|| : 7.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.592659 | | 3 2 | 1 1 | 25 | | 0.592659 | | 4 1 | 1 3 | 17 | | -0.511172 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011545 | | 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008738 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006114 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 | | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 | | 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010169 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008136 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005973 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008738 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011545 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006114 | | 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008136 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005973 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 | | 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010169 | | 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009381 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005424 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012934 | | 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009199 | | 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 | | 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008379 | | 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025669 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011469 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007145 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022220 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011182 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013987 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005710 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 | | 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006729 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 | | 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005642 | | 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006729 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 | | 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008272 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009488 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006417 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019084 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009488 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022220 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011182 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013987 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005710 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 | | 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025669 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011469 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007145 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008272 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006417 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008703 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012697 | | 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006027 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012503 | | 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005466 | | 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006738 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008703 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012697 | | 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006027 | | 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008328 | | 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0416 % Double Excitation Contribution (+/-): 0.5245 % / 1.4339 % ||T1||/||T2|| : 7.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.695591 | | 3 2 | 1 1 | 25 | | -0.695591 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031053 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.953249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.953270 25.939787 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.453638212778799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.4655 % / 1.2246 % ||T1||/||T2|| : 7.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.592683 | | 3 2 | 1 1 | 25 | | 0.592683 | | 4 1 | 1 3 | 17 | | -0.511159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005284 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005284 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005474 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006919 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006238 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007086 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007298 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006849 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011539 | | 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005751 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008725 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006335 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006110 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006238 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007086 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005474 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006919 | | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007116 | | 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010162 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006099 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008123 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005420 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006523 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005963 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007298 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008725 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006849 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011539 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006335 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006110 | | 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005751 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006099 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008123 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005963 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005420 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006523 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007116 | | 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010162 | | 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009377 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008957 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005414 | | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012920 | | 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009192 | | 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005663 | | 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008376 | | 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018789 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025618 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009624 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008678 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009932 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011457 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008126 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009886 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006108 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007142 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017843 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022179 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008442 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011167 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010772 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013975 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005707 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 | | 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006725 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008957 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014727 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011163 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007267 | | 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005638 | | 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006725 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005341 | | 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005522 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012949 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008262 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009479 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006409 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007278 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019061 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012949 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009479 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007278 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017843 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022179 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008442 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011167 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010772 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013975 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005707 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005341 | | 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005522 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014727 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011163 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007267 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018789 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025618 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009624 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008678 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009932 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011457 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008126 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009886 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006108 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007142 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008262 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006409 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016210 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016361 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016210 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016361 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008696 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012690 | | 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006026 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012495 | | 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005462 | | 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006737 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008696 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012690 | | 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006026 | | 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008322 | | 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.005200 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.682070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5553202945 15.1110338931 2 0.6068481982 16.5131794774 3 0.6805210614 18.5179200634 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.851587563593554 @@ 5 2 -105.800059659925665 @@ 5 3 -105.726386796737387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9538 % Double Excitation Contribution : 5.0462 % ||T1||/||T2|| : 4.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.925190 | | 5 1 | 1 3 | 57 | | -0.280889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052943 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073981 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0629 % Double Excitation Contribution : 5.9371 % ||T1||/||T2|| : 3.