************************************************************************ *************** 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 20:05:23 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 2.61 seconds Total CPU time used in HERMIT: 2.82 seconds Total wall time used in HERMIT: 0.72 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 20:05:24 2020 Host name : nazare089.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 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 : 0.688 0.357 .-----------------------------------. | --- 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 20:05:24 2020 Host name : nazare089.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 : 0.37 seconds Date and time (Linux) : Thu Jan 23 20:05:24 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8173 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5038 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -106.2945992075626691 Iter. 1: Coupled cluster CC2 energy : -106.2945908706964673 Iter. 2: Coupled cluster CC2 energy : -106.2955502911544698 Iter. 3: Coupled cluster CC2 energy : -106.2956174874457957 Iter. 4: Coupled cluster CC2 energy : -106.2955941068849768 Iter. 5: Coupled cluster CC2 energy : -106.2955938380354723 Iter. 6: Coupled cluster CC2 energy : -106.2955948020732251 Iter. 7: Coupled cluster CC2 energy : -106.2955948072436740 CC2 energy converged to within 0.10D-07 is -106.295594807244 Final 2-norm of the CC vector function: 4.87722052D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9626990870 Total MP2 energy: -106.2945992076 Total CC2 energy: -106.2955948072 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5881736259 16.0050185172 2 0.6092037751 16.5772779861 3 0.7100636022 19.3218134917 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.707421181320498 @@ 1 2 -105.686391032154376 @@ 1 3 -105.585531205092025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9111 % Double Excitation Contribution : 3.0889 % ||T1||/||T2|| : 5.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.958633 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.061276 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.061247 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.041181 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.041181 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.039144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1450 % Double Excitation Contribution : 3.8550 % ||T1||/||T2|| : 4.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072347 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.062336 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.040073 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.040073 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.041392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5835 % Double Excitation Contribution : 4.4165 % ||T1||/||T2|| : 4.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.946563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.088515 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060120 | | 1 5 5 1 | 2 1 1 2 | 90 29 | 18489 | 0.043397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042031 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5226298318 14.2214811523 2 0.5935806552 16.1521512693 3 0.6975055780 18.9800922709 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.772964975457242 @@ 1 2 -105.702014152006029 @@ 1 3 -105.598089229268979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3833 % Double Excitation Contribution (+/-): 0.2035 % / 0.4132 % ||T1||/||T2|| : 12.6945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.648618 | | 5 5 | 1 1 | 85 | | 0.728111 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.017607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6482 % Double Excitation Contribution (+/-): 0.3829 % / 0.9689 % ||T1||/||T2|| : 8.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.726679 | | 1 1 | 2 2 | 29 | | -0.232956 | | 5 5 | 1 1 | 85 | | 0.627100 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.041229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6437 % Double Excitation Contribution (+/-): 0.3684 % / 0.9880 % ||T1||/||T2|| : 8.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.950085 | | 5 5 | 1 1 | 85 | | 0.206227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034283 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.032083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023292 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5868006820 15.9676588117 2 0.6139008251 16.7050912176 3 0.9573420733 26.0506029775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.708794125275674 @@ 2 2 -105.681693982180462 @@ 2 3 -105.338252733922786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9273 % Double Excitation Contribution : 4.0727 % ||T1||/||T2|| : 4.8532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.930729 | | 6 5 | 1 1 | 66 | | 0.289094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085936 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.054102 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.042705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8662 % Double Excitation Contribution : 3.1338 % ||T1||/||T2|| : 5.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.269374 | | 6 5 | 1 1 | 66 | | 0.930871 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.050388 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.052013 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.037500 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.040611 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.041877 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.041912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7873 % Double Excitation Contribution : 3.2127 % ||T1||/||T2|| : 5.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.534697 | | 6 5 | 2 1 | 67 | | 0.799492 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.037165 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.043844 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.046567 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.043936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035848 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422456065 14.7552535343 2 0.5902823431 16.0623996299 3 0.8912517872 24.2521948081 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.753349200756873 @@ 2 2 -105.705312464164237 @@ 2 3 -105.404343020088476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2911 % Double Excitation Contribution (+/-): 0.1717 % / 0.5372 % ||T1||/||T2|| : 11.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.468117 | | 6 5 | 1 1 | 66 | | 0.832455 | | 6 5 | 2 1 | 67 | | -0.266980 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.018004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7571 % Double Excitation Contribution (+/-): 0.3363 % / 0.9066 % ||T1||/||T2|| : 8.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.863801 | | 6 5 | 1 1 | 66 | | -0.442784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028198 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.025205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.2149 % / 0.6433 % ||T1||/||T2|| : 10.7482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.313300 | | 6 5 | 2 1 | 67 | | 0.914203 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5868006819 15.9676588110 2 0.6139008252 16.7050912211 3 0.9573420734 26.0506029808 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.708794125301324 @@ 3 2 -105.681693982052423 @@ 3 3 -105.338252733800388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9273 % Double Excitation Contribution : 4.0727 % ||T1||/||T2|| : 4.8532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.930729 | | 7 5 | 1 1 | 66 | | 0.289094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085936 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.054102 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.042705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8662 % Double Excitation Contribution : 3.1338 % ||T1||/||T2|| : 5.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.269374 | | 7 5 | 1 1 | 66 | | 0.930871 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.050388 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.052013 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.037500 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.041912 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.041877 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.040611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7873 % Double Excitation Contribution : 3.2127 % ||T1||/||T2|| : 5.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.534697 | | 7 5 | 2 1 | 67 | | 0.799492 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.037165 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.043844 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.046567 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.043936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035848 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422456065 14.7552535341 2 0.5902823431 16.0623996315 3 0.8912517871 24.2521948072 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.753349200762656 @@ 3 2 -105.705312464103685 @@ 3 3 -105.404343020122909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2911 % Double Excitation Contribution (+/-): 0.1717 % / 0.5372 % ||T1||/||T2|| : 11.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.468117 | | 7 5 | 1 1 | 66 | | 0.832455 | | 7 5 | 2 1 | 67 | | -0.266980 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.018004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7571 % Double Excitation Contribution (+/-): 0.3363 % / 0.9066 % ||T1||/||T2|| : 8.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.863801 | | 7 5 | 1 1 | 66 | | -0.442784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028198 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.025205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.2149 % / 0.6433 % ||T1||/||T2|| : 10.7482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.313300 | | 7 5 | 2 1 | 67 | | 0.914203 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9675049082 26.3271477832 2 0.9733363985 26.4858307045 3 0.9879897554 26.8845688293 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.328089899003373 @@ 4 2 -105.322258408766018 @@ 4 3 -105.307605051859014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3912 % Double Excitation Contribution : 3.6088 % ||T1||/||T2|| : 5.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.663841 | | 3 2 | 1 1 | 17 | | 0.663841 | | 4 1 | 1 2 | 9 | | -0.267862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038193 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.047954 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.047954 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3668 % Double Excitation Contribution : 3.6332 % ||T1||/||T2|| : 5.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.690160 | | 3 2 | 1 1 | 17 | | 0.690160 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.049531 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.039389 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049531 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.039389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4371 % Double Excitation Contribution : 3.5629 % ||T1||/||T2|| : 5.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.940216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.058892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9557372145 26.0069325476 2 0.9742986910 26.5120160168 3 0.9816516136 26.7120992178 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.339857592739634 @@ 4 2 -105.321296116216885 @@ 4 3 -105.313943193649763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8525 % Double Excitation Contribution (+/-): 0.3660 % / 0.7815 % ||T1||/||T2|| : 9.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.605597 | | 3 2 | 1 1 | 17 | | 0.605597 | | 4 1 | 1 2 | 9 | | -0.486855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004399 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004399 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005527 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006229 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005759 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006443 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (+) 1273 | -0.004498 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.005812 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005585 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008398 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005759 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (+) 2446 | -0.004498 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006443 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005527 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006229 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.004916 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.005888 | | 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.009083 | | 7 1 5 2 | 3 1 1 1 | 68 31 | (+) 2498 | -0.004687 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.004510 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.005687 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004519 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.005812 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.005585 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008398 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.004510 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.005687 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004519 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.005888 | | 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.009083 | | 1 6 3 5 | 20 3 1 1 | 58 68 | (+) 5485 | -0.004687 | | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.012529 | | 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.006201 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.008249 | | 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.006370 | | 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.006013 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.004796 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | -0.005094 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006244 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005274 | | 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.004964 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014287 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011099 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007499 | | 4 1 1 1 | 8 8 2 2 | 16 35 | (-) 8413 | -0.004386 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012946 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.009429 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009720 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.007438 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007603 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | 0.005359 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (-) 8428 | -0.004632 | | 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.004716 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.006502 | | 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.005328 | | 2 1 3 1 | 7 18 1 1 | 38 18 | (-) 7517 | 0.004329 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.016108 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020874 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008589 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.007550 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009794 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.010738 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007475 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008151 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006465 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007060 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014002 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016912 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.007335 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.009305 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009247 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011226 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004839 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005221 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (+) 8443 | 0.004377 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005971 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.006502 | | 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.005328 | | 8 1 5 1 | 7 18 1 1 | 53 18 | (-) 7532 | 0.004329 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004796 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.005094 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006244 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005274 | | 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.004964 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012946 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009720 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007603 | | 3 2 2 2 | 6 12 1 1 | 22 66 | (-) 10093 | -0.004632 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.009429 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016108 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020874 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008589 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.007550 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014287 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011099 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007499 | | 2 2 3 2 | 6 12 1 1 | 37 66 | (-) 10108 | -0.004386 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009794 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.010738 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007475 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008151 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006465 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007060 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014002 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016912 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.007335 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.009305 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011226 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004839 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005221 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (+) 10123 | 0.004377 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005971 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.007438 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.005359 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.005698 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.006325 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.005698 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006325 | | 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.005902 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.009161 | | 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.004998 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.006288 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.009613 | | 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.005024 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.006288 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.009613 | | 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.005024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.004285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6541 % Double Excitation Contribution (+/-): 0.4266 % / 0.9193 % ||T1||/||T2|| : 8.5616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.698390 | | 3 2 | 1 1 | 17 | | -0.698390 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025085 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8796 % Double Excitation Contribution (+/-): 0.2916 % / 0.8288 % ||T1||/||T2|| : 9.3945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.341209 | | 3 2 | 1 1 | 17 | | 0.341209 | | 4 1 | 1 2 | 9 | | 0.862619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.022959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021169 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5577193616 15.1763158303 2 0.6049027184 16.4602402797 3 0.6798333982 18.4992077964 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.737875445626699 @@ 5 2 -105.690692088855414 @@ 5 3 -105.615761409073755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6994 % Double Excitation Contribution : 3.3006 % ||T1||/||T2|| : 5.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.936040 | | 5 1 | 1 2 | 29 | | -0.277099 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.045884 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.055805 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.091788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6485 % Double Excitation Contribution : 4.3515 % ||T1||/||T2|| : 4.6884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.254617 | | 1 5 | 2 1 | 90 | | -0.351640 | | 5 1 | 1 2 | 29 | | 0.869504 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.086187 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195600 Printed all double excitations greater than 0.041720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4804 % Double Excitation Contribution : 3.5196 % ||T1||/||T2|| : 5.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.915021 | | 5 1 | 1 2 | 29 | | 0.317247 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.040464 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.040464 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.075114 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.042888 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.056136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037521 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5136596899 13.9773911760 2 0.6005009674 16.3404625423 3 0.6699867307 18.2312663452 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.781935117307285 @@ 5 2 -105.695093839848141 @@ 5 3 -105.625608076521885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4118 % Double Excitation Contribution (+/-): 0.1571 % / 0.4311 % ||T1||/||T2|| : 13.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.889185 | | 5 1 | 1 2 | 29 | | -0.415652 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004933 | | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.003527 | | 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.003552 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.006684 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.006227 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003472 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.007480 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.005476 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004020 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005904 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 3388 | 0.003353 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007812 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.006779 | | 5 1 1 1 | 5 10 1 2 | 5 37 | (+) 4145 | 0.003126 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003394 | | 5 1 1 1 | 1 11 2 2 | 29 38 | (-) 4284 | 0.003124 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.004749 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.003444 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005499 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.006808 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.003867 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007280 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004652 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004159 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007280 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004652 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004159 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003386 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003314 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (+) 6385 | -0.003102 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006108 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.003907 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010220 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.014977 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006815 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.008506 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003875 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004735 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005360 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.008787 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003314 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005360 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.008787 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (+) 8177 | -0.003102 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006108 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010220 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.014977 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.003907 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006815 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.008506 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003875 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004735 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003386 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.003087 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.009707 | | 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.004113 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.005826 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.009707 | | 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.004113 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.005826 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.012431 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.011609 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.009933 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009853 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006316 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.006255 | | 7 5 3 5 | 11 2 1 1 | 83 86 | (-) 9858 | -0.003150 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003481 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.006448 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.008428 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010701 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006557 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.005361 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008494 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.005342 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004862 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011724 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005900 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003966 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005458 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.007439 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005231 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003683 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004247 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.005821 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.006179 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.005213 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.003453 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006466 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004476 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008952 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003681 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004247 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003966 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005458 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007439 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005231 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003683 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.005821 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.006179 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.005213 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.003453 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004247 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006466 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004476 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008952 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003681 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004247 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003681 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6979 % Double Excitation Contribution (+/-): 0.3421 % / 0.9600 % ||T1||/||T2|| : 8.7063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.398810 | | 1 5 | 2 1 | 90 | | -0.410809 | | 5 1 | 1 2 | 29 | | 0.802817 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037757 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2875 % / 0.8290 % ||T1||/||T2|| : 9.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.898781 | | 5 1 | 1 2 | 29 | | 0.371272 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.033908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021133 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5483695308 14.9218939918 2 0.6239951328 16.9797713038 3 0.9565163207 26.0281331054 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.747225276436438 @@ 6 2 -105.671599674443527 @@ 6 3 -105.339078486554840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8970 % Double Excitation Contribution : 3.1030 % ||T1||/||T2|| : 5.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.952917 | | 6 1 | 1 2 | 17 | | 0.229396 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.037734 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.037952 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.051535 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.061845 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.049357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1677 % Double Excitation Contribution : 3.8323 % ||T1||/||T2|| : 5.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.230185 | | 6 1 | 1 2 | 17 | | 0.921114 | | 6 1 | 2 2 | 18 | | -0.228827 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.041784 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.040280 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047459 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.071890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4972 % Double Excitation Contribution : 3.5028 % ||T1||/||T2|| : 5.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.221724 | | 6 1 | 2 2 | 18 | | 0.929401 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.046560 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.043383 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.058059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037431 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5408535747 14.7173744228 2 0.5981263043 16.2758446713 3 0.9215979589 25.0779561475 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.754741232532027 @@ 6 2 -105.697468502983526 @@ 6 3 -105.373996848315684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2232 % Double Excitation Contribution (+/-): 0.1834 % / 0.5934 % ||T1||/||T2|| : 11.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.910439 | | 6 1 | 1 2 | 17 | | 0.376212 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.017708 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027427 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.020494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8848 % Double Excitation Contribution (+/-): 0.2932 % / 0.8220 % ||T1||/||T2|| : 9.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.383608 | | 6 1 | 1 2 | 17 | | 0.858171 | | 6 1 | 2 2 | 18 | | -0.309103 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.022088 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.3014 % / 0.8566 % ||T1||/||T2|| : 9.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.315416 | | 6 1 | 2 2 | 18 | | 0.916182 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.023410 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.024437 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.023414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5483695308 14.9218939917 2 0.6239951328 16.9797713030 3 0.9565163207 26.0281331052 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.747225276440957 @@ 7 2 -105.671599674473086 @@ 7 3 -105.339078486560666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8970 % Double Excitation Contribution : 3.1030 % ||T1||/||T2|| : 5.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.952917 | | 7 1 | 1 2 | 17 | | 0.229396 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.037952 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.051535 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.037734 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.061845 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.049357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1677 % Double Excitation Contribution : 3.8323 % ||T1||/||T2|| : 5.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.230185 | | 7 1 | 1 2 | 17 | | 0.921114 | | 7 1 | 2 2 | 18 | | -0.228827 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.040280 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.041784 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047459 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.071890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4972 % Double Excitation Contribution : 3.5028 % ||T1||/||T2|| : 5.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.221724 | | 7 1 | 2 2 | 18 | | 0.929401 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.046560 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.043383 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.058059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037431 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5408535747 14.7173744238 2 0.5981263043 16.2758446737 3 0.9215979590 25.0779561486 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.754741232493885 @@ 7 2 -105.697468502894552 @@ 7 3 -105.373996848276022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2232 % Double Excitation Contribution (+/-): 0.1834 % / 0.5934 % ||T1||/||T2|| : 11.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.910439 | | 7 1 | 1 2 | 17 | | 0.376212 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.017708 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027427 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.020494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8848 % Double Excitation Contribution (+/-): 0.2932 % / 0.8220 % ||T1||/||T2|| : 9.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.383608 | | 7 1 | 1 2 | 17 | | 0.858171 | | 7 1 | 2 2 | 18 | | -0.309103 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.022088 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.3014 % / 0.8566 % ||T1||/||T2|| : 9.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.315416 | | 7 1 | 2 2 | 18 | | 0.916182 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.023410 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.024437 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.023414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9549366254 25.9851474109 2 0.9953818718 27.0857185479 3 0.9959533454 27.1012691373 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.340658181808493 @@ 8 2 -105.300212935490165 @@ 8 3 -105.299641461827974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3265 % Double Excitation Contribution : 2.6735 % ||T1||/||T2|| : 6.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.983694 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.037955 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.037955 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.039998 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.042918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5671 % Double Excitation Contribution : 3.4329 % ||T1||/||T2|| : 5.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.664908 | | 6 3 | 2 1 | 34 | | -0.197868 | | 7 2 | 1 1 | 17 | | 0.664908 | | 7 2 | 2 1 | 18 | | -0.197868 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.042375 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.042375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7651 % Double Excitation Contribution : 3.2349 % ||T1||/||T2|| : 5.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.661977 | | 6 3 | 2 1 | 34 | | 0.209171 | | 7 2 | 1 1 | 17 | | 0.661978 | | 7 2 | 2 1 | 18 | | -0.209171 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.041877 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.041877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035972 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9351985039 25.4480458011 2 0.9862410093 26.8369830270 3 0.9966273654 27.1196101531 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.360396303384931 @@ 8 2 -105.309353797968384 @@ 8 3 -105.298967441879427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2942 % Double Excitation Contribution (+/-): 0.1683 % / 0.5375 % ||T1||/||T2|| : 11.8608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.919282 | | 6 3 | 1 1 | 33 | | -0.235340 | | 7 2 | 1 1 | 17 | | -0.235340 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.017509 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.017509 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.019456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9328 % Double Excitation Contribution (+/-): 0.3249 % / 0.7423 % ||T1||/||T2|| : 9.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.373820 | | 6 3 | 1 1 | 33 | | 0.612844 | | 6 3 | 2 1 | 34 | | -0.215188 | | 7 2 | 1 1 | 17 | | 0.612844 | | 7 2 | 2 1 | 18 | | -0.215188 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.004391 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004491 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.004398 | | 5 3 1 2 | 20 12 1 1 | 20 28 | (+) 3125 | -0.004355 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (+) 3087 | -0.004505 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.006988 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (+) 3951 | -0.004505 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.006988 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.006071 | | 7 2 3 3 | 7 4 1 1 | 79 35 | (+) 3989 | -0.004355 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004491 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.004398 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010451 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007238 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007542 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004674 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004269 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.007214 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006605 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006082 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005294 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006240 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004248 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007505 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004248 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004968 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004510 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.011946 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004372 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009788 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004920 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004977 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004269 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004968 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004510 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006082 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005294 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006240 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.007214 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006605 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007505 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004977 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004372 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009788 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004920 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.011946 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004654 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.004764 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005830 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.005101 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.004588 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007033 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004571 | | 8 1 1 1 | 4 7 1 2 | 4 34 | (-) 21508 | -0.004194 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013228 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009884 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006784 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.016299 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.018984 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006845 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008570 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.009836 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.011504 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007290 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007661 | | 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | -0.004527 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.015602 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008159 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011256 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005875 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.007472 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004562 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006257 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014875 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011055 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004654 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | -0.004764 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005830 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.005101 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.004588 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007542 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006784 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.004674 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | -0.004527 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014875 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011055 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007033 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.016299 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.018984 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006845 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.008570 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.009836 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.011504 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007290 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007661 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004571 | | 7 2 2 2 | 3 12 1 1 | 19 66 | (-) 23315 | -0.004194 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.015602 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.008159 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011256 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005875 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.007472 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004562 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006257 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010451 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013228 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007238 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009884 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.008370 | | 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.004670 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.005507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.004132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.3848 % / 0.8453 % ||T1||/||T2|| : 8.9608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.668871 | | 6 3 | 2 1 | 34 | | 0.211042 | | 7 2 | 1 1 | 17 | | 0.668871 | | 7 2 | 2 1 | 18 | | -0.211042 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.011632 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008030 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008796 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.005355 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004748 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005877 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.006883 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.007891 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005877 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.006883 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.011148 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.007725 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.009219 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.008247 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.007308 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.009793 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.007308 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004837 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.013453 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004926 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010992 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005529 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004748 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.007891 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005877 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006883 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.011148 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007725 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005877 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006883 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.008247 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.009793 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004837 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004926 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.010992 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005529 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.013453 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.005161 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.005267 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.006448 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.005628 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005076 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007770 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005019 | | 8 1 1 1 | 4 7 1 2 | 4 34 | (-) 21508 | -0.004625 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.015158 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.011412 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007335 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018125 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.021169 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007583 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009499 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010866 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.012706 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008092 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008511 | | 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | -0.005012 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017481 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008932 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012594 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.006491 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008237 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004809 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006982 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.016462 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.012196 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.005161 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | 0.005267 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.006448 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.005628 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | 0.005076 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008796 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007335 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.005355 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.005012 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.016462 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.012196 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007770 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.018125 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.021169 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007583 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009499 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.010866 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.012706 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.008092 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008511 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.005019 | | 7 2 2 2 | 3 12 1 1 | 19 66 | (-) 23315 | 0.004625 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.017481 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.008932 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.012594 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | 0.006491 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.008237 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | -0.004809 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006982 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.011632 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.015158 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.008030 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.011412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.004436 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -106.2955948072436740 Iter. 1: Coupled cluster CCSD energy : -106.3009271382214109 Iter. 2: Coupled cluster CCSD energy : -106.3044552168914265 Iter. 3: Coupled cluster CCSD energy : -106.3044598114206991 Iter. 4: Coupled cluster CCSD energy : -106.3044359348549506 Iter. 5: Coupled cluster CCSD energy : -106.3044434845682247 Iter. 6: Coupled cluster CCSD energy : -106.3044438434322956 Iter. 7: Coupled cluster CCSD energy : -106.3044437563784186 Iter. 8: Coupled cluster CCSD energy : -106.3044438084655212 Iter. 9: Coupled cluster CCSD energy : -106.3044438098883830 CCSD energy converged to within 0.10D-07 is -106.304443809888 Final 2-norm of the CC vector function: 4.48804631D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9626990870 Total RSTAR energy: -106.2955948072 Total CCSD energy: -106.3044438099 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5896854084 16.0461562100 2 0.6118507436 16.6493056642 3 0.7139389917 19.4272682048 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.714758401522630 @@ 1 2 -105.692593066251774 @@ 1 3 -105.590504818217468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3805 % Double Excitation Contribution : 3.6195 % ||T1||/||T2|| : 5.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.960949 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.071100 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.064767 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.041330 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.041330 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.042459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7485 % Double Excitation Contribution : 4.2515 % ||T1||/||T2|| : 4.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072999 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.063285 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.042872 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.042872 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3432 % Double Excitation Contribution : 4.6568 % ||T1||/||T2|| : 4.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.941211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.089450 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.046249 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.058933 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.043930 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.043930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5222377810 14.2108129088 2 0.5966888534 16.2367296432 3 0.7001052039 19.0508316917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.782206028848847 @@ 1 2 -105.707754956504644 @@ 1 3 -105.604338605952563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2965 % Double Excitation Contribution (+/-): 0.2146 % / 0.4888 % ||T1||/||T2|| : 11.8805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.649504 | | 5 5 | 1 1 | 85 | | 0.725748 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.3250 % / 1.0607 % ||T1||/||T2|| : 8.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.724757 | | 1 1 | 2 2 | 29 | | -0.249403 | | 5 5 | 1 1 | 85 | | 0.622538 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.043453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6220 % Double Excitation Contribution (+/-): 0.3064 % / 1.0716 % ||T1||/||T2|| : 8.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.944229 | | 5 5 | 1 1 | 85 | | 0.220797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.033680 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035072 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.023536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5874132294 15.9843270754 2 0.6141975410 16.7131652698 3 0.9554516872 25.9991629549 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.717030580482174 @@ 2 2 -105.690246268857877 @@ 2 3 -105.348992122672911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4816 % Double Excitation Contribution : 4.5184 % ||T1||/||T2|| : 4.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.912083 | | 6 5 | 1 1 | 66 | | 0.336751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085532 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057569 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.042921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2337 % Double Excitation Contribution : 3.7663 % ||T1||/||T2|| : 5.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.315267 | | 6 5 | 1 1 | 66 | | 0.911723 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.053439 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.056651 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.041918 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.041956 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.042719 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7414 % Double Excitation Contribution : 4.2586 % ||T1||/||T2|| : 4.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.450943 | | 6 5 | 2 1 | 67 | | 0.840294 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048723 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.070686 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.058196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041273 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5409075550 14.7188433011 2 0.5911929184 16.0871776438 3 0.8898574410 24.2142527198 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.763536254891108 @@ 2 2 -105.713250891523018 @@ 2 3 -105.414586368864889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1500 % Double Excitation Contribution (+/-): 0.1565 % / 0.6934 % ||T1||/||T2|| : 10.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.477557 | | 6 5 | 1 1 | 66 | | 0.825907 | | 6 5 | 2 1 | 67 | | -0.267108 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6789 % Double Excitation Contribution (+/-): 0.2982 % / 1.0229 % ||T1||/||T2|| : 8.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.858970 | | 6 5 | 1 1 | 66 | | -0.448255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028905 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.2111 % / 0.8804 % ||T1||/||T2|| : 9.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.318690 | | 6 5 | 2 1 | 67 | | 0.912780 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.035858 | | 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.020982 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.029290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020895 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5874132295 15.9843270774 2 0.6141975411 16.7131652709 3 0.9554516873 25.9991629562 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.717030580407837 @@ 3 2 -105.690246268817347 @@ 3 3 -105.348992122624637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4816 % Double Excitation Contribution : 4.5184 % ||T1||/||T2|| : 4.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.912083 | | 7 5 | 1 1 | 66 | | 0.336751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085532 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057569 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.042921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2337 % Double Excitation Contribution : 3.7663 % ||T1||/||T2|| : 5.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.315267 | | 7 5 | 1 1 | 66 | | 0.911723 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.053439 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.056651 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.041918 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.044886 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.042719 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.041956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7414 % Double Excitation Contribution : 4.2586 % ||T1||/||T2|| : 4.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.450943 | | 7 5 | 2 1 | 67 | | 0.840294 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048723 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.070686 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.058196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041273 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5409075550 14.7188433009 2 0.5911929184 16.0871776450 3 0.8898574410 24.2142527203 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.763536254898128 @@ 3 2 -105.713250891480925 @@ 3 3 -105.414586368847594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1500 % Double Excitation Contribution (+/-): 0.1565 % / 0.6934 % ||T1||/||T2|| : 10.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.477557 | | 7 5 | 1 1 | 66 | | 0.825907 | | 7 5 | 2 1 | 67 | | -0.267108 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6789 % Double Excitation Contribution (+/-): 0.2982 % / 1.0229 % ||T1||/||T2|| : 8.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.858970 | | 7 5 | 1 1 | 66 | | -0.448255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028905 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.2111 % / 0.8804 % ||T1||/||T2|| : 9.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.318690 | | 7 5 | 2 1 | 67 | | 0.912780 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.035858 | | 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.020982 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.029290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020895 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9675932131 26.3295506818 2 0.9731964530 26.4820225941 3 0.9826057567 26.7380627737 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.336850596743119 @@ 4 2 -105.331247356899453 @@ 4 3 -105.321838053143111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9369 % Double Excitation Contribution : 4.0631 % ||T1||/||T2|| : 4.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.645610 | | 3 2 | 1 1 | 17 | | 0.645610 | | 4 1 | 1 2 | 9 | | -0.337460 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.045119 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.045119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8262 % Double Excitation Contribution : 4.1738 % ||T1||/||T2|| : 4.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.687643 | | 3 2 | 1 1 | 17 | | 0.687643 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.046872 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.046872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2976 % Double Excitation Contribution : 4.7024 % ||T1||/||T2|| : 4.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.241103 | | 3 2 | 1 1 | 17 | | 0.241103 | | 4 1 | 1 2 | 9 | | 0.908749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.065551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043370 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9544205459 25.9711041724 2 0.9742092602 26.5095824810 3 0.9775179966 26.5996177779 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.350023263985847 @@ 4 2 -105.330234549660119 @@ 4 3 -105.326925813280099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7570 % Double Excitation Contribution (+/-): 0.3235 % / 0.9195 % ||T1||/||T2|| : 8.