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.259567 | | 1 5 | 2 2 | 145 | | -0.376733 | | 5 1 | 1 3 | 57 | | 0.847939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.082255 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097905 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193972 Printed all double excitations greater than 0.048732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9625 % Double Excitation Contribution : 5.0375 % ||T1||/||T2|| : 4.3418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.895728 | | 5 1 | 1 3 | 57 | | 0.342981 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046307 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046307 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.093296 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.046700 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.070890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044889 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= 0.680521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555320 15.111025 2 0.606847 16.513157 3 0.680520 18.517894 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 -105.726387771910012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9538 % Double Excitation Contribution : 5.0462 % ||T1||/||T2|| : 4.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.925190 | | 5 1 | 1 3 | 57 | | -0.280888 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052943 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073981 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0629 % Double Excitation Contribution : 5.9371 % ||T1||/||T2|| : 3.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.259563 | | 1 5 | 2 2 | 145 | | -0.376735 | | 5 1 | 1 3 | 57 | | 0.847939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.082256 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097905 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193972 Printed all double excitations greater than 0.048732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9625 % Double Excitation Contribution : 5.0375 % ||T1||/||T2|| : 4.3418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.895727 | | 5 1 | 1 3 | 57 | | 0.342983 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046307 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046307 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.093296 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.046700 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.070890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044889 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= 0.606847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555328 15.111256 2 0.606868 16.513727 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -105.800039523472194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9768 % Double Excitation Contribution : 5.0232 % ||T1||/||T2|| : 4.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.925305 | | 5 1 | 1 3 | 57 | | -0.280931 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052791 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073798 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0972 % Double Excitation Contribution : 5.9028 % ||T1||/||T2|| : 3.9926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.259527 | | 1 5 | 2 2 | 145 | | -0.376846 | | 5 1 | 1 3 | 57 | | 0.848104 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081836 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097469 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194007 Printed all double excitations greater than 0.048591 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555335 15.111424 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.851573214948516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9923 % Double Excitation Contribution : 5.0077 % ||T1||/||T2|| : 4.3554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.925381 | | 5 1 | 1 3 | 57 | | -0.280958 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052683 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073678 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.115802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194928 Printed all double excitations greater than 0.044756 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.672361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5135412742 13.9741689193 2 0.6023073373 16.3896163683 3 0.6709978919 18.2587814397 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.893366583913775 @@ 5 2 -105.804600520768460 @@ 5 3 -105.735909966219680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1692 % Double Excitation Contribution (+/-): 0.1696 % / 0.6612 % ||T1||/||T2|| : 10.9252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.890033 | | 5 1 | 1 3 | 57 | | -0.410059 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008675 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005682 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008384 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004119 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007998 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005343 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008474 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007501 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003708 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004811 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004322 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007998 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004811 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004322 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004376 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009784 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007668 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003789 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009034 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006471 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004035 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004015 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007399 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004677 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005603 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010807 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010357 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017920 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006635 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009794 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005313 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004015 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007399 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004035 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004677 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005603 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010807 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010357 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017920 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006635 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009794 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005313 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011380 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006659 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017910 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014590 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012025 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012217 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007776 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006425 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003987 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007543 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016076 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014213 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004889 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011380 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006659 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008124 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007148 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009057 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006791 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006565 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011891 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005841 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004446 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006447 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009330 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004094 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004923 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007975 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005187 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008791 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009393 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007838 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004609 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010046 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006514 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004732 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004007 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004178 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005041 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005041 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004446 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006447 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009330 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004094 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007975 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005187 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004923 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008791 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009393 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007838 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004609 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005041 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010046 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006514 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004732 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004007 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004178 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005041 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004178 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2937 % Double Excitation Contribution (+/-): 0.3544 % / 1.3519 % ||T1||/||T2|| : 7.5899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.387031 | | 1 5 | 2 2 | 145 | | -0.439053 | | 5 1 | 1 3 | 57 | | 0.790524 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044019 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4781 % Double Excitation Contribution (+/-): 0.3109 % / 1.2109 % ||T1||/||T2|| : 8.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.884313 | | 5 1 | 1 3 | 57 | | 0.393164 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.044871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024673 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= 0.670998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513539 13.974119 2 0.602304 16.389520 3 0.670995 18.258703 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -105.735912855301791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1692 % Double Excitation Contribution (+/-): 0.1696 % / 0.6612 % ||T1||/||T2|| : 10.