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.576171 | | 3 2 | 1 1 | 17 | | 0.576171 | | 4 1 | 1 2 | 9 | | -0.551542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004636 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004636 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.004663 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006495 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005281 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006615 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.006272 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005822 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.010372 | | 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005382 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.005603 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.004716 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005173 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005281 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006615 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.004663 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006495 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.006412 | | 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.009670 | | 7 1 5 2 | 3 1 1 1 | 68 31 | (+) 2498 | -0.004824 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.004525 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.006394 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005320 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004685 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.006272 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.005603 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.005822 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.010372 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.004716 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005173 | | 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005382 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.004525 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.006394 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004685 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005320 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.006412 | | 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.009670 | | 1 6 3 5 | 20 3 1 1 | 58 68 | (+) 5485 | -0.004824 | | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.016845 | | 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009236 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.011698 | | 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.008851 | | 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005607 | | 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008510 | | 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005950 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.004522 | | 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005100 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.011721 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.009889 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.006479 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.010269 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007128 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.008315 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.005542 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.006414 | | 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005566 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.008114 | | 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006725 | | 2 1 3 1 | 7 18 1 1 | 38 18 | (-) 7517 | 0.005244 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013918 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019472 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.007128 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.006536 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.008403 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.009759 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.006989 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008565 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.005580 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.006516 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013266 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017056 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006776 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.009257 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009133 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012036 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005110 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006486 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.008114 | | 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006725 | | 8 1 5 1 | 7 18 1 1 | 53 18 | (-) 7532 | 0.005244 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.004522 | | 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005100 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.010269 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.008315 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.006414 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.007128 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013918 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019472 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007128 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.006536 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.011721 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.009889 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.006479 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.008403 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.009759 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.006989 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008565 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.005580 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.006516 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013266 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017056 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006776 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.009257 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009133 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012036 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005110 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006486 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.005542 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004586 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.011498 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012699 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004586 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.011498 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012699 | | 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.007868 | | 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005240 | | 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005115 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012243 | | 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005274 | | 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.007019 | | 8 1 1 5 | 8 13 2 1 | 16 101 | (-) 25114 | 0.004564 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008105 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012442 | | 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006198 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008105 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012442 | | 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.004460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5753 % Double Excitation Contribution (+/-): 0.3658 % / 1.0588 % ||T1||/||T2|| : 8.3182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.697527 | | 3 2 | 1 1 | 17 | | -0.697527 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024242 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6380 % Double Excitation Contribution (+/-): 0.2802 % / 1.0819 % ||T1||/||T2|| : 8.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.390387 | | 3 2 | 1 1 | 17 | | 0.390387 | | 4 1 | 1 2 | 9 | | 0.818119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023341 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5569620888 15.1557093883 2 0.6083508606 16.5540690028 3 0.6818390718 18.5537849510 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.747481721103071 @@ 5 2 -105.696092949268717 @@ 5 3 -105.622604738127635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8270 % Double Excitation Contribution : 4.1730 % ||T1||/||T2|| : 4.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.927961 | | 5 1 | 1 2 | 29 | | -0.286888 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.047546 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067640 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.101206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3423 % Double Excitation Contribution : 4.6577 % ||T1||/||T2|| : 4.5244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.259135 | | 1 5 | 2 1 | 90 | | -0.388007 | | 5 1 | 1 2 | 29 | | 0.850582 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.082903 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067902 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.043500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9653 % Double Excitation Contribution : 4.0347 % ||T1||/||T2|| : 4.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.895284 | | 5 1 | 1 2 | 29 | | 0.356273 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.041334 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.041334 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.080602 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.041302 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.059441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040173 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131214657 13.9627453505 2 0.6030225495 16.4090782829 3 0.6721292746 18.2895679303 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.791322344151581 @@ 5 2 -105.701421260345427 @@ 5 3 -105.632314535275384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3130 % Double Excitation Contribution (+/-): 0.1380 % / 0.5490 % ||T1||/||T2|| : 12.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.887838 | | 5 1 | 1 2 | 29 | | -0.416214 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003835 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.007957 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.006794 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003447 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.008394 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006126 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004698 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004821 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007948 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007270 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003572 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.006833 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005203 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.007973 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.003979 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006856 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004426 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003999 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006856 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004426 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003999 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003958 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003803 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007087 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004546 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009290 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.016153 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006205 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009212 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003509 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005126 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.004798 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.009324 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003803 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004798 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.009324 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007087 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009290 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.016153 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004546 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006205 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009212 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003509 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005126 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003958 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004826 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.009993 | | 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.003349 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006285 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.009993 | | 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.003349 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006285 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.014591 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.013092 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011060 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.011633 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006511 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007649 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.004038 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007409 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.013111 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.013392 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006520 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.006087 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008073 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006086 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005909 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011412 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005494 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004265 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.005649 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.008450 | | 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.003850 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004554 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.006772 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004772 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003363 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004550 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.007505 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.008410 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.006589 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004168 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.005923 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004453 | | 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.003849 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008660 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003722 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004550 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.005649 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.008450 | | 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.003850 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004265 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006772 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004772 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003363 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004554 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.007505 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.008410 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.006589 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004168 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004550 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.005923 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004453 | | 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.003849 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008660 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003722 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004550 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003722 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6834 % Double Excitation Contribution (+/-): 0.2685 % / 1.0481 % ||T1||/||T2|| : 8.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.391637 | | 1 5 | 2 1 | 90 | | -0.449195 | | 5 1 | 1 2 | 29 | | 0.785092 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.035407 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.026921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7924 % Double Excitation Contribution (+/-): 0.2462 % / 0.9614 % ||T1||/||T2|| : 9.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.876971 | | 5 1 | 1 2 | 29 | | 0.410044 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.037645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021978 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5471843336 14.8896431352 2 0.6256420267 17.0245855672 3 0.9568540447 26.0373230426 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.757259476290443 @@ 6 2 -105.678801783161433 @@ 6 3 -105.347589765208852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1701 % Double Excitation Contribution : 3.8299 % ||T1||/||T2|| : 5.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.947939 | | 6 1 | 1 2 | 17 | | 0.232942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.039485 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.039862 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050711 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.040993 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.067586 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.057093 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.039344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7567 % Double Excitation Contribution : 4.2433 % ||T1||/||T2|| : 4.7505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.234564 | | 6 1 | 1 2 | 17 | | 0.915282 | | 6 1 | 2 2 | 18 | | -0.239172 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.045905 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.042454 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.048373 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.073791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8669 % Double Excitation Contribution : 4.1331 % ||T1||/||T2|| : 4.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.234917 | | 6 1 | 2 2 | 18 | | 0.923529 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.057483 | | 1 1 5 2 | 27 22 1 1 | 115 52 | 5980 | -0.040718 | | 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.054085 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042989 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.067106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040660 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5391899899 14.6721059786 2 0.5987711588 16.2933920559 3 0.9216407803 25.0791213776 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.765253819941563 @@ 6 2 -105.705672651088491 @@ 6 3 -105.382803029542728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0682 % Double Excitation Contribution (+/-): 0.1562 % / 0.7756 % ||T1||/||T2|| : 10.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.909933 | | 6 1 | 1 2 | 17 | | 0.374753 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.033691 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.024322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.2472 % / 0.9467 % ||T1||/||T2|| : 9.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.382292 | | 6 1 | 1 2 | 17 | | 0.854303 | | 6 1 | 2 2 | 18 | | -0.319564 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023272 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.023780 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.026898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.2528 % / 1.0658 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.327985 | | 6 1 | 2 2 | 18 | | 0.911551 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026224 | | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.026125 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.032357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5471843336 14.8896431360 2 0.6256420267 17.0245855672 3 0.9568540447 26.0373230435 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.757259476261780 @@ 7 2 -105.678801783159841 @@ 7 3 -105.347589765178327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1701 % Double Excitation Contribution : 3.8299 % ||T1||/||T2|| : 5.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.947939 | | 7 1 | 1 2 | 17 | | 0.232942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.039862 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050711 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.039485 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.040993 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.067586 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.057093 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.039344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7567 % Double Excitation Contribution : 4.2433 % ||T1||/||T2|| : 4.7505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.234564 | | 7 1 | 1 2 | 17 | | 0.915282 | | 7 1 | 2 2 | 18 | | -0.239172 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.042454 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.045905 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.048373 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.073791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8669 % Double Excitation Contribution : 4.1331 % ||T1||/||T2|| : 4.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.234917 | | 7 1 | 2 2 | 18 | | 0.923529 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.054085 | | 7 1 3 3 | 12 3 1 1 | 84 41 | 4684 | -0.040718 | | 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.057483 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.042989 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.067106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040660 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5391899900 14.6721059788 2 0.5987711588 16.2933920564 3 0.9216407804 25.0791213787 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.765253819934244 @@ 7 2 -105.705672651070486 @@ 7 3 -105.382803029499200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0682 % Double Excitation Contribution (+/-): 0.1562 % / 0.7756 % ||T1||/||T2|| : 10.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.909933 | | 7 1 | 1 2 | 17 | | 0.374753 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.033691 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.024322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.2472 % / 0.9467 % ||T1||/||T2|| : 9.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.382292 | | 7 1 | 1 2 | 17 | | 0.854303 | | 7 1 | 2 2 | 18 | | -0.319564 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023272 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.023780 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.026898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.2528 % / 1.0658 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.327985 | | 7 1 | 2 2 | 18 | | 0.911551 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026224 | | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.026125 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.032357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9499122363 25.8484268265 2 0.9943096757 27.0565426079 3 0.9969593906 27.1286450181 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.354531573634105 @@ 8 2 -105.310134134236080 @@ 8 3 -105.307484419335083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0513 % Double Excitation Contribution : 3.9487 % ||T1||/||T2|| : 4.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.976546 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.041626 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.041626 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.045583 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.054374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7989 % Double Excitation Contribution : 4.2011 % ||T1||/||T2|| : 4.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.657813 | | 6 3 | 2 1 | 34 | | -0.209014 | | 7 2 | 1 1 | 17 | | 0.657813 | | 7 2 | 2 1 | 18 | | -0.209014 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010234 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008602 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.011009 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.014711 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009091 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.031523 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.010001 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014005 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.015473 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.038033 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.029889 | | 5 3 2 1 | 4 2 1 2 | 36 17 | 7574 | -0.008668 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.013375 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.020764 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.025504 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.012329 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.015183 | | 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.009920 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.009803 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.008660 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.010965 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009805 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009572 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | 0.009340 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.010234 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009091 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.031523 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.010001 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014005 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.015473 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.038033 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.029889 | | 8 2 2 1 | 4 2 1 2 | 36 17 | 14297 | -0.008668 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.013375 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.011009 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014711 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.020764 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.025504 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | -0.012329 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.015183 | | 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.009920 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.008660 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.010965 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.009805 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.009803 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009572 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.009340 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008370 | | 8 1 1 1 | 5 6 1 2 | 5 33 | 21453 | 0.010550 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.009171 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013459 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010656 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.024430 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.019982 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012714 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.039039 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.016865 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.008731 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.024236 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017850 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008273 | | 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | 0.008672 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.034570 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.017280 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.027182 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.015974 | | 6 1 3 1 | 4 6 1 2 | 36 33 | 21484 | 0.008561 | | 6 1 3 1 | 1 7 1 2 | 33 34 | 21537 | -0.009049 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.015694 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028856 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.023556 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.008370 | | 8 2 1 2 | 5 11 1 1 | 5 65 | 23245 | 0.010550 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.009171 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012714 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.008273 | | 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.008672 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028856 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.023556 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.013459 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.039039 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016865 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008731 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.024236 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.017850 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010656 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.034570 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.017280 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.027182 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.015974 | | 6 2 3 2 | 4 11 1 1 | 36 65 | 23276 | 0.008561 | | 6 2 3 2 | 1 12 1 1 | 33 66 | 23329 | -0.009049 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.015694 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024430 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.019982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.008199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5017 % Double Excitation Contribution : 3.4983 % ||T1||/||T2|| : 5.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.657626 | | 6 3 | 2 1 | 34 | | 0.219130 | | 7 2 | 1 1 | 17 | | 0.657626 | | 7 2 | 2 1 | 18 | | -0.219130 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.038393 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.038393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037407 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9310281021 25.3345633978 2 0.9856820140 26.8217719915 3 0.9948496658 27.0712364863 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.373415707741572 @@ 8 2 -105.318761795898112 @@ 8 3 -105.309594144123935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0405 % Double Excitation Contribution (+/-): 0.1461 % / 0.8134 % ||T1||/||T2|| : 10.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.932219 | | 6 3 | 1 1 | 33 | | -0.209219 | | 7 2 | 1 1 | 17 | | -0.209219 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.020130 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.020130 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.026644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8703 % Double Excitation Contribution (+/-): 0.2627 % / 0.8669 % ||T1||/||T2|| : 9.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.333207 | | 6 3 | 1 1 | 33 | | 0.618603 | | 6 3 | 2 1 | 34 | | -0.229951 | | 7 2 | 1 1 | 17 | | 0.618603 | | 7 2 | 2 1 | 18 | | -0.229951 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.004613 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.004886 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007055 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007055 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.006010 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.004886 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007942 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005769 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006288 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004744 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.007894 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007513 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005683 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.011965 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.004273 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004961 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006847 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004740 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004328 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.009637 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005458 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004328 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.006976 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007226 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010836 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009556 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004961 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005780 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005266 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004788 | | 6 7 1 5 | 9 5 1 1 | 9 70 | (-) 11946 | -0.004319 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004744 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.006976 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007226 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.011965 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.004273 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004961 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006847 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004740 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.007894 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007513 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.009637 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005458 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005683 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005780 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005266 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009556 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004961 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010836 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004788 | | 7 6 1 5 | 9 5 1 1 | 9 70 | (-) 18669 | -0.004319 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004380 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.004884 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004365 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006397 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004795 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011044 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.008886 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005935 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.014003 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.018054 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005696 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008005 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.008714 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.011394 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006975 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008187 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.015876 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008338 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012357 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005228 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.007555 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004559 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007173 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012950 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.010456 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004380 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.004884 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004365 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006288 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005935 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012950 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.010456 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006397 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.014003 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.018054 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005696 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.008005 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.008714 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.011394 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006975 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008187 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004795 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.015876 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.008338 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012357 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005228 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.007555 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004559 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007173 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007942 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011044 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005769 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.008886 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.010192 | | 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.005941 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006061 | | 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.004781 | | 6 5 3 5 | 1 14 1 1 | 33 98 | (-) 25121 | 0.004344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.004251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5993 % Double Excitation Contribution (+/-): 0.3121 % / 1.0886 % ||T1||/||T2|| : 8.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.663602 | | 6 3 | 2 1 | 34 | | 0.224601 | | 7 2 | 1 1 | 17 | | 0.663602 | | 7 2 | 2 1 | 18 | | -0.224601 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008603 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006251 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007277 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005237 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005295 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.007367 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.017308 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005297 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005295 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.007367 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.020784 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.016279 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.008126 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.009346 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.010706 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.008564 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.013084 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.006263 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.008564 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.007841 | | 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | 0.005463 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012160 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010696 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005593 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.005678 | | 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.004928 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005237 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.017308 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.005297 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005295 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007367 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.020784 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.016279 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.008126 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005295 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007367 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.010706 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.013084 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.006263 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.007841 | | 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | -0.005463 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.010696 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005593 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.012160 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.005678 | | 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | -0.004928 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005296 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006842 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005169 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012305 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.010094 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006329 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.015352 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.019614 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006171 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008588 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.009459 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.012256 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007665 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008899 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017484 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008750 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013696 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005658 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008065 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007938 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013979 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011265 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | 0.005296 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007277 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006329 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.013979 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.011265 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006842 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015352 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.019614 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006171 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008588 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.009459 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.012256 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.007665 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008899 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.005169 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.017484 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.008750 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.013696 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | 0.005658 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.008065 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007938 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008603 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.012305 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006251 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.010094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.004734 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -106.3044438098883830 Iter. 1: Coupled cluster CC3 energy : -106.3131824948078901 Iter. 2: Coupled cluster CC3 energy : -106.3133195735154715 Iter. 3: Coupled cluster CC3 energy : -106.3134427730012561 Iter. 4: Coupled cluster CC3 energy : -106.3134563548632485 Iter. 5: Coupled cluster CC3 energy : -106.3134521753923565 Iter. 6: Coupled cluster CC3 energy : -106.3134524467178466 Iter. 7: Coupled cluster CC3 energy : -106.3134525829073311 Iter. 8: Coupled cluster CC3 energy : -106.3134525605313030 Iter. 9: Coupled cluster CC3 energy : -106.3134525627702089 CC3 energy converged to within 0.10D-07 is -106.313452562770 Final 2-norm of the CC vector function: 1.24448022D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9626990870 Total RSTAR energy: -106.3044438099 Total CC3 energy: -106.3134525628 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.713939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5889808083 16.0269830666 2 0.6086739336 16.5628602660 3 0.7110536333 19.3487536092 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.724471754481641 @@ 1 2 -105.704778629162874 @@ 1 3 -105.602398929486938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5403 % Double Excitation Contribution : 4.4597 % ||T1||/||T2|| : 4.6285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.957194 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.084153 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.075106 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046462 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046462 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5404 % Double Excitation Contribution : 5.4596 % ||T1||/||T2|| : 4.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.950463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.090163 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.077281 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.047911 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.047911 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.048297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0057 % Double Excitation Contribution : 5.9943 % ||T1||/||T2|| : 3.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.935269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.108930 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.050441 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.071756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048967 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= 0.711054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588977 16.026879 2 0.608669 16.562737 3 0.711052 19.348698 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 -105.602400985680745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5403 % Double Excitation Contribution : 4.4597 % ||T1||/||T2|| : 4.6285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.957194 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.084153 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.075106 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046462 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046462 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5404 % Double Excitation Contribution : 5.4596 % ||T1||/||T2|| : 4.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.950466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.090164 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.077278 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.047912 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.047912 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.048297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0057 % Double Excitation Contribution : 5.9943 % ||T1||/||T2|| : 3.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.935269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.108930 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.050441 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.071756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048967 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= 0.608669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588939 16.025843 2 0.608695 16.563437 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.704757445507241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5720 % Double Excitation Contribution : 4.4280 % ||T1||/||T2|| : 4.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.957429 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.083668 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.074664 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046313 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046313 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5866 % Double Excitation Contribution : 5.4134 % ||T1||/||T2|| : 4.1800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.950838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.089446 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.076477 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.047814 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.047814 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.048159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194511 Printed all double excitations greater than 0.046533 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588935 16.025731 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.724517749126761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5774 % Double Excitation Contribution : 4.4226 % ||T1||/||T2|| : 4.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.957455 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.083580 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.074585 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046287 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046287 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042060 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.700105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5227059183 14.2235515718 2 0.5949056125 16.1882051911 3 0.6980291219 18.9943386259 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.790746644465514 @@ 1 2 -105.718546950244630 @@ 1 3 -105.615423440865811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1384 % Double Excitation Contribution (+/-): 0.2885 % / 0.5732 % ||T1||/||T2|| : 10.7266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.655387 | | 5 5 | 1 1 | 85 | | 0.719506 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1897 % Double Excitation Contribution (+/-): 0.4256 % / 1.3847 % ||T1||/||T2|| : 7.3647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.713162 | | 1 1 | 2 2 | 29 | | -0.246382 | | 5 5 | 1 1 | 85 | | 0.633645 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.053715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.4032 % / 1.3863 % ||T1||/||T2|| : 7.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.943124 | | 5 5 | 1 1 | 85 | | 0.218225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.041879 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026754 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= 0.698029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522703 14.223459 2 0.594900 16.188058 3 0.698024 18.994190 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.615428885251205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1384 % Double Excitation Contribution (+/-): 0.2885 % / 0.5732 % ||T1||/||T2|| : 10.7266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.655389 | | 5 5 | 1 1 | 85 | | 0.719504 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1897 % Double Excitation Contribution (+/-): 0.4256 % / 1.3847 % ||T1||/||T2|| : 7.3647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.713161 | | 1 1 | 2 2 | 29 | | -0.246384 | | 5 5 | 1 1 | 85 | | 0.633646 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.053715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.4032 % / 1.3863 % ||T1||/||T2|| : 7.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.943125 | | 5 5 | 1 1 | 85 | | 0.218223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.041879 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026754 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= 0.594900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522642 14.221814 2 0.594917 16.188524 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.718535240560470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1437 % Double Excitation Contribution (+/-): 0.2856 % / 0.5707 % ||T1||/||T2|| : 10.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.655267 | | 5 5 | 1 1 | 85 | | 0.719662 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2049 % Double Excitation Contribution (+/-): 0.4222 % / 1.3729 % ||T1||/||T2|| : 7.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.713500 | | 1 1 | 2 2 | 29 | | -0.246424 | | 5 5 | 1 1 | 85 | | 0.633370 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.053293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026796 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522604 14.220772 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 -105.790848784277728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1472 % Double Excitation Contribution (+/-): 0.2837 % / 0.5691 % ||T1||/||T2|| : 10.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.655278 | | 5 5 | 1 1 | 85 | | 0.719680 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018469 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.955452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5853880155 15.9292182026 2 0.6136294473 16.6977066518 3 0.9535604616 25.9477000881 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.728064547234965 @@ 2 2 -105.699823115514107 @@ 2 3 -105.359892101168128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1184 % Double Excitation Contribution : 5.8816 % ||T1||/||T2|| : 4.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.916602 | | 6 5 | 1 1 | 66 | | 0.302217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108130 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.071794 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2631 % Double Excitation Contribution : 4.7369 % ||T1||/||T2|| : 4.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.294129 | | 6 5 | 1 1 | 66 | | 0.913536 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047513 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3426 % Double Excitation Contribution : 5.6574 % ||T1||/||T2|| : 4.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.481581 | | 6 5 | 2 1 | 67 | | 0.816069 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064214 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.062658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194260 Printed all double excitations greater than 0.047571 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= 0.953560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585386 15.929171 2 0.613628 16.697670 3 0.953561 25.947705 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 -105.359891917485058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1184 % Double Excitation Contribution : 5.8816 % ||T1||/||T2|| : 4.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.916596 | | 6 5 | 1 1 | 66 | | 0.302234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108129 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.071793 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2631 % Double Excitation Contribution : 4.7369 % ||T1||/||T2|| : 4.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.294129 | | 6 5 | 1 1 | 66 | | 0.913536 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047513 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3426 % Double Excitation Contribution : 5.6574 % ||T1||/||T2|| : 4.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.481582 | | 6 5 | 2 1 | 67 | | 0.816070 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064213 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.062658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194260 Printed all double excitations greater than 0.047571 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= 0.613628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585380 15.928991 2 0.613587 16.696539 Converged root to diff. 0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.699866028807847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2880 % Double Excitation Contribution : 5.7120 % ||T1||/||T2|| : 4.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.915819 | | 6 5 | 1 1 | 66 | | 0.307399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.105052 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.069740 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194204 Printed all double excitations greater than 0.047800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3734 % Double Excitation Contribution : 4.6266 % ||T1||/||T2|| : 4.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.296438 | | 6 5 | 1 1 | 66 | | 0.913428 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064240 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066081 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.046498 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047050 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.049487 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043019 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585380 15.929000 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.728072564349219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2996 % Double Excitation Contribution : 5.7004 % ||T1||/||T2|| : 4.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.915874 | | 6 5 | 1 1 | 66 | | 0.307425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.104854 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.069610 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047751 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.889857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5416314531 14.7385415716 2 0.5895235654 16.0417522386 3 0.8888286672 24.1862583594 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.771821109629471 @@ 2 2 -105.723928997382316 @@ 2 3 -105.424623895593868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.2006 % / 0.8477 % ||T1||/||T2|| : 9.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.484191 | | 6 5 | 1 1 | 66 | | 0.820995 | | 6 5 | 2 1 | 67 | | -0.266501 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 | | 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2695 % Double Excitation Contribution (+/-): 0.3943 % / 1.3362 % ||T1||/||T2|| : 7.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.851477 | | 6 5 | 1 1 | 66 | | -0.456729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036288 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034448 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3042 % / 1.1750 % ||T1||/||T2|| : 8.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.317391 | | 6 5 | 2 1 | 67 | | 0.911058 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 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= 0.888829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541630 14.738490 2 0.589521 16.041677 3 0.888827 24.186224 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.424625169102811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.2006 % / 0.8477 % ||T1||/||T2|| : 9.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.484199 | | 6 5 | 1 1 | 66 | | 0.820991 | | 6 5 | 2 1 | 67 | | -0.266497 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 | | 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2695 % Double Excitation Contribution (+/-): 0.3943 % / 1.3362 % ||T1||/||T2|| : 7.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.851471 | | 6 5 | 1 1 | 66 | | -0.456741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036287 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034448 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3042 % / 1.1750 % ||T1||/||T2|| : 8.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.317386 | | 6 5 | 2 1 | 67 | | 0.911060 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 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= 0.589521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541479 14.734398 2 0.589562 16.042806 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.723890282465320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9709 % Double Excitation Contribution (+/-): 0.1961 % / 0.8330 % ||T1||/||T2|| : 9.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.484337 | | 6 5 | 1 1 | 66 | | 0.821121 | | 6 5 | 2 1 | 67 | | -0.266213 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3123 % Double Excitation Contribution (+/-): 0.3847 % / 1.3031 % ||T1||/||T2|| : 7.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.851426 | | 6 5 | 1 1 | 66 | | -0.457329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035383 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.033611 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.027519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025982 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541459 14.733845 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 -105.771993709893991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9733 % Double Excitation Contribution (+/-): 0.1955 % / 0.8312 % ||T1||/||T2|| : 9.8183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.484375 | | 6 5 | 1 1 | 66 | | 0.821129 | | 6 5 | 2 1 | 67 | | -0.266168 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020265 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.955452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5853880155 15.9292182020 2 0.6136294472 16.6977066516 3 0.9535604616 25.9477000881 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.728064547257318 @@ 3 2 -105.699823115522861 @@ 3 3 -105.359892101167617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1184 % Double Excitation Contribution : 5.8816 % ||T1||/||T2|| : 4.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.916602 | | 7 5 | 1 1 | 66 | | 0.302217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108130 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.071794 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2631 % Double Excitation Contribution : 4.7369 % ||T1||/||T2|| : 4.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.294129 | | 7 5 | 1 1 | 66 | | 0.913536 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050534 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3426 % Double Excitation Contribution : 5.6574 % ||T1||/||T2|| : 4.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.481581 | | 7 5 | 2 1 | 67 | | 0.816069 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064214 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.062658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194260 Printed all double excitations greater than 0.047571 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= 0.953560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585386 15.929171 2 0.613628 16.697670 3 0.953561 25.947705 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 -105.359891917484532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1184 % Double Excitation Contribution : 5.8816 % ||T1||/||T2|| : 4.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.916596 | | 7 5 | 1 1 | 66 | | 0.302234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108129 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.071793 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2631 % Double Excitation Contribution : 4.7369 % ||T1||/||T2|| : 4.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.294129 | | 7 5 | 1 1 | 66 | | 0.913536 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050534 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3426 % Double Excitation Contribution : 5.6574 % ||T1||/||T2|| : 4.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.481582 | | 7 5 | 2 1 | 67 | | 0.816070 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064213 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.062658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194260 Printed all double excitations greater than 0.047571 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= 0.613628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585380 15.928991 2 0.613587 16.696539 Converged root to diff. 0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.699866028811925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2880 % Double Excitation Contribution : 5.7120 % ||T1||/||T2|| : 4.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.915819 | | 7 5 | 1 1 | 66 | | 0.307399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.105052 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.069740 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194204 Printed all double excitations greater than 0.047800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3734 % Double Excitation Contribution : 4.6266 % ||T1||/||T2|| : 4.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.296438 | | 7 5 | 1 1 | 66 | | 0.913428 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064240 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066081 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.046498 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050072 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.049487 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043019 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585380 15.929000 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.728072564360730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2996 % Double Excitation Contribution : 5.7004 % ||T1||/||T2|| : 4.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.915874 | | 7 5 | 1 1 | 66 | | 0.307425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.104854 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.069610 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047751 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.889857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5416314531 14.7385415717 2 0.5895235654 16.0417522384 3 0.8888286672 24.1862583595 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.771821109627354 @@ 3 2 -105.723928997391297 @@ 3 3 -105.424623895587445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.2006 % / 0.8477 % ||T1||/||T2|| : 9.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.484191 | | 7 5 | 1 1 | 66 | | 0.820995 | | 7 5 | 2 1 | 67 | | -0.266501 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 | | 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2695 % Double Excitation Contribution (+/-): 0.3943 % / 1.3362 % ||T1||/||T2|| : 7.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.851477 | | 7 5 | 1 1 | 66 | | -0.456729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036288 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034448 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3042 % / 1.1750 % ||T1||/||T2|| : 8.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.317391 | | 7 5 | 2 1 | 67 | | 0.911058 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 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= 0.888829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541630 14.738490 2 0.589521 16.041677 3 0.888827 24.186224 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.424625169096402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.2006 % / 0.8477 % ||T1||/||T2|| : 9.