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.890032 | | 5 1 | 1 3 | 57 | | -0.410061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008675 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005682 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008385 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004119 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007998 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005343 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008474 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007501 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003708 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004811 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004322 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007998 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004811 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004322 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004376 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009784 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007668 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003789 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009035 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006471 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004035 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004015 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007399 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004677 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005603 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010807 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010357 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017920 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006635 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009794 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005313 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004015 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007399 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004035 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004677 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005603 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010807 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010357 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017920 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006635 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009794 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005313 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011380 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006659 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017910 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014590 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012025 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012217 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007776 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006425 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003987 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007543 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016076 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014213 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004889 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011380 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006659 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008124 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007148 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009057 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006791 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006565 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011891 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005841 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004446 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006447 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009330 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004094 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004923 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007975 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005187 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008791 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009393 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007838 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004609 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010046 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006514 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004732 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004007 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004178 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005041 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005041 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004446 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006447 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009330 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004094 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007975 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005187 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004923 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008791 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009393 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007838 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004609 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005041 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010046 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006514 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004732 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004007 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004178 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005041 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004178 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2937 % Double Excitation Contribution (+/-): 0.3544 % / 1.3519 % ||T1||/||T2|| : 7.5899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.387034 | | 1 5 | 2 2 | 145 | | -0.439045 | | 5 1 | 1 3 | 57 | | 0.790527 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044019 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.3109 % / 1.2109 % ||T1||/||T2|| : 8.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.884317 | | 5 1 | 1 3 | 57 | | 0.393156 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.044871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024673 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= 0.602304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513511 13.973354 2 0.602301 16.389437 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -105.804607119356703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1720 % Double Excitation Contribution (+/-): 0.1690 % / 0.6590 % ||T1||/||T2|| : 10.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.889996 | | 5 1 | 1 3 | 57 | | -0.410190 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008635 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005674 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008378 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004118 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007972 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005329 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008463 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007496 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003705 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004805 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004316 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007972 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004805 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004316 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004358 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009741 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007650 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003783 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009023 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006465 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004037 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004012 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007394 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004675 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005589 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010781 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010340 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017894 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006630 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009788 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003640 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005312 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004012 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007394 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004037 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004675 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005589 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010781 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010340 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017894 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006630 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009788 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003640 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005312 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011346 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006652 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017838 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014558 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012007 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012206 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007774 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006421 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003986 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007541 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016013 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014198 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004890 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011346 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006652 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008091 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007126 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009038 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006780 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006551 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011874 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005834 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004443 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006434 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009319 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004093 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004919 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007948 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005180 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008769 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009381 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007812 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004602 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010013 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006500 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004725 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004006 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004169 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005031 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005031 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004443 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006434 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009319 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004093 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007948 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005180 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004919 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008769 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009381 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007812 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004602 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005031 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010013 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006500 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004725 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004006 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004169 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005031 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004169 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.003640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3031 % Double Excitation Contribution (+/-): 0.3524 % / 1.3444 % ||T1||/||T2|| : 7.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.387156 | | 1 5 | 2 2 | 145 | | -0.439052 | | 5 1 | 1 3 | 57 | | 0.790526 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.043786 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026053 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513477 13.972410 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.893431240403615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1761 % Double Excitation Contribution (+/-): 0.1682 % / 0.6557 % ||T1||/||T2|| : 10.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.890000 | | 5 1 | 1 3 | 57 | | -0.410234 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008552 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005662 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008368 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004116 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007936 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005319 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008452 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007494 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003704 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004796 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004310 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007936 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004796 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004310 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004349 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009663 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007620 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003773 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009006 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006458 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004034 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004008 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007389 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004673 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005568 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010743 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010320 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017858 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006625 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009780 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003640 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005311 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004008 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007389 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004034 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004673 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005568 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010743 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010320 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017858 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006625 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009780 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003640 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005311 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011304 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003631 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006646 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017710 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014513 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.011981 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012194 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007774 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006428 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003991 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007540 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.015892 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014178 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004885 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011304 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003631 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006646 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008027 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007089 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009015 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006764 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006540 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011870 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005833 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004439 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006413 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009298 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004087 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004912 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007908 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005171 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008728 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009357 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007767 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004591 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.009968 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006491 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004722 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004002 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004159 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005022 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005022 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004439 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006413 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009298 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004087 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007908 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005171 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004912 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008728 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009357 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007767 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004591 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005022 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.009968 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006491 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004722 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004002 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004159 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005022 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004159 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.003631 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.957965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5466675968 14.8755820107 2 0.6245804220 16.9956978344 3 0.9546550411 25.9774851127 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.860240261324208 @@ 6 2 -105.782327436040262 @@ 6 3 -105.452252816940955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.943920 | | 6 1 | 1 3 | 33 | | 0.230024 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.044046 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044628 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066087 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.080822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5103 % Double Excitation Contribution : 5.4897 % ||T1||/||T2|| : 4.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.231401 | | 6 1 | 1 3 | 33 | | 0.909917 | | 6 1 | 2 3 | 34 | | -0.236889 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047688 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051283 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.092423 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4360 % Double Excitation Contribution : 5.5640 % ||T1||/||T2|| : 4.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.227293 | | 6 1 | 2 3 | 34 | | 0.917081 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.063098 | | 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.094646 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.058550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047176 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= 0.954655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546665 14.875517 2 0.624578 16.995631 3 0.954655 25.977495 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.452252468836164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.943920 | | 6 1 | 1 3 | 33 | | 0.230024 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.044046 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044628 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066087 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.080822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5103 % Double Excitation Contribution : 5.4897 % ||T1||/||T2|| : 4.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.231402 | | 6 1 | 1 3 | 33 | | 0.909916 | | 6 1 | 2 3 | 34 | | -0.236892 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047688 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051283 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.092423 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4360 % Double Excitation Contribution : 5.5640 % ||T1||/||T2|| : 4.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.227288 | | 6 1 | 2 3 | 34 | | 0.917083 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.063098 | | 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.094646 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.058549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047176 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= 0.624578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546578 14.873150 2 0.624622 16.996829 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.782285873257294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3849 % Double Excitation Contribution : 4.6151 % ||T1||/||T2|| : 4.5462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.944433 | | 6 1 | 1 3 | 33 | | 0.230179 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043666 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044229 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057333 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045762 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.064870 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.079067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6526 % Double Excitation Contribution : 5.3474 % ||T1||/||T2|| : 4.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.231560 | | 6 1 | 1 3 | 33 | | 0.910595 | | 6 1 | 2 3 | 34 | | -0.237090 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047266 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.050856 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.090019 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.059214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046249 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546563 14.872739 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.860344748296868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4052 % Double Excitation Contribution : 4.5948 % ||T1||/||T2|| : 4.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.944536 | | 6 1 | 1 3 | 33 | | 0.230204 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043585 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044145 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057156 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045655 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.064644 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.078730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042871 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.922785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5394860645 14.6801625757 2 0.5981657392 16.2769177500 3 0.9193325510 25.0163112626 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.867421793639551 @@ 6 2 -105.808742118912079 @@ 6 3 -105.487575307067303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.1998 % / 0.9597 % ||T1||/||T2|| : 9.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.912653 | | 6 1 | 1 3 | 33 | | 0.365503 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028509 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3202 % / 1.2190 % ||T1||/||T2|| : 7.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.376351 | | 6 1 | 1 3 | 33 | | 0.854898 | | 6 1 | 2 3 | 34 | | -0.319612 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.034048 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1774 % Double Excitation Contribution (+/-): 0.3479 % / 1.4748 % ||T1||/||T2|| : 7.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.322726 | | 6 1 | 2 3 | 34 | | 0.910296 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.028932 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.045706 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027001 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= 0.919333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539479 14.679967 2 0.598157 16.276692 3 0.919326 25.016139 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.487581650765819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.1998 % / 0.9597 % ||T1||/||T2|| : 9.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.912650 | | 6 1 | 1 3 | 33 | | 0.365512 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028509 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3202 % / 1.2190 % ||T1||/||T2|| : 7.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.376345 | | 6 1 | 1 3 | 33 | | 0.854905 | | 6 1 | 2 3 | 34 | | -0.319602 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.034048 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1774 % Double Excitation Contribution (+/-): 0.3479 % / 1.4747 % ||T1||/||T2|| : 7.