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.484199 | | 7 5 | 1 1 | 66 | | 0.820991 | | 7 5 | 2 1 | 67 | | -0.266497 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 | | 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2695 % Double Excitation Contribution (+/-): 0.3943 % / 1.3362 % ||T1||/||T2|| : 7.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.851471 | | 7 5 | 1 1 | 66 | | -0.456741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036287 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034448 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3042 % / 1.1750 % ||T1||/||T2|| : 8.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.317386 | | 7 5 | 2 1 | 67 | | 0.911060 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 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= 0.589521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541479 14.734398 2 0.589562 16.042806 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.723890282469611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9709 % Double Excitation Contribution (+/-): 0.1961 % / 0.8330 % ||T1||/||T2|| : 9.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.484337 | | 7 5 | 1 1 | 66 | | 0.821121 | | 7 5 | 2 1 | 67 | | -0.266213 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3123 % Double Excitation Contribution (+/-): 0.3847 % / 1.3031 % ||T1||/||T2|| : 7.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.851426 | | 7 5 | 1 1 | 66 | | -0.457329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035383 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.033611 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.027519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025982 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541459 14.733845 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 -105.771993709892399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9733 % Double Excitation Contribution (+/-): 0.1955 % / 0.8312 % ||T1||/||T2|| : 9.8183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.484375 | | 7 5 | 1 1 | 66 | | 0.821129 | | 7 5 | 2 1 | 67 | | -0.266168 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.982606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9644704830 26.2445768722 2 0.9698761339 26.3916721150 3 0.9797954189 26.6615895909 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.348982079767424 @@ 4 2 -105.343576428892831 @@ 4 3 -105.333657143867697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6273 % Double Excitation Contribution : 5.3727 % ||T1||/||T2|| : 4.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.646501 | | 3 2 | 1 1 | 17 | | 0.646501 | | 4 1 | 1 2 | 9 | | -0.313975 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.058004 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048639 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.058004 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4083 % Double Excitation Contribution : 5.5917 % ||T1||/||T2|| : 4.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.682516 | | 3 2 | 1 1 | 17 | | 0.682516 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.059920 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.051297 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.059920 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.051297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7938 % Double Excitation Contribution : 6.2062 % ||T1||/||T2|| : 3.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.219232 | | 3 2 | 1 1 | 17 | | 0.219232 | | 4 1 | 1 2 | 9 | | 0.911733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.079664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193694 Printed all double excitations greater than 0.049824 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= 0.979795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964467 26.244494 2 0.969873 26.391584 3 0.979795 26.661570 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 -105.333657864686685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6273 % Double Excitation Contribution : 5.3727 % ||T1||/||T2|| : 4.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.646510 | | 3 2 | 1 1 | 17 | | 0.646510 | | 4 1 | 1 2 | 9 | | -0.313937 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.058005 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048639 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.058005 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4083 % Double Excitation Contribution : 5.5917 % ||T1||/||T2|| : 4.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.682516 | | 3 2 | 1 1 | 17 | | 0.682516 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.059920 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.051297 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.059920 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.051297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7938 % Double Excitation Contribution : 6.2062 % ||T1||/||T2|| : 3.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.219213 | | 3 2 | 1 1 | 17 | | 0.219213 | | 4 1 | 1 2 | 9 | | 0.911742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.079665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193694 Printed all double excitations greater than 0.049824 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= 0.969873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964473 26.244633 2 0.969879 26.391745 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.343573749357120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6330 % Double Excitation Contribution : 5.3670 % ||T1||/||T2|| : 4.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.646533 | | 3 2 | 1 1 | 17 | | 0.646533 | | 4 1 | 1 2 | 9 | | -0.313937 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.057948 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048598 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.057948 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194559 Printed all double excitations greater than 0.046334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4145 % Double Excitation Contribution : 5.5855 % ||T1||/||T2|| : 4.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.682540 | | 3 2 | 1 1 | 17 | | 0.682540 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.059859 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.051251 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.059859 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.051251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194334 Printed all double excitations greater than 0.047267 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964473 26.244652 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 -105.348979318765274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6363 % Double Excitation Contribution : 5.3637 % ||T1||/||T2|| : 4.2005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.646545 | | 3 2 | 1 1 | 17 | | 0.646545 | | 4 1 | 1 2 | 9 | | -0.313939 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.057906 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048562 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.057906 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.977518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9523383160 25.9144438139 2 0.9709061400 26.4197000084 3 0.9753603334 26.5409047744 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.361114246794699 @@ 4 2 -105.342546422730337 @@ 4 3 -105.338092229403316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3066 % Double Excitation Contribution (+/-): 0.4658 % / 1.2276 % ||T1||/||T2|| : 7.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.588159 | | 3 2 | 1 1 | 17 | | 0.588159 | | 4 1 | 1 2 | 9 | | -0.521544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005293 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005293 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005473 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006911 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006200 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007084 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007299 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006871 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011555 | | 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005775 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008976 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006499 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005846 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006200 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007084 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005473 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006911 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007219 | | 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010333 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006084 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008077 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005388 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006483 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005940 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007299 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008976 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006871 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011555 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006499 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005846 | | 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005775 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006084 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008077 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005940 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005388 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006483 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007219 | | 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010333 | | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019494 | | 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009556 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005486 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013172 | | 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009376 | | 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005769 | | 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008542 | | 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005790 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005324 | | 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005461 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014674 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011106 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007227 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012909 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008229 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009435 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006382 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007241 | | 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005772 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009154 | | 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006885 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018737 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025527 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009637 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008685 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009931 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011428 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008046 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009789 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006089 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007102 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017698 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.022026 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008363 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011079 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010670 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013869 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005648 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006920 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009154 | | 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006885 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005324 | | 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005461 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012909 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009435 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007241 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008229 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018737 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025527 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009637 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008685 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014674 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011106 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007227 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009931 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011428 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008046 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009789 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006089 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007102 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017698 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.022026 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008363 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011079 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010670 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013869 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005648 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006920 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006382 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016258 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016313 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016258 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016313 | | 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008522 | | 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005613 | | 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005223 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012853 | | 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005576 | | 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006929 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008865 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012958 | | 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006154 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008865 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012958 | | 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0367 % Double Excitation Contribution (+/-): 0.5259 % / 1.4374 % ||T1||/||T2|| : 7.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695594 | | 3 2 | 1 1 | 17 | | -0.695594 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.031160 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.031160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2080 % Double Excitation Contribution (+/-): 0.3819 % / 1.4101 % ||T1||/||T2|| : 7.4030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.366892 | | 3 2 | 1 1 | 17 | | 0.366892 | | 4 1 | 1 2 | 9 | | 0.837135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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= 0.975360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.952332 25.914284 2 0.970899 26.419514 3 0.975356 26.540774 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.338097043142142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3066 % Double Excitation Contribution (+/-): 0.4658 % / 1.2276 % ||T1||/||T2|| : 7.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.588180 | | 3 2 | 1 1 | 17 | | 0.588180 | | 4 1 | 1 2 | 9 | | -0.521498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005293 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005293 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005473 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006911 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006200 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007084 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007299 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006871 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011555 | | 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005775 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008975 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006499 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005847 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006200 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007084 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005473 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006911 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007219 | | 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010333 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006084 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008078 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005389 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006484 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005940 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007299 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008975 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006871 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011555 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006499 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005847 | | 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005775 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006084 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008078 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005940 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005389 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006484 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007219 | | 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010333 | | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019493 | | 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009555 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005485 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013171 | | 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009376 | | 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005768 | | 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008541 | | 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005790 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005324 | | 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005461 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014675 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011107 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007227 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012909 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008230 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009435 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006382 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007241 | | 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005772 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009153 | | 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006884 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018737 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025528 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009637 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008685 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009931 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011429 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008046 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009789 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006090 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007103 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017699 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.022027 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008363 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011080 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010670 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013869 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005648 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006920 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009153 | | 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006884 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005324 | | 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005461 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012909 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009435 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007241 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008230 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018737 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025528 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009637 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008685 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014675 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011107 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007227 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009931 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011429 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008046 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009789 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006090 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007103 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017699 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.022027 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008363 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011080 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010670 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013869 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005648 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006920 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006382 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016258 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016313 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016258 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016313 | | 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008522 | | 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005613 | | 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005222 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012852 | | 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005576 | | 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006928 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008865 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012956 | | 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006153 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008865 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012956 | | 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0367 % Double Excitation Contribution (+/-): 0.5259 % / 1.4374 % ||T1||/||T2|| : 7.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695594 | | 3 2 | 1 1 | 17 | | -0.695594 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.031160 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.031160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2080 % Double Excitation Contribution (+/-): 0.3819 % / 1.4100 % ||T1||/||T2|| : 7.4030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.366860 | | 3 2 | 1 1 | 17 | | 0.366860 | | 4 1 | 1 2 | 9 | | 0.837163 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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= 0.970899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.952320 25.913953 2 0.970908 26.419750 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.342544585257514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3066 % Double Excitation Contribution (+/-): 0.4658 % / 1.2276 % ||T1||/||T2|| : 7.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.588180 | | 3 2 | 1 1 | 17 | | 0.588180 | | 4 1 | 1 2 | 9 | | -0.521498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005293 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005293 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005473 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006911 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006200 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007084 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007299 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006871 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011555 | | 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005775 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008975 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006499 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005847 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006200 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007084 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005473 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006911 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007219 | | 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010333 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006084 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008078 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005389 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006484 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005940 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007299 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008975 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006871 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011555 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006499 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005847 | | 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005775 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006084 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008078 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005940 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005389 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006484 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007219 | | 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010333 | | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019493 | | 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009555 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005485 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013171 | | 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009376 | | 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005768 | | 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008541 | | 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005790 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005324 | | 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005461 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014675 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011107 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007227 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012909 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008230 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009435 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006382 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007241 | | 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005772 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009153 | | 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006884 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018737 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025528 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009637 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008685 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009931 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011429 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008046 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009789 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006090 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007103 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017699 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.022027 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008363 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011080 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010670 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013869 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005648 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006920 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009153 | | 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006884 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005324 | | 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005461 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012909 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009435 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007241 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008230 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018737 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025528 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009637 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008685 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014675 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011107 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007227 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009931 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011429 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008046 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009789 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006090 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007103 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017699 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.022027 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008363 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011080 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010670 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013869 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005648 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006920 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006382 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016258 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016313 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016258 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016313 | | 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008522 | | 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005613 | | 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005222 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012852 | | 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005576 | | 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006928 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008865 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012956 | | 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006153 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008865 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012956 | | 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0380 % Double Excitation Contribution (+/-): 0.5255 % / 1.4366 % ||T1||/||T2|| : 7.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695599 | | 3 2 | 1 1 | 17 | | -0.695599 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.031142 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.031142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.952320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.952338 25.914434 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.361114609508348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3102 % Double Excitation Contribution (+/-): 0.4646 % / 1.2252 % ||T1||/||T2|| : 7.6275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.588203 | | 3 2 | 1 1 | 17 | | 0.588203 | | 4 1 | 1 2 | 9 | | -0.521485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005289 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005289 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005467 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006910 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006195 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007082 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007291 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006866 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011549 | | 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005774 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008961 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006493 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005843 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006195 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007082 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005467 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006910 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007212 | | 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010326 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006072 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008066 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005383 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006478 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005931 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007291 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008961 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006866 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011549 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006493 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005843 | | 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005774 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006072 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008066 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005931 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005383 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006478 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007212 | | 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010326 | | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019469 | | 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009552 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005476 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013158 | | 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009369 | | 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005766 | | 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008538 | | 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005789 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005318 | | 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005459 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014647 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011097 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007222 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012884 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008221 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009427 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006375 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007236 | | 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005768 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009142 | | 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006881 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018696 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025479 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009616 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008668 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009920 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011418 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008040 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009784 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006087 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007100 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017663 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.021988 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008350 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011066 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010661 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013859 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005646 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006919 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009142 | | 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006881 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005318 | | 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005459 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012884 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009427 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007236 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008221 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018696 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025479 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009616 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008668 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014647 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011097 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007222 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009920 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011418 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008040 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009784 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006087 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007100 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017663 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.021988 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008350 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011066 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010661 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013859 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005646 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006919 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006375 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016236 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016302 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016236 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016302 | | 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008516 | | 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005610 | | 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005221 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012844 | | 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005572 | | 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006928 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008858 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012950 | | 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006152 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008858 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012950 | | 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 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: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.681839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5558894803 15.1265222261 2 0.6060138161 16.4904747859 3 0.6808138755 18.5258879426 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.757563082493249 @@ 5 2 -105.707438746689178 @@ 5 3 -105.632638687237474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9242 % Double Excitation Contribution : 5.0758 % ||T1||/||T2|| : 4.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.922366 | | 5 1 | 1 2 | 29 | | -0.289362 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053986 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.074250 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0485 % Double Excitation Contribution : 5.9515 % ||T1||/||T2|| : 3.9752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.268524 | | 1 5 | 2 1 | 90 | | -0.371593 | | 5 1 | 1 2 | 29 | | 0.847361 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097733 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082130 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.049683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9517 % Double Excitation Contribution : 5.0483 % ||T1||/||T2|| : 4.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.897708 | | 5 1 | 1 2 | 29 | | 0.337307 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.046473 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.046473 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.093427 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.047233 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.071469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044937 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= 0.680814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555889 15.126516 2 0.606013 16.490459 3 0.680813 18.525870 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 -105.632639342210439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9242 % Double Excitation Contribution : 5.0758 % ||T1||/||T2|| : 4.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.922367 | | 5 1 | 1 2 | 29 | | -0.289361 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053986 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.074250 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0485 % Double Excitation Contribution : 5.9515 % ||T1||/||T2|| : 3.9752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.268522 | | 1 5 | 2 1 | 90 | | -0.371595 | | 5 1 | 1 2 | 29 | | 0.847362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097733 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082130 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.049683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9517 % Double Excitation Contribution : 5.0483 % ||T1||/||T2|| : 4.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.897708 | | 5 1 | 1 2 | 29 | | 0.337308 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.046473 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.046473 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.093427 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.047233 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.071469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044937 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= 0.606013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555896 15.126710 2 0.606034 16.491011 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -105.707419059304172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9475 % Double Excitation Contribution : 5.0525 % ||T1||/||T2|| : 4.3350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.922482 | | 5 1 | 1 2 | 29 | | -0.289407 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053827 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.074069 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0827 % Double Excitation Contribution : 5.9173 % ||T1||/||T2|| : 3.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.268485 | | 1 5 | 2 1 | 90 | | -0.371647 | | 5 1 | 1 2 | 29 | | 0.847554 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097303 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081726 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.049487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048651 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555901 15.126849 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.757551066338706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9626 % Double Excitation Contribution : 5.0374 % ||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 | 1 1 | 89 | | 0.922556 | | 5 1 | 1 2 | 29 | | -0.289436 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053720 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.073952 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194898 Printed all double excitations greater than 0.044888 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.672129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5136743377 13.9777897617 2 0.6016814833 16.3725860133 3 0.6713091533 18.2672512944 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.799778225079294 @@ 5 2 -105.711771079499869 @@ 5 3 -105.642143409460516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.1687 % / 0.6614 % ||T1||/||T2|| : 10.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.886895 | | 5 1 | 1 2 | 29 | | -0.416498 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004418 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009935 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007778 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003900 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009160 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006551 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005310 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008465 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007492 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003689 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009031 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005800 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008536 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004195 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008145 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004894 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004401 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008145 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004894 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004401 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004213 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004012 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007394 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004674 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010298 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017836 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006603 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009742 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005278 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005568 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010762 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004012 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005568 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010762 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007394 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010298 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017836 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004674 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006603 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009742 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005278 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004917 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011353 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006635 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011353 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006635 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017649 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014532 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011982 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012196 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006533 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007776 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003960 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007538 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.016002 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014220 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.008030 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007107 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008948 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006717 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006497 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011934 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005773 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004468 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006461 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009332 | | 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004089 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004975 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008125 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005279 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003703 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005040 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008769 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009361 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007828 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004599 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006473 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004697 | | 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004005 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010004 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004179 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005040 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006461 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009332 | | 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004089 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004468 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008125 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005279 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003703 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004975 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008769 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009361 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007828 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004599 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005040 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006473 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004697 | | 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004005 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010004 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004179 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005040 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004179 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.003644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2847 % Double Excitation Contribution (+/-): 0.3559 % / 1.3593 % ||T1||/||T2|| : 7.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.394135 | | 1 5 | 2 1 | 90 | | -0.433162 | | 5 1 | 1 2 | 29 | | 0.790311 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044198 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.031136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4787 % Double Excitation Contribution (+/-): 0.3087 % / 1.2125 % ||T1||/||T2|| : 8.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.887047 | | 5 1 | 1 2 | 29 | | 0.386871 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.045140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024668 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= 0.671309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513673 13.977760 2 0.601679 16.372528 3 0.671307 18.267204 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -105.642145151306366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.1687 % / 0.6614 % ||T1||/||T2|| : 10.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.886894 | | 5 1 | 1 2 | 29 | | -0.416499 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004418 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009935 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007778 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003900 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009160 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006551 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005310 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008465 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007492 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003689 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009031 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005800 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008536 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004195 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008145 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004894 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004401 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008145 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004894 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004401 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004213 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004012 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007394 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004674 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010298 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017836 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006603 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009742 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005278 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005568 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010762 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004012 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005568 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010762 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007394 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010298 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017836 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004674 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006603 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009742 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005278 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004917 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011353 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006634 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011353 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006634 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017649 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014532 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011982 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012196 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006533 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007776 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003960 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007538 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.016002 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014220 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.008030 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007107 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008948 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006717 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006497 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011934 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005773 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004468 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006461 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009332 | | 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004089 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004975 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008125 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005279 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003703 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005040 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008769 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009361 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007828 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004599 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006473 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004697 | | 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004005 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010004 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004179 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005040 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006461 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009332 | | 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004089 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004468 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008125 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005279 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003703 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004975 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008769 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009361 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007828 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004599 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005040 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006473 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004697 | | 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004005 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010004 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004179 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005040 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004179 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.003644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2847 % Double Excitation Contribution (+/-): 0.3560 % / 1.3593 % ||T1||/||T2|| : 7.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.394137 | | 1 5 | 2 1 | 90 | | -0.433157 | | 5 1 | 1 2 | 29 | | 0.790313 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044198 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.031136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4787 % Double Excitation Contribution (+/-): 0.3087 % / 1.2125 % ||T1||/||T2|| : 8.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.887049 | | 5 1 | 1 2 | 29 | | 0.386867 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.045140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024668 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= 0.601679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513643 13.976933 2 0.601674 16.372392 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -105.711778211990435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1728 % Double Excitation Contribution (+/-): 0.1680 % / 0.6592 % ||T1||/||T2|| : 10.9493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.886856 | | 5 1 | 1 2 | 29 | | -0.416631 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004399 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009890 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007759 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003894 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009148 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006545 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005295 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008454 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007487 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003687 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.008988 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005791 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008530 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004194 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008119 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004888 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004395 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008119 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004888 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004395 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004215 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004009 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007389 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004672 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010281 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017810 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006598 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009736 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005278 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005554 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010736 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004009 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005554 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010736 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007389 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010281 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017810 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004672 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006598 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009736 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005278 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004215 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004918 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011319 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006627 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011319 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006627 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017578 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014500 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011965 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012185 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006529 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007774 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003958 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007536 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.015940 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014206 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.007999 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007085 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008929 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006705 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006484 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011918 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005766 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004465 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006448 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009321 | | 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004088 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004971 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008097 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005273 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003699 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005030 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008746 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009349 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007803 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004593 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006459 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004691 | | 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004003 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.009971 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004169 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005030 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006448 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009321 | | 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004088 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004465 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008097 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005273 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003699 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004971 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008746 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009349 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007803 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004593 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005030 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006459 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004691 | | 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004003 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.009971 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004169 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005030 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004169 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.003638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.3540 % / 1.3517 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.394261 | | 1 5 | 2 1 | 90 | | -0.433161 | | 5 1 | 1 2 | 29 | | 0.790311 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.043960 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.031024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513607 13.975961 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.799845422554213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1768 % Double Excitation Contribution (+/-): 0.1672 % / 0.6559 % ||T1||/||T2|| : 10.