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.322707 | | 6 1 | 2 3 | 34 | | 0.910302 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.028931 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.045706 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027001 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= 0.598157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539315 14.675511 2 0.598183 16.277388 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.808724838913335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8662 % Double Excitation Contribution (+/-): 0.1950 % / 0.9388 % ||T1||/||T2|| : 9.3381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.912432 | | 6 1 | 1 3 | 33 | | 0.366366 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.027950 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.039697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4984 % Double Excitation Contribution (+/-): 0.3127 % / 1.1889 % ||T1||/||T2|| : 8.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.376144 | | 6 1 | 1 3 | 33 | | 0.855228 | | 6 1 | 2 3 | 34 | | -0.319552 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026010 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.033164 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024508 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539290 14.674834 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.867617604849784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8698 % Double Excitation Contribution (+/-): 0.1943 % / 0.9359 % ||T1||/||T2|| : 9.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.912448 | | 6 1 | 1 3 | 33 | | 0.366388 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.027882 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.957965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5466675968 14.8755820104 2 0.6245804220 16.9956978343 3 0.9546550411 25.9774851126 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.860240261334951 @@ 7 2 -105.782327436042252 @@ 7 3 -105.452252816943172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.943920 | | 7 1 | 1 3 | 33 | | 0.230024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044628 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.044046 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066087 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.080822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5103 % Double Excitation Contribution : 5.4897 % ||T1||/||T2|| : 4.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.231401 | | 7 1 | 1 3 | 33 | | 0.909917 | | 7 1 | 2 3 | 34 | | -0.236889 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051283 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047688 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.092423 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4360 % Double Excitation Contribution : 5.5640 % ||T1||/||T2|| : 4.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.227293 | | 7 1 | 2 3 | 34 | | 0.917081 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.063098 | | 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.094646 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.058550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047176 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= 0.954655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546665 14.875517 2 0.624578 16.995631 3 0.954655 25.977495 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.452252468838424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.943920 | | 7 1 | 1 3 | 33 | | 0.230024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044628 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.044046 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066087 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.080822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5103 % Double Excitation Contribution : 5.4897 % ||T1||/||T2|| : 4.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.231402 | | 7 1 | 1 3 | 33 | | 0.909916 | | 7 1 | 2 3 | 34 | | -0.236892 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051283 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047688 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.092423 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4360 % Double Excitation Contribution : 5.5640 % ||T1||/||T2|| : 4.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.227288 | | 7 1 | 2 3 | 34 | | 0.917083 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.063098 | | 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.094646 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.058549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047176 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= 0.624578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546578 14.873150 2 0.624622 16.996829 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.782285873259170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3849 % Double Excitation Contribution : 4.6151 % ||T1||/||T2|| : 4.5462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.944433 | | 7 1 | 1 3 | 33 | | 0.230179 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044229 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043666 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057333 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045762 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.064870 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.079067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6526 % Double Excitation Contribution : 5.3474 % ||T1||/||T2|| : 4.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.231560 | | 7 1 | 1 3 | 33 | | 0.910595 | | 7 1 | 2 3 | 34 | | -0.237090 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.050856 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047266 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.090019 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.059214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046249 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546563 14.872739 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.860344748302296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4052 % Double Excitation Contribution : 4.5948 % ||T1||/||T2|| : 4.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.944536 | | 7 1 | 1 3 | 33 | | 0.230204 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044145 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043585 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057156 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045655 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.064644 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.078730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042871 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.922785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5394860644 14.6801625756 2 0.5981657392 16.2769177498 3 0.9193325510 25.0163112624 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.867421793643146 @@ 7 2 -105.808742118917962 @@ 7 3 -105.487575307073470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.1998 % / 0.9597 % ||T1||/||T2|| : 9.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.912653 | | 7 1 | 1 3 | 33 | | 0.365503 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028509 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3202 % / 1.2190 % ||T1||/||T2|| : 7.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.376351 | | 7 1 | 1 3 | 33 | | 0.854898 | | 7 1 | 2 3 | 34 | | -0.319612 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.034048 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1774 % Double Excitation Contribution (+/-): 0.3479 % / 1.4748 % ||T1||/||T2|| : 7.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.322726 | | 7 1 | 2 3 | 34 | | 0.910296 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.028932 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.045706 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027001 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= 0.919333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539479 14.679967 2 0.598157 16.276692 3 0.919326 25.016139 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.487581650772043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.1998 % / 0.9597 % ||T1||/||T2|| : 9.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.912650 | | 7 1 | 1 3 | 33 | | 0.365512 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028509 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3202 % / 1.2190 % ||T1||/||T2|| : 7.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.376345 | | 7 1 | 1 3 | 33 | | 0.854905 | | 7 1 | 2 3 | 34 | | -0.319602 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.034048 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1774 % Double Excitation Contribution (+/-): 0.3479 % / 1.4747 % ||T1||/||T2|| : 7.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.322707 | | 7 1 | 2 3 | 34 | | 0.910302 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.028931 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.045706 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027001 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= 0.598157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539315 14.675511 2 0.598183 16.277388 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.808724838917229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8662 % Double Excitation Contribution (+/-): 0.1950 % / 0.9388 % ||T1||/||T2|| : 9.3381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.912432 | | 7 1 | 1 3 | 33 | | 0.366366 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.027950 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.039697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4984 % Double Excitation Contribution (+/-): 0.3127 % / 1.1889 % ||T1||/||T2|| : 8.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.376144 | | 7 1 | 1 3 | 33 | | 0.855228 | | 7 1 | 2 3 | 34 | | -0.319552 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026010 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.033164 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024508 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539290 14.674834 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.867617604851631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8698 % Double Excitation Contribution (+/-): 0.1943 % / 0.9359 % ||T1||/||T2|| : 9.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.912448 | | 7 1 | 1 3 | 33 | | 0.366388 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.027882 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.998070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9488875495 25.8205436812 2 0.9920433957 26.9948739943 3 0.9951111045 27.0783505951 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.458020308602073 @@ 8 2 -105.414864462355155 @@ 8 3 -105.411796753629488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9610 % Double Excitation Contribution : 5.0390 % ||T1||/||T2|| : 4.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.970140 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050478 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050478 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4954 % Double Excitation Contribution : 5.5046 % ||T1||/||T2|| : 4.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652962 | | 6 3 | 2 1 | 42 | | -0.206675 | | 7 2 | 1 1 | 25 | | 0.652962 | | 7 2 | 2 1 | 26 | | -0.206675 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049380 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049380 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050055 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5169 % Double Excitation Contribution : 4.4831 % ||T1||/||T2|| : 4.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.654524 | | 6 3 | 2 1 | 42 | | 0.217281 | | 7 2 | 1 1 | 25 | | 0.654524 | | 7 2 | 2 1 | 26 | | -0.217281 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.049461 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.043640 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.049461 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.043640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042347 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= 0.995111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948888 25.820545 2 0.992041 26.994805 3 0.995108 27.078256 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.411800216508269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9610 % Double Excitation Contribution : 5.0390 % ||T1||/||T2|| : 4.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.970141 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050477 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050477 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4954 % Double Excitation Contribution : 5.5046 % ||T1||/||T2|| : 4.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652962 | | 6 3 | 2 1 | 42 | | -0.206675 | | 7 2 | 1 1 | 25 | | 0.652962 | | 7 2 | 2 1 | 26 | | -0.206675 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049380 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049380 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050055 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5169 % Double Excitation Contribution : 4.4831 % ||T1||/||T2|| : 4.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.654524 | | 6 3 | 2 1 | 42 | | 0.217281 | | 7 2 | 1 1 | 25 | | 0.654524 | | 7 2 | 2 1 | 26 | | -0.217281 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.049461 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.043640 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.049461 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.043640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042347 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= 0.992041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948888 25.820547 2 0.992045 26.994921 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.414862717265876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9611 % Double Excitation Contribution : 5.0389 % ||T1||/||T2|| : 4.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.970143 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050477 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050477 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4979 % Double Excitation Contribution : 5.5021 % ||T1||/||T2|| : 4.1442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652975 | | 6 3 | 2 1 | 42 | | -0.206667 | | 7 2 | 1 1 | 25 | | 0.652975 | | 7 2 | 2 1 | 26 | | -0.206667 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049364 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049364 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050032 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194420 Printed all double excitations greater than 0.046913 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948899 25.820850 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -105.458009041531724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9801 % Double Excitation Contribution : 5.0199 % ||T1||/||T2|| : 4.3498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.970243 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045687 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045687 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051316 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050166 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050166 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044810 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.995993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9307935232 25.3281801803 2 0.9843607344 26.7858181441 3 0.9922456019 27.0003763040 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.476114334875078 @@ 8 2 -105.422547123722936 @@ 8 3 -105.414662256188350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7731 % Double Excitation Contribution (+/-): 0.1803 % / 1.0466 % ||T1||/||T2|| : 8.9724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.932120 | | 6 3 | 1 1 | 41 | | -0.207390 | | 7 2 | 1 1 | 25 | | -0.207390 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 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 : 26.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5114 % Double Excitation Contribution (+/-): 0.3647 % / 1.1239 % ||T1||/||T2|| : 8.1350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.326461 | | 6 3 | 1 1 | 41 | | 0.619207 | | 6 3 | 2 1 | 42 | | -0.229288 | | 7 2 | 1 1 | 25 | | 0.619207 | | 7 2 | 2 1 | 26 | | -0.229288 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005051 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007642 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005572 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005572 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010014 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006469 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007059 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007642 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.007004 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008726 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007801 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005620 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007118 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007430 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015296 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010468 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005710 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005323 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007815 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007867 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014418 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011037 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006430 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005680 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006387 | | 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 | | 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005367 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005620 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007118 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008726 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007801 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007815 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007430 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007867 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015296 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010468 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005710 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005323 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006430 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005680 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014418 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011037 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006387 | | 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 | | 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005367 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005062 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005175 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013696 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009936 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006597 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018779 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023257 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007679 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010422 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010141 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013075 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007935 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009141 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005621 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008043 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020345 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009908 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014015 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004978 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007519 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015564 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011513 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006954 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004907 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005062 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005175 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015564 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011513 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006954 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004907 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018779 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023257 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007679 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010422 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010141 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013075 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007935 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009141 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005621 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008043 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020345 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009908 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014015 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004978 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010014 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013696 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006469 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009936 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007059 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006597 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007519 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011654 | | 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006235 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006843 | | 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.004880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0907 % Double Excitation Contribution (+/-): 0.4416 % / 1.4677 % ||T1||/||T2|| : 7.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.661995 | | 6 3 | 2 1 | 42 | | 0.223716 | | 7 2 | 1 1 | 25 | | 0.661995 | | 7 2 | 2 1 | 26 | | -0.223716 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027813 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 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= 0.992246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.930789 25.328054 2 0.984352 26.785571 3 0.992236 27.000116 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.414671840466497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7731 % Double Excitation Contribution (+/-): 0.1803 % / 1.0466 % ||T1||/||T2|| : 8.9724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.932109 | | 6 3 | 1 1 | 41 | | -0.207410 | | 7 2 | 1 1 | 25 | | -0.207410 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 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 : 26.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5114 % Double Excitation Contribution (+/-): 0.3647 % / 1.1239 % ||T1||/||T2|| : 8.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.326491 | | 6 3 | 1 1 | 41 | | 0.619201 | | 6 3 | 2 1 | 42 | | -0.229285 | | 7 2 | 1 1 | 25 | | 0.619201 | | 7 2 | 2 1 | 26 | | -0.229285 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005051 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007642 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005572 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005572 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010014 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006469 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007059 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007642 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.007005 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008726 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007801 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005620 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007117 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007430 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015296 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010468 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005710 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005323 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007816 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007868 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014418 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011037 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006430 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005680 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006387 | | 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 | | 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005368 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005620 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007117 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008726 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007801 