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.886859 | | 5 1 | 1 2 | 29 | | -0.416675 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004390 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009811 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007729 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003884 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009130 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006537 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005286 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008444 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007484 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003686 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.008904 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005779 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008519 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004192 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008082 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004879 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004388 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008082 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004879 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004388 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004211 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004005 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007384 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004670 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010260 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017775 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006593 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009728 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005277 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005533 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010699 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004005 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005533 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010699 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007384 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010260 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017775 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004670 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006593 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009728 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005277 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004211 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004913 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011277 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006621 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011277 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006621 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017452 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014456 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011939 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012174 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006535 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007773 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003963 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007535 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.015820 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014186 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.007936 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007048 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008907 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006690 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006472 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011913 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005766 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004462 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006427 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009300 | | 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004082 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004963 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008057 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005263 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003693 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005020 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008706 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009325 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007757 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004581 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006451 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004687 | | 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004000 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.009926 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004160 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005020 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006427 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009300 | | 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004082 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004462 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008057 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005263 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003693 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004963 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008706 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009325 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007757 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004581 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005020 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006451 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004687 | | 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004000 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.009926 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004160 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005020 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004160 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.003629 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.956854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5471607603 14.8890016730 2 0.6236447334 16.9702364512 3 0.9539486006 25.9582618879 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.766291802477056 @@ 6 2 -105.689807829366529 @@ 6 3 -105.359503962156509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2574 % Double Excitation Contribution : 4.7426 % ||T1||/||T2|| : 4.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.942501 | | 6 1 | 1 2 | 17 | | 0.235247 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.044044 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044636 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058580 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046524 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.081079 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5077 % Double Excitation Contribution : 5.4923 % ||T1||/||T2|| : 4.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.236828 | | 6 1 | 1 2 | 17 | | 0.908753 | | 6 1 | 2 2 | 18 | | -0.235961 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051272 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047694 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060715 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.092536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4219 % Double Excitation Contribution : 5.5781 % ||T1||/||T2|| : 4.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.226528 | | 6 1 | 2 2 | 18 | | 0.917224 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.063069 | | 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.065369 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.058544 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.095114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047236 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= 0.953949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547159 14.888944 2 0.623643 16.970177 3 0.953949 25.958270 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 -105.359503662653410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2574 % Double Excitation Contribution : 4.7426 % ||T1||/||T2|| : 4.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.942501 | | 6 1 | 1 2 | 17 | | 0.235247 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.044044 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044636 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058580 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046524 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.081079 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5077 % Double Excitation Contribution : 5.4923 % ||T1||/||T2|| : 4.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.236829 | | 6 1 | 1 2 | 17 | | 0.908753 | | 6 1 | 2 2 | 18 | | -0.235963 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051272 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047694 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060715 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.092536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4219 % Double Excitation Contribution : 5.5781 % ||T1||/||T2|| : 4.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.226523 | | 6 1 | 2 2 | 18 | | 0.917225 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.063069 | | 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.065369 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.058544 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.095113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047236 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= 0.623643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547065 14.886386 2 0.623679 16.971175 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.689773347588570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.943018 | | 6 1 | 1 2 | 17 | | 0.235396 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.043668 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044240 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057701 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045999 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.079331 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.064830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6500 % Double Excitation Contribution : 5.3500 % ||T1||/||T2|| : 4.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.236989 | | 6 1 | 1 2 | 17 | | 0.909448 | | 6 1 | 2 2 | 18 | | -0.236102 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.050847 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047275 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.059014 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046260 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547049 14.885955 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.766403771722835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3807 % Double Excitation Contribution : 4.6193 % ||T1||/||T2|| : 4.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.943119 | | 6 1 | 1 2 | 17 | | 0.235423 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.043589 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044158 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057535 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045889 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.078992 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.064602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042985 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.921641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5398436782 14.6898937398 2 0.5973960321 16.2559729544 3 0.9186290969 24.9971693031 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.773608884606219 @@ 6 2 -105.716056530690707 @@ 6 3 -105.394823465835259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.1988 % / 0.9627 % ||T1||/||T2|| : 9.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.908549 | | 6 1 | 1 2 | 17 | | 0.374798 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040549 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.3201 % / 1.2228 % ||T1||/||T2|| : 7.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.386191 | | 6 1 | 1 2 | 17 | | 0.851218 | | 6 1 | 2 2 | 18 | | -0.317775 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.026482 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029645 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1753 % Double Excitation Contribution (+/-): 0.3472 % / 1.4775 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.321891 | | 6 1 | 2 2 | 18 | | 0.910774 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 | | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030679 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.045746 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.029017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 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= 0.918629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539837 14.689723 2 0.597389 16.255776 3 0.918624 24.997019 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 -105.394829002561551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.1988 % / 0.9627 % ||T1||/||T2|| : 9.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.908546 | | 6 1 | 1 2 | 17 | | 0.374806 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040549 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.3201 % / 1.2228 % ||T1||/||T2|| : 7.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.386186 | | 6 1 | 1 2 | 17 | | 0.851224 | | 6 1 | 2 2 | 18 | | -0.317766 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.026482 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029646 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1754 % Double Excitation Contribution (+/-): 0.3472 % / 1.4775 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.321875 | | 6 1 | 2 2 | 18 | | 0.910779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 | | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030679 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.045745 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.029016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 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= 0.597389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539667 14.685077 2 0.597408 16.256292 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.716044790381858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8642 % Double Excitation Contribution (+/-): 0.1940 % / 0.9418 % ||T1||/||T2|| : 9.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.908319 | | 6 1 | 1 2 | 17 | | 0.375656 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.039667 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.027868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.3126 % / 1.1928 % ||T1||/||T2|| : 8.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.385938 | | 6 1 | 1 2 | 17 | | 0.851571 | | 6 1 | 2 2 | 18 | | -0.317720 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.026152 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.028901 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024539 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539641 14.684378 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.773811568681509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8677 % Double Excitation Contribution (+/-): 0.1933 % / 0.9390 % ||T1||/||T2|| : 9.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.908334 | | 6 1 | 1 2 | 17 | | 0.375678 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.039560 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.027802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021282 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.956854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5471607603 14.8890016727 2 0.6236447334 16.9702364512 3 0.9539486006 25.9582618881 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.766291802486990 @@ 7 2 -105.689807829365918 @@ 7 3 -105.359503962148708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2574 % Double Excitation Contribution : 4.7426 % ||T1||/||T2|| : 4.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.942501 | | 7 1 | 1 2 | 17 | | 0.235247 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044636 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058580 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.044044 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046524 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.081079 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5077 % Double Excitation Contribution : 5.4923 % ||T1||/||T2|| : 4.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.236828 | | 7 1 | 1 2 | 17 | | 0.908753 | | 7 1 | 2 2 | 18 | | -0.235961 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047694 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051272 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060715 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.092536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4219 % Double Excitation Contribution : 5.5781 % ||T1||/||T2|| : 4.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.226528 | | 7 1 | 2 2 | 18 | | 0.917224 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.065369 | | 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.063069 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.058544 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.095114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047236 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= 0.953949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547159 14.888944 2 0.623643 16.970177 3 0.953949 25.958270 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 -105.359503662645594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2574 % Double Excitation Contribution : 4.7426 % ||T1||/||T2|| : 4.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.942501 | | 7 1 | 1 2 | 17 | | 0.235247 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044636 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058580 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.044044 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046524 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.081079 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5077 % Double Excitation Contribution : 5.4923 % ||T1||/||T2|| : 4.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.236829 | | 7 1 | 1 2 | 17 | | 0.908753 | | 7 1 | 2 2 | 18 | | -0.235963 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047694 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051272 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060715 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.092536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4219 % Double Excitation Contribution : 5.5781 % ||T1||/||T2|| : 4.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.226523 | | 7 1 | 2 2 | 18 | | 0.917225 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.065369 | | 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.063069 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.058544 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.095113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047236 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= 0.623643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547065 14.886386 2 0.623679 16.971175 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.689773347587845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.943018 | | 7 1 | 1 2 | 17 | | 0.235396 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044240 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057701 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.043668 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045999 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.079331 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.064830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6500 % Double Excitation Contribution : 5.3500 % ||T1||/||T2|| : 4.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.236989 | | 7 1 | 1 2 | 17 | | 0.909448 | | 7 1 | 2 2 | 18 | | -0.236102 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047275 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.050847 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.059014 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046260 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547049 14.885955 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.766403771727525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3807 % Double Excitation Contribution : 4.6193 % ||T1||/||T2|| : 4.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.943119 | | 7 1 | 1 2 | 17 | | 0.235423 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044158 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057535 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.043589 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045889 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.078992 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.064602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042985 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.921641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5398436782 14.6898937398 2 0.5973960321 16.2559729544 3 0.9186290969 24.9971693032 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.773608884608578 @@ 7 2 -105.716056530693265 @@ 7 3 -105.394823465832090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.1988 % / 0.9627 % ||T1||/||T2|| : 9.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.908549 | | 7 1 | 1 2 | 17 | | 0.374798 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040549 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.3201 % / 1.2228 % ||T1||/||T2|| : 7.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.386191 | | 7 1 | 1 2 | 17 | | 0.851218 | | 7 1 | 2 2 | 18 | | -0.317775 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.026482 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.029645 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1753 % Double Excitation Contribution (+/-): 0.3472 % / 1.4775 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.321891 | | 7 1 | 2 2 | 18 | | 0.910774 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 | | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030679 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.045746 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.029017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 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= 0.918629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539837 14.689723 2 0.597389 16.255776 3 0.918624 24.997019 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 -105.394829002558481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.1988 % / 0.9627 % ||T1||/||T2|| : 9.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.908546 | | 7 1 | 1 2 | 17 | | 0.374806 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040549 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.3201 % / 1.2228 % ||T1||/||T2|| : 7.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.386186 | | 7 1 | 1 2 | 17 | | 0.851224 | | 7 1 | 2 2 | 18 | | -0.317766 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.026482 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.029646 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1754 % Double Excitation Contribution (+/-): 0.3472 % / 1.4775 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.321875 | | 7 1 | 2 2 | 18 | | 0.910779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 | | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030679 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.045745 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.029016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 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= 0.597389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539667 14.685077 2 0.597408 16.256292 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.716044790382398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8642 % Double Excitation Contribution (+/-): 0.1940 % / 0.9418 % ||T1||/||T2|| : 9.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.908319 | | 7 1 | 1 2 | 17 | | 0.375656 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.039667 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.027868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.3126 % / 1.1928 % ||T1||/||T2|| : 8.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.385938 | | 7 1 | 1 2 | 17 | | 0.851571 | | 7 1 | 2 2 | 18 | | -0.317720 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.026152 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.028901 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024539 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539641 14.684378 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.773811568682177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8677 % Double Excitation Contribution (+/-): 0.1933 % / 0.9390 % ||T1||/||T2|| : 9.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.908334 | | 7 1 | 1 2 | 17 | | 0.375678 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.039560 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.027802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021282 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.996959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9491716429 25.8282742573 2 0.9913264922 26.9753660570 3 0.9944370391 27.0600083442 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.364280919827905 @@ 8 2 -105.322126070561140 @@ 8 3 -105.319015523647522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9471 % Double Excitation Contribution : 5.0529 % ||T1||/||T2|| : 4.3348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.970034 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045833 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045833 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051849 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050314 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050314 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4859 % Double Excitation Contribution : 5.5141 % ||T1||/||T2|| : 4.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.653086 | | 6 3 | 2 1 | 34 | | -0.206190 | | 7 2 | 1 1 | 17 | | 0.653086 | | 7 2 | 2 1 | 18 | | -0.206190 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049312 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049312 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.050221 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5025 % Double Excitation Contribution : 4.4975 % ||T1||/||T2|| : 4.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.654700 | | 6 3 | 2 1 | 34 | | 0.216680 | | 7 2 | 1 1 | 17 | | 0.654700 | | 7 2 | 2 1 | 18 | | -0.216680 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.049634 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.043623 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.049634 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.043623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042415 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= 0.994437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949172 25.828275 2 0.991324 26.975306 3 0.994434 27.059927 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 -105.319018500629284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9471 % Double Excitation Contribution : 5.0529 % ||T1||/||T2|| : 4.3348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.970035 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045833 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045833 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051849 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050314 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050314 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4859 % Double Excitation Contribution : 5.5141 % ||T1||/||T2|| : 4.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.653087 | | 6 3 | 2 1 | 34 | | -0.206190 | | 7 2 | 1 1 | 17 | | 0.653087 | | 7 2 | 2 1 | 18 | | -0.206190 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049313 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049313 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.050221 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5025 % Double Excitation Contribution : 4.4975 % ||T1||/||T2|| : 4.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.654700 | | 6 3 | 2 1 | 34 | | 0.216680 | | 7 2 | 1 1 | 17 | | 0.654700 | | 7 2 | 2 1 | 18 | | -0.216680 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.049634 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.043623 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.049634 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.043623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042415 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= 0.991324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949172 25.828275 2 0.991322 26.975233 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.322130954012380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9471 % Double Excitation Contribution : 5.0529 % ||T1||/||T2|| : 4.3348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.970036 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045833 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045833 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051849 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050314 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050314 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4859 % Double Excitation Contribution : 5.5141 % ||T1||/||T2|| : 4.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.653087 | | 6 3 | 2 1 | 34 | | -0.206191 | | 7 2 | 1 1 | 17 | | 0.653087 | | 7 2 | 2 1 | 18 | | -0.206191 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049313 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049313 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.050221 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046964 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949182 25.828555 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -105.364270610312900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9655 % Double Excitation Contribution : 5.0345 % ||T1||/||T2|| : 4.