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007816 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007430 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007868 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015296 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010468 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005710 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005323 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006430 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005680 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014418 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011037 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006387 | | 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 | | 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005368 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005062 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005175 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013696 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009936 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006597 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018779 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023257 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007679 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010422 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010141 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013075 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007935 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009141 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005621 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008043 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020345 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009908 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014015 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004978 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007518 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015564 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011513 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006954 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004907 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005062 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005175 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015564 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011513 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006954 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004907 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018779 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023257 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007679 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010422 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010141 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013075 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007935 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009141 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005621 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008043 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020345 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009908 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014015 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004978 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010014 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013696 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006469 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009936 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007059 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006597 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007518 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011655 | | 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006236 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006843 | | 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.004880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0907 % Double Excitation Contribution (+/-): 0.4416 % / 1.4677 % ||T1||/||T2|| : 7.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.661995 | | 6 3 | 2 1 | 42 | | 0.223716 | | 7 2 | 1 1 | 25 | | 0.661995 | | 7 2 | 2 1 | 26 | | -0.223716 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027813 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 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= 0.984352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.930780 25.327802 2 0.984359 26.785774 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.422548760864160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7731 % Double Excitation Contribution (+/-): 0.1803 % / 1.0466 % ||T1||/||T2|| : 8.9725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.932108 | | 6 3 | 1 1 | 41 | | -0.207413 | | 7 2 | 1 1 | 25 | | -0.207413 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 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 : 26.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5127 % Double Excitation Contribution (+/-): 0.3642 % / 1.1231 % ||T1||/||T2|| : 8.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.326487 | | 6 3 | 1 1 | 41 | | 0.619211 | | 6 3 | 2 1 | 42 | | -0.229276 | | 7 2 | 1 1 | 25 | | 0.619211 | | 7 2 | 2 1 | 26 | | -0.229276 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005050 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007641 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005570 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005570 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010006 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006466 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007056 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007641 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.006997 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008724 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007800 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005618 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007116 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007427 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015295 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010465 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005709 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005321 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007813 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007865 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014404 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011031 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006428 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005679 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006384 | | 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 | | 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005363 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005618 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007116 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008724 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007800 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007813 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007427 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007865 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015295 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010465 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005709 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005321 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006428 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005679 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014404 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011031 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006384 | | 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 | | 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005363 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005059 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005174 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013684 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009933 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006595 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018760 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023238 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007671 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010413 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010135 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013069 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007932 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009139 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005620 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008042 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020331 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009902 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014010 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004977 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007518 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015552 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011509 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006952 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004906 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005059 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005174 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015552 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011509 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006952 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004906 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018760 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023238 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007671 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010413 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010135 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013069 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007932 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009139 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005620 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008042 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020331 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009902 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014010 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004977 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010006 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013684 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006466 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009933 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007056 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006595 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007518 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011651 | | 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006235 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006839 | | 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.004878 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.930780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.930790 25.328089 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -105.476117691351348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7791 % Double Excitation Contribution (+/-): 0.1796 % / 1.0413 % ||T1||/||T2|| : 8.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.932115 | | 6 3 | 1 1 | 41 | | -0.207448 | | 7 2 | 1 1 | 25 | | -0.207448 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022164 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022164 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.030926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022099 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.9626990870 Total MP2 energy: -106.3855256143 Total CC2 energy: -106.3867122619 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5880364 | 16.00128 | 129059.068 | 96.91 | | ^1Ag | 2 | 0.6103609 | 16.60876 | 133958.724 | 96.13 | | ^1Ag | 3 | 0.7113137 | 19.35583 | 156115.307 | 95.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5232483 | 14.23831 | 114839.734 | 99.38 | | ^3Ag | 2 | 0.5941543 | 16.16776 | 130401.800 | 98.64 | | ^3Ag | 3 | 0.6988326 | 19.01620 | 153376.018 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5879615 | 15.99925 | 129042.624 | 95.92 | | ^1B3u | 2 | 0.6136376 | 16.69793 | 134677.889 | 96.86 | | ^1B3u | 3 | 0.9566486 | 26.03173 | 209960.088 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5423400 | 14.75782 | 119029.871 | 99.29 | | ^3B3u | 2 | 0.5911568 | 16.08620 | 129743.928 | 98.75 | | ^3B3u | 3 | 0.8905533 | 24.23319 | 195453.847 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5879615 | 15.99925 | 129042.624 | 95.92 | | ^1B2u | 2 | 0.6136376 | 16.69793 | 134677.889 | 96.86 | | ^1B2u | 3 | 0.9566486 | 26.03173 | 209960.088 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5423400 | 14.75782 | 119029.871 | 99.29 | | ^3B2u | 2 | 0.5911568 | 16.08620 | 129743.928 | 98.75 | | ^3B2u | 3 | 0.8905533 | 24.23319 | 195453.847 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9684781 | 26.35363 | 212556.381 | 96.38 | | ^1B1g | 2 | 0.9742646 | 26.51109 | 213826.363 | 96.36 | | ^1B1g | 3 | 0.9894767 | 26.92503 | 217165.039 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9568234 | 26.03649 | 209998.464 | 98.85 | | ^3B1g | 2 | 0.9752212 | 26.53712 | 214036.307 | 98.65 | | ^3B1g | 3 | 0.9830538 | 26.75025 | 215755.364 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5573801 | 15.16708 | 122330.789 | 96.70 | | ^1B1u | 2 | 0.6059209 | 16.48795 | 132984.268 | 95.64 | | ^1B1u | 3 | 0.6797673 | 18.49741 | 149191.674 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5138084 | 13.98144 | 112767.898 | 99.41 | | ^3B1u | 2 | 0.6013144 | 16.36260 | 131973.266 | 98.70 | | ^3B1u | 3 | 0.6699339 | 18.22983 | 147033.496 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5481269 | 14.91529 | 120299.938 | 96.90 | | ^1B2g | 2 | 0.6250869 | 17.00948 | 137190.726 | 96.16 | | ^1B2g | 3 | 0.9572079 | 26.04695 | 210082.846 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5407829 | 14.71545 | 118688.120 | 99.22 | | ^3B2g | 2 | 0.5990413 | 16.30074 | 131474.378 | 98.88 | | ^3B2g | 3 | 0.9223559 | 25.09858 | 202433.711 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5481269 | 14.91529 | 120299.938 | 96.90 | | ^1B3g | 2 | 0.6250869 | 17.00948 | 137190.726 | 96.16 | | ^1B3g | 3 | 0.9572079 | 26.04695 | 210082.846 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5407829 | 14.71545 | 118688.120 | 99.22 | | ^3B3g | 2 | 0.5990413 | 16.30074 | 131474.378 | 98.88 | | ^3B3g | 3 | 0.9223559 | 25.09858 | 202433.711 | 98.84 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9548284 | 25.98220 | 209560.612 | 97.32 | | ^1Au | 2 | 0.9961945 | 27.10783 | 218639.411 | 96.56 | | ^1Au | 3 | 0.9967046 | 27.12171 | 218751.381 | 96.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9352631 | 25.44980 | 205266.532 | 99.29 | | ^3Au | 2 | 0.9868152 | 26.85261 | 216580.911 | 98.93 | | ^3Au | 3 | 0.9973794 | 27.14007 | 218899.468 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.7986758757 2 ^1Ag -105.7763513984 3 ^1Ag -105.6753985783 1 ^3Ag -105.8634639287 2 ^3Ag -105.7925579369 3 ^3Ag -105.6878796969 1 ^1B3u -105.7987507976 2 ^1B3u -105.7730746445 3 ^1B3u -105.4300637024 1 ^3B3u -105.8443722592 2 ^3B3u -105.7955554258 3 ^3B3u -105.4961590003 1 ^1B2u -105.7987507977 2 ^1B2u -105.7730746444 3 ^1B2u -105.4300637023 1 ^3B2u -105.8443722592 2 ^3B2u -105.7955554257 3 ^3B2u -105.4961590003 1 ^1B1g -105.4182341207 2 ^1B1g -105.4124476558 3 ^1B1g -105.3972355312 1 ^3B1g -105.4298888489 2 ^3B1g -105.4114910798 3 ^3B1g -105.4036584824 1 ^1B1u -105.8293321711 2 ^1B1u -105.7807913471 3 ^1B1u -105.7069449732 1 ^3B1u -105.8729039070 2 ^3B1u -105.7853978140 3 ^3B1u -105.7167783523 1 ^1B2g -105.8385854104 2 ^1B2g -105.7616253161 3 ^1B2g -105.4295043738 1 ^3B2g -105.8459293923 2 ^3B2g -105.7876709141 3 ^3B2g -105.4643563977 1 ^1B3g -105.8385854104 2 ^1B3g -105.7616253161 3 ^1B3g -105.4295043738 1 ^3B3g -105.8459293922 2 ^3B3g -105.7876709141 3 ^3B3g -105.4643563976 1 ^1Au -105.4318838510 2 ^1Au -105.3905177975 3 ^1Au -105.3900076253 1 ^3Au -105.4514491164 2 ^3Au -105.3998970141 3 ^3Au -105.3893328917 Total SCF energy: -105.9626990870 Total RSTAR energy: -106.3867122619 Total CCSD energy: -106.3972516058 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5897703 | 16.04847 | 129439.622 | 96.42 | | ^1Ag | 2 | 0.6135102 | 16.69446 | 134649.921 | 95.78 | | ^1Ag | 3 | 0.7156461 | 19.47372 | 157066.167 | 95.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5229263 | 14.22955 | 114769.054 | 99.30 | | ^3Ag | 2 | 0.5976870 | 16.26389 | 131177.141 | 98.62 | | ^3Ag | 3 | 0.7017986 | 19.09691 | 154026.990 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5889059 | 16.02495 | 129249.911 | 95.53 | | ^1B3u | 2 | 0.6142297 | 16.71404 | 134807.840 | 96.27 | | ^1B3u | 3 | 0.9549525 | 25.98558 | 209587.850 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5411232 | 14.72471 | 118762.823 | 99.16 | | ^3B3u | 2 | 0.5924017 | 16.12007 | 130017.139 | 98.68 | | ^3B3u | 3 | 0.8893701 | 24.20099 | 195194.162 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5889059 | 16.02495 | 129249.911 | 95.53 | | ^1B2u | 2 | 0.6142297 | 16.71404 | 134807.840 | 96.27 | | ^1B2u | 3 | 0.9549525 | 25.98558 | 209587.850 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5411232 | 14.72471 | 118762.823 | 99.16 | | ^3B2u | 2 | 0.5924017 | 16.12007 | 130017.139 | 98.68 | | ^3B2u | 3 | 0.8893701 | 24.20099 | 195194.162 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9689828 | 26.36736 | 212667.132 | 95.97 | | ^1B1g | 2 | 0.9745116 | 26.51781 | 213880.568 | 95.86 | | ^1B1g | 3 | 0.9844755 | 26.78894 | 216067.385 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9558759 | 26.01071 | 209790.506 | 98.77 | | ^3B1g | 2 | 0.9755224 | 26.54531 | 214102.409 | 98.59 | | ^3B1g | 3 | 0.9792294 | 26.64619 | 214916.020 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5568423 | 15.15245 | 122212.747 | 95.88 | | ^1B1u | 2 | 0.6097704 | 16.59270 | 133829.125 | 95.39 | | ^1B1u | 3 | 0.6820703 | 18.56008 | 149697.122 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5133175 | 13.96808 | 112660.162 | 99.32 | | ^3B1u | 2 | 0.6041716 | 16.44035 | 132600.339 | 98.70 | | ^3B1u | 3 | 0.6723608 | 18.29587 | 147566.142 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5471412 | 14.88847 | 120083.619 | 96.22 | | ^1B2g | 2 | 0.6271193 | 17.06478 | 137636.775 | 95.79 | | ^1B2g | 3 | 0.9579652 | 26.06756 | 210249.052 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5392552 | 14.67388 | 118352.840 | 99.08 | | ^3B2g | 2 | 0.5999881 | 16.32651 | 131682.166 | 98.82 | | ^3B2g | 3 | 0.9227850 | 25.11026 | 202527.901 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5471412 | 14.88847 | 120083.619 | 96.22 | | ^1B3g | 2 | 0.6271193 | 17.06478 | 137636.775 | 95.79 | | ^1B3g | 3 | 0.9579652 | 26.06756 | 210249.052 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5392552 | 14.67388 | 118352.840 | 99.08 | | ^3B3g | 2 | 0.5999881 | 16.32651 | 131682.166 | 98.82 | | ^3B3g | 3 | 0.9227850 | 25.11026 | 202527.901 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9500076 | 25.85102 | 208502.570 | 96.10 | | ^1Au | 2 | 0.9955023 | 27.08900 | 218487.509 | 95.84 | | ^1Au | 3 | 0.9980703 | 27.15887 | 219051.103 | 96.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9312280 | 25.34000 | 204380.923 | 99.05 | | ^3Au | 2 | 0.9865757 | 26.84609 | 216528.346 | 98.88 | | ^3Au | 3 | 0.9959931 | 27.10235 | 218595.212 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.8074812858 2 ^1Ag -105.7837414199 3 ^1Ag -105.6816054856 1 ^3Ag -105.8743253144 2 ^3Ag -105.7995645686 3 ^3Ag -105.6954529956 1 ^1B3u -105.8083456758 2 ^1B3u -105.7830218853 3 ^1B3u -105.4422990863 1 ^3B3u -105.8561283625 2 ^3B3u -105.8048499287 3 ^3B3u -105.5078815542 1 ^1B2u -105.8083456758 2 ^1B2u -105.7830218853 3 ^1B2u -105.4422990863 1 ^3B2u -105.8561283625 2 ^3B2u -105.8048499286 3 ^3B2u -105.5078815542 1 ^1B1g -105.4282688455 2 ^1B1g -105.4227400271 3 ^1B1g -105.4127761548 1 ^3B1g -105.4413757185 2 ^3B1g -105.4217292440 3 ^3B1g -105.4180221571 1 ^1B1u -105.8404093515 2 ^1B1u -105.7874812387 3 ^1B1u -105.7151813233 1 ^3B1u -105.8839341313 2 ^3B1u -105.7930800033 3 ^3B1u -105.7248907833 1 ^1B2g -105.8501103726 2 ^1B2g -105.7701323119 3 ^1B2g -105.4392864276 1 ^3B2g -105.8579963842 2 ^3B2g -105.7972635036 3 ^3B2g -105.4744665805 1 ^1B3g -105.8501103726 2 ^1B3g -105.7701323119 3 ^1B3g -105.4392864276 1 ^3B3g -105.8579963842 2 ^3B3g -105.7972635036 3 ^3B3g -105.4744665805 1 ^1Au -105.4472439875 2 ^1Au -105.4017492575 3 ^1Au -105.3991813358 1 ^3Au -105.4660235922 2 ^3Au -105.4106758626 3 ^3Au -105.4012585244 Total SCF energy: -105.9626990870 Total RSTAR energy: -106.3972516058 Total CC3 energy: -106.4069078581 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5885220 | 16.01450 | 129165.639 | 95.60 | | ^1Ag | 2 | 0.6096901 | 16.59051 | 133811.509 | 94.59 | | ^1Ag | 3 | 0.7121108 | 19.37752 | 156290.246 | 94.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5229367 | 14.22983 | 114771.338 | 99.15 | | ^3Ag | 2 | 0.5953643 | 16.20069 | 130667.361 | 98.21 | | ^3Ag | 3 | 0.6991322 | 19.02436 | 153441.788 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5863029 | 15.95411 | 128678.618 | 94.32 | | ^1B3u | 2 | 0.6131578 | 16.68487 | 134572.586 | 95.39 | | ^1B3u | 3 | 0.9527693 | 25.92617 | 209108.689 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5413277 | 14.73028 | 118807.696 | 98.98 | | ^3B3u | 2 | 0.5902529 | 16.06160 | 129545.538 | 98.31 | | ^3B3u | 3 | 0.8880588 | 24.16531 | 194906.374 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5863029 | 15.95411 | 128678.618 | 94.32 | | ^1B2u | 2 | 0.6131578 | 16.68487 | 134572.586 | 95.39 | | ^1B2u | 3 | 0.9527693 | 25.92617 | 209108.689 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5413277 | 14.73028 | 118807.696 | 98.98 | | ^3B2u | 2 | 0.5902529 | 16.06160 | 129545.538 | 98.31 | | ^3B2u | 3 | 0.8880588 | 24.16531 | 194906.374 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9652964 | 26.26705 | 211858.077 | 94.65 | | ^1B1g | 2 | 0.9706312 | 26.41222 | 213028.913 | 94.42 | | ^1B1g | 3 | 0.9811215 | 26.69767 | 215331.269 | 93.80 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9532696 | 25.93979 | 209218.502 | 98.31 | | ^3B1g | 2 | 0.9716557 | 26.44010 | 213253.776 | 98.04 | | ^3B1g | 3 | 0.9765525 | 26.57335 | 214328.502 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5553346 | 15.11142 | 121881.865 | 94.99 | | ^1B1u | 2 | 0.6068683 | 16.51373 | 133192.203 | 94.10 | | ^1B1u | 3 | 0.6805201 | 18.51789 | 149356.894 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5134766 | 13.97241 | 112695.090 | 99.18 | | ^3B1u | 2 | 0.6023007 | 16.38944 | 132189.731 | 98.30 | | ^3B1u | 3 | 0.6709950 | 18.25870 | 147266.380 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5465631 | 14.87274 | 119956.736 | 95.41 | | ^1B2g | 2 | 0.6246220 | 16.99683 | 137088.679 | 94.65 | | ^1B2g | 3 | 0.9546554 | 25.97749 | 209522.638 | 94.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5392903 | 14.67483 | 118360.528 | 98.87 | | ^3B2g | 2 | 0.5981830 | 16.27739 | 131285.996 | 98.50 | | ^3B2g | 3 | 0.9193262 | 25.01614 | 201768.779 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5465631 | 14.87274 | 119956.736 | 95.41 | | ^1B3g | 2 | 0.6246220 | 16.99683 | 137088.679 | 94.65 | | ^1B3g | 3 | 0.9546554 | 25.97749 | 209522.638 | 94.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5392903 | 14.67483 | 118360.528 | 98.87 | | ^3B3g | 2 | 0.5981830 | 16.27739 | 131285.996 | 98.50 | | ^3B3g | 3 | 0.9193262 | 25.01614 | 201768.779 | 98.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9488988 | 25.82085 | 208259.216 | 94.98 | | ^1Au | 2 | 0.9920451 | 26.99492 | 217728.740 | 94.50 | | ^1Au | 3 | 0.9951076 | 27.07826 | 218400.881 | 95.52 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9307902 | 25.32809 | 204284.827 | 98.78 | | ^3Au | 2 | 0.9843591 | 26.78577 | 216041.848 | 98.51 | | ^3Au | 3 | 0.9922360 | 27.00012 | 217770.632 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.8183858985 2 ^1Ag -105.7972177567 3 ^1Ag -105.6947970932 1 ^3Ag -105.8839711612 2 ^3Ag -105.8115435485 3 ^3Ag -105.7077756217 1 ^1B3u -105.8206049300 2 ^1B3u -105.7937500354 3 ^1B3u -105.4541385588 1 ^3B3u -105.8655801617 2 ^3B3u -105.8166549525 3 ^3B3u -105.5188490652 1 ^1B2u -105.8206049300 2 ^1B2u -105.7937500354 3 ^1B2u -105.4541385588 1 ^3B2u -105.8655801617 2 ^3B2u -105.8166549525 3 ^3B2u -105.5188490652 1 ^1B1g -105.4416114241 2 ^1B1g -105.4362767036 3 ^1B1g -105.4257863982 1 ^3B1g -105.4536382128 2 ^3B1g -105.4352521522 3 ^3B1g -105.4303553419 1 ^1B1u -105.8515732149 2 ^1B1u -105.8000395235 3 ^1B1u -105.7263877719 1 ^3B1u -105.8934312404 2 ^3B1u -105.8046071194 3 ^3B1u -105.7359128553 1 ^1B2g -105.8603447483 2 ^1B2g -105.7822858733 3 ^1B2g -105.4522524688 1 ^3B2g -105.8676176048 2 ^3B2g -105.8087248389 3 ^3B2g -105.4875816508 1 ^1B3g -105.8603447483 2 ^1B3g -105.7822858733 3 ^1B3g -105.4522524688 1 ^3B3g -105.8676176049 2 ^3B3g -105.8087248389 3 ^3B3g -105.4875816508 1 ^1Au -105.4580090415 2 ^1Au -105.4148627173 3 ^1Au -105.4118002165 1 ^3Au -105.4761176914 2 ^3Au -105.4225487609 3 ^3Au -105.4146718405 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 60688.552 15222.175 Date and time (Linux) : Fri Jan 24 00:18:40 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 51 minutes 32 seconds Total wall time used in DALTON: 4 hours 13 minutes 43 seconds Date and time (Linux) : Fri Jan 24 00:18:40 2020 Host name : nazare053.cluster