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.970134 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045794 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045794 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051761 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050013 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050013 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044876 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.994850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9309387856 25.3321329720 2 0.9838718752 26.7725156106 3 0.9915769141 26.9821803828 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.382513777131706 @@ 8 2 -105.329580687528633 @@ 8 3 -105.321875648687353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7701 % Double Excitation Contribution (+/-): 0.1805 % / 1.0495 % ||T1||/||T2|| : 8.9613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.930210 | | 6 3 | 1 1 | 33 | | -0.210913 | | 7 2 | 1 1 | 17 | | -0.210913 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022202 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022202 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.3651 % / 1.1312 % ||T1||/||T2|| : 8.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.331649 | | 6 3 | 1 1 | 33 | | 0.618344 | | 6 3 | 2 1 | 34 | | -0.227981 | | 7 2 | 1 1 | 17 | | 0.618344 | | 7 2 | 2 1 | 18 | | -0.227981 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.005151 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005670 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007788 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007788 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.007188 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.005670 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010041 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006489 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007068 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005351 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.008770 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007842 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006016 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.015437 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005128 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005646 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007157 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.007658 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010539 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005770 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.007868 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007931 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.014356 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010997 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005196 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006448 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005694 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.006527 | | 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | 0.005462 | | 5 7 2 5 | 14 2 1 1 | 46 67 | (-) 11734 | -0.005450 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005351 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.007868 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007931 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.015437 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.005128 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005646 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007157 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.007658 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.008770 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007842 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010539 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005770 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006016 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006448 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005694 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.010997 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.005196 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.014356 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.006527 | | 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | 0.005462 | | 5 6 3 5 | 6 2 1 1 | 46 67 | (-) 18457 | -0.005450 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005075 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005149 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006957 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004917 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013724 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009954 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006606 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018828 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.023311 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007717 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010467 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010181 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.013117 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007922 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009119 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.020310 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.009889 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013992 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005639 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008056 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004960 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007510 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015585 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011526 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005075 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.005149 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007068 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006606 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015585 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011526 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006957 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018828 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.023311 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007717 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010467 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.010181 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.013117 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007922 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009119 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004917 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.020310 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.009889 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013992 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005639 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.008056 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004960 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007510 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010041 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013724 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006489 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009954 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.011885 | | 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.006361 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006966 | | 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.005181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.004893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0865 % Double Excitation Contribution (+/-): 0.4435 % / 1.4700 % ||T1||/||T2|| : 7.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.662206 | | 6 3 | 2 1 | 34 | | 0.223139 | | 7 2 | 1 1 | 17 | | 0.662206 | | 7 2 | 2 1 | 18 | | -0.223139 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027790 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027666 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= 0.991577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.930935 25.332022 2 0.983864 26.772299 3 0.991569 26.981951 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.321884061308012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7701 % Double Excitation Contribution (+/-): 0.1805 % / 1.0495 % ||T1||/||T2|| : 8.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.930200 | | 6 3 | 1 1 | 33 | | -0.210930 | | 7 2 | 1 1 | 17 | | -0.210930 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022201 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022201 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.3651 % / 1.1312 % ||T1||/||T2|| : 8.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.331676 | | 6 3 | 1 1 | 33 | | 0.618338 | | 6 3 | 2 1 | 34 | | -0.227978 | | 7 2 | 1 1 | 17 | | 0.618338 | | 7 2 | 2 1 | 18 | | -0.227978 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.005151 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005671 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007789 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007789 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.007188 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.005671 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010041 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006489 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007068 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005351 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.008770 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007842 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006017 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.015437 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005128 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005646 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007157 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.007659 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010539 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005770 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.007868 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007931 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.014356 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010997 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005196 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006448 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005694 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.006528 | | 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | 0.005463 | | 5 7 2 5 | 14 2 1 1 | 46 67 | (-) 11734 | -0.005451 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005351 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.007868 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007931 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.015437 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.005128 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005646 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007157 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.007659 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.008770 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007842 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010539 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005770 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006017 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006448 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005694 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.010997 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.005196 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.014356 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.006528 | | 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | 0.005463 | | 5 6 3 5 | 6 2 1 1 | 46 67 | (-) 18457 | -0.005451 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005075 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005149 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006957 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004917 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013724 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009954 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006606 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018828 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.023311 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007717 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010467 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010181 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.013117 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007922 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009119 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.020310 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.009889 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013992 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005639 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008055 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004960 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007510 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015585 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011526 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005075 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.005149 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007068 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006606 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015585 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011526 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006957 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018828 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.023311 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007717 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010467 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.010181 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.013117 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007922 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009119 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004917 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.020310 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.009889 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013992 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005639 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.008055 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004960 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007510 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010041 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013724 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006489 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009954 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.011886 | | 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.006361 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006966 | | 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.005182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.004893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0865 % Double Excitation Contribution (+/-): 0.4435 % / 1.4700 % ||T1||/||T2|| : 7.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.662206 | | 6 3 | 2 1 | 34 | | 0.223139 | | 7 2 | 1 1 | 17 | | 0.662206 | | 7 2 | 2 1 | 18 | | -0.223139 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027790 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027666 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= 0.983864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.930926 25.331778 2 0.983871 26.772481 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 -105.329581950033429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7701 % Double Excitation Contribution (+/-): 0.1804 % / 1.0495 % ||T1||/||T2|| : 8.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.930203 | | 6 3 | 1 1 | 33 | | -0.210926 | | 7 2 | 1 1 | 17 | | -0.210926 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022202 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022202 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5050 % Double Excitation Contribution (+/-): 0.3647 % / 1.1303 % ||T1||/||T2|| : 8.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.331671 | | 6 3 | 1 1 | 33 | | 0.618348 | | 6 3 | 2 1 | 34 | | -0.227969 | | 7 2 | 1 1 | 17 | | 0.618348 | | 7 2 | 2 1 | 18 | | -0.227969 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.005150 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005669 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007787 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007787 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.007181 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.005669 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010032 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006486 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007065 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005349 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.008768 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007841 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006016 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.015435 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005128 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005644 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007156 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.007656 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010536 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005769 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.007866 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007929 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.014343 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010992 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005196 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006446 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005693 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.006525 | | 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | 0.005462 | | 5 7 2 5 | 14 2 1 1 | 46 67 | (-) 11734 | -0.005446 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005349 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.007866 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007929 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.015435 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.005128 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005644 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007156 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.007656 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.008768 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007841 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010536 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005769 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006016 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006446 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005693 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.010992 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.005196 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.014343 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.006525 | | 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | 0.005462 | | 5 6 3 5 | 6 2 1 1 | 46 67 | (-) 18457 | -0.005446 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005073 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005148 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006955 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004917 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013713 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009950 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006604 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018809 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.023292 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007709 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010459 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010176 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.013111 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007919 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009117 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.020297 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.009883 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013987 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005638 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008055 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004959 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007510 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015573 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011522 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005073 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.005148 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007065 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006604 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015573 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011522 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006955 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018809 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.023292 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007709 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010459 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.010176 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.013111 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007919 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009117 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004917 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.020297 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.009883 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013987 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005638 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.008055 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004959 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007510 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010032 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013713 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006486 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009950 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.011881 | | 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.006360 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006962 | | 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.005180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.004891 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.930926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.930933 25.331969 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -105.382519796589676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7754 % Double Excitation Contribution (+/-): 0.1798 % / 1.0448 % ||T1||/||T2|| : 8.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.930212 | | 6 3 | 1 1 | 33 | | -0.210958 | | 7 2 | 1 1 | 17 | | -0.210958 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022170 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022170 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022132 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.9626990870 Total MP2 energy: -106.2945992076 Total CC2 energy: -106.2955948072 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5881736 | 16.00502 | 129089.189 | 96.91 | | ^1Ag | 2 | 0.6092038 | 16.57728 | 133704.773 | 96.15 | | ^1Ag | 3 | 0.7100636 | 19.32181 | 155840.946 | 95.58 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5226298 | 14.22148 | 114703.989 | 99.38 | | ^3Ag | 2 | 0.5935807 | 16.15215 | 130275.894 | 98.65 | | ^3Ag | 3 | 0.6975056 | 18.98009 | 153084.778 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5868007 | 15.96766 | 128787.862 | 95.93 | | ^1B3u | 2 | 0.6139008 | 16.70509 | 134735.656 | 96.87 | | ^1B3u | 3 | 0.9573421 | 26.05060 | 210112.297 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5422456 | 14.75525 | 119009.153 | 99.29 | | ^3B3u | 2 | 0.5902823 | 16.06240 | 129551.998 | 98.76 | | ^3B3u | 3 | 0.8912518 | 24.25219 | 195607.156 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5868007 | 15.96766 | 128787.862 | 95.93 | | ^1B2u | 2 | 0.6139008 | 16.70509 | 134735.656 | 96.87 | | ^1B2u | 3 | 0.9573421 | 26.05060 | 210112.297 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5422456 | 14.75525 | 119009.153 | 99.29 | | ^3B2u | 2 | 0.5902823 | 16.06240 | 129551.998 | 98.76 | | ^3B2u | 3 | 0.8912518 | 24.25219 | 195607.156 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9675049 | 26.32715 | 212342.781 | 96.39 | | ^1B1g | 2 | 0.9733364 | 26.48583 | 213622.645 | 96.37 | | ^1B1g | 3 | 0.9879898 | 26.88457 | 216838.685 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9557372 | 26.00693 | 209760.071 | 98.85 | | ^3B1g | 2 | 0.9742987 | 26.51202 | 213833.844 | 98.65 | | ^3B1g | 3 | 0.9816516 | 26.71210 | 215447.624 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5577194 | 15.17632 | 122405.250 | 96.70 | | ^1B1u | 2 | 0.6049027 | 16.46024 | 132760.800 | 95.65 | | ^1B1u | 3 | 0.6798334 | 18.49921 | 149206.183 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5136597 | 13.97739 | 112735.270 | 99.41 | | ^3B1u | 2 | 0.6005010 | 16.34046 | 131794.727 | 98.70 | | ^3B1u | 3 | 0.6699867 | 18.23127 | 147045.089 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5483695 | 14.92189 | 120353.200 | 96.90 | | ^1B2g | 2 | 0.6239951 | 16.97977 | 136951.100 | 96.17 | | ^1B2g | 3 | 0.9565163 | 26.02813 | 209931.065 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5408536 | 14.71737 | 118703.638 | 99.22 | | ^3B2g | 2 | 0.5981263 | 16.27584 | 131273.549 | 98.88 | | ^3B2g | 3 | 0.9215980 | 25.07796 | 202267.370 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5483695 | 14.92189 | 120353.200 | 96.90 | | ^1B3g | 2 | 0.6239951 | 16.97977 | 136951.100 | 96.17 | | ^1B3g | 3 | 0.9565163 | 26.02813 | 209931.065 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5408536 | 14.71737 | 118703.638 | 99.22 | | ^3B3g | 2 | 0.5981263 | 16.27584 | 131273.549 | 98.88 | | ^3B3g | 3 | 0.9215980 | 25.07796 | 202267.370 | 98.84 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9549366 | 25.98515 | 209584.362 | 97.33 | | ^1Au | 2 | 0.9953819 | 27.08572 | 218461.067 | 96.57 | | ^1Au | 3 | 0.9959533 | 27.10127 | 218586.491 | 96.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9351985 | 25.44805 | 205252.345 | 99.29 | | ^3Au | 2 | 0.9862410 | 26.83698 | 216454.880 | 98.93 | | ^3Au | 3 | 0.9966274 | 27.11961 | 218734.422 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.7074211813 2 ^1Ag -105.6863910322 3 ^1Ag -105.5855312051 1 ^3Ag -105.7729649755 2 ^3Ag -105.7020141520 3 ^3Ag -105.5980892293 1 ^1B3u -105.7087941253 2 ^1B3u -105.6816939822 3 ^1B3u -105.3382527339 1 ^3B3u -105.7533492008 2 ^3B3u -105.7053124642 3 ^3B3u -105.4043430201 1 ^1B2u -105.7087941253 2 ^1B2u -105.6816939821 3 ^1B2u -105.3382527338 1 ^3B2u -105.7533492008 2 ^3B2u -105.7053124641 3 ^3B2u -105.4043430201 1 ^1B1g -105.3280898990 2 ^1B1g -105.3222584088 3 ^1B1g -105.3076050519 1 ^3B1g -105.3398575927 2 ^3B1g -105.3212961162 3 ^3B1g -105.3139431936 1 ^1B1u -105.7378754456 2 ^1B1u -105.6906920889 3 ^1B1u -105.6157614091 1 ^3B1u -105.7819351173 2 ^3B1u -105.6950938398 3 ^3B1u -105.6256080765 1 ^1B2g -105.7472252764 2 ^1B2g -105.6715996744 3 ^1B2g -105.3390784866 1 ^3B2g -105.7547412325 2 ^3B2g -105.6974685030 3 ^3B2g -105.3739968483 1 ^1B3g -105.7472252764 2 ^1B3g -105.6715996745 3 ^1B3g -105.3390784866 1 ^3B3g -105.7547412325 2 ^3B3g -105.6974685029 3 ^3B3g -105.3739968483 1 ^1Au -105.3406581818 2 ^1Au -105.3002129355 3 ^1Au -105.2996414618 1 ^3Au -105.3603963034 2 ^3Au -105.3093537980 3 ^3Au -105.2989674419 Total SCF energy: -105.9626990870 Total RSTAR energy: -106.2955948072 Total CCSD energy: -106.3044438099 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5896854 | 16.04616 | 129420.986 | 96.38 | | ^1Ag | 2 | 0.6118507 | 16.64931 | 134285.715 | 95.75 | | ^1Ag | 3 | 0.7139390 | 19.42727 | 156691.496 | 95.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5222378 | 14.21081 | 114617.943 | 99.30 | | ^3Ag | 2 | 0.5966889 | 16.23673 | 130958.065 | 98.61 | | ^3Ag | 3 | 0.7001052 | 19.05083 | 153655.330 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5874132 | 15.98433 | 128922.301 | 95.48 | | ^1B3u | 2 | 0.6141975 | 16.71317 | 134800.778 | 96.23 | | ^1B3u | 3 | 0.9554517 | 25.99916 | 209697.405 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5409076 | 14.71884 | 118715.485 | 99.15 | | ^3B3u | 2 | 0.5911929 | 16.08718 | 129751.847 | 98.68 | | ^3B3u | 3 | 0.8898574 | 24.21425 | 195301.132 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5874132 | 15.98433 | 128922.301 | 95.48 | | ^1B2u | 2 | 0.6141975 | 16.71317 | 134800.778 | 96.23 | | ^1B2u | 3 | 0.9554517 | 25.99916 | 209697.405 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5409076 | 14.71884 | 118715.485 | 99.15 | | ^3B2u | 2 | 0.5911929 | 16.08718 | 129751.847 | 98.68 | | ^3B2u | 3 | 0.8898574 | 24.21425 | 195301.132 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9675932 | 26.32955 | 212362.162 | 95.94 | | ^1B1g | 2 | 0.9731965 | 26.48202 | 213591.931 | 95.83 | | ^1B1g | 3 | 0.9826058 | 26.73806 | 215657.034 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9544205 | 25.97110 | 209471.096 | 98.76 | | ^3B1g | 2 | 0.9742093 | 26.50958 | 213814.216 | 98.58 | | ^3B1g | 3 | 0.9775180 | 26.59962 | 214540.400 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5569621 | 15.15571 | 122239.048 | 95.83 | | ^1B1u | 2 | 0.6083509 | 16.55407 | 133517.580 | 95.34 | | ^1B1u | 3 | 0.6818391 | 18.55378 | 149646.378 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5131215 | 13.96275 | 112617.143 | 99.31 | | ^3B1u | 2 | 0.6030225 | 16.40908 | 132348.151 | 98.68 | | ^3B1u | 3 | 0.6721293 | 18.28957 | 147515.323 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5471843 | 14.88964 | 120093.079 | 96.17 | | ^1B2g | 2 | 0.6256420 | 17.02459 | 137312.552 | 95.76 | | ^1B2g | 3 | 0.9568540 | 26.03732 | 210005.187 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5391900 | 14.67211 | 118338.523 | 99.07 | | ^3B2g | 2 | 0.5987712 | 16.29339 | 131415.078 | 98.81 | | ^3B2g | 3 | 0.9216408 | 25.07912 | 202276.769 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5471843 | 14.88964 | 120093.079 | 96.17 | | ^1B3g | 2 | 0.6256420 | 17.02459 | 137312.552 | 95.76 | | ^1B3g | 3 | 0.9568540 | 26.03732 | 210005.187 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5391900 | 14.67211 | 118338.523 | 99.07 | | ^3B3g | 2 | 0.5987712 | 16.29339 | 131415.078 | 98.81 | | ^3B3g | 3 | 0.9216408 | 25.07912 | 202276.769 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9499122 | 25.84843 | 208481.636 | 96.05 | | ^1Au | 2 | 0.9943097 | 27.05654 | 218225.748 | 95.80 | | ^1Au | 3 | 0.9969594 | 27.12865 | 218807.293 | 96.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9310281 | 25.33456 | 204337.048 | 99.04 | | ^3Au | 2 | 0.9856820 | 26.82177 | 216332.195 | 98.87 | | ^3Au | 3 | 0.9948497 | 27.07124 | 218344.262 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.7147584015 2 ^1Ag -105.6925930663 3 ^1Ag -105.5905048182 1 ^3Ag -105.7822060288 2 ^3Ag -105.7077549565 3 ^3Ag -105.6043386060 1 ^1B3u -105.7170305805 2 ^1B3u -105.6902462689 3 ^1B3u -105.3489921227 1 ^3B3u -105.7635362549 2 ^3B3u -105.7132508915 3 ^3B3u -105.4145863689 1 ^1B2u -105.7170305804 2 ^1B2u -105.6902462688 3 ^1B2u -105.3489921226 1 ^3B2u -105.7635362549 2 ^3B2u -105.7132508915 3 ^3B2u -105.4145863688 1 ^1B1g -105.3368505967 2 ^1B1g -105.3312473569 3 ^1B1g -105.3218380531 1 ^3B1g -105.3500232640 2 ^3B1g -105.3302345497 3 ^3B1g -105.3269258133 1 ^1B1u -105.7474817211 2 ^1B1u -105.6960929493 3 ^1B1u -105.6226047381 1 ^3B1u -105.7913223442 2 ^3B1u -105.7014212603 3 ^3B1u -105.6323145353 1 ^1B2g -105.7572594763 2 ^1B2g -105.6788017832 3 ^1B2g -105.3475897652 1 ^3B2g -105.7652538199 2 ^3B2g -105.7056726511 3 ^3B2g -105.3828030295 1 ^1B3g -105.7572594763 2 ^1B3g -105.6788017832 3 ^1B3g -105.3475897652 1 ^3B3g -105.7652538199 2 ^3B3g -105.7056726511 3 ^3B3g -105.3828030295 1 ^1Au -105.3545315736 2 ^1Au -105.3101341342 3 ^1Au -105.3074844193 1 ^3Au -105.3734157077 2 ^3Au -105.3187617959 3 ^3Au -105.3095941441 Total SCF energy: -105.9626990870 Total RSTAR energy: -106.3044438099 Total CC3 energy: -106.3134525628 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5889348 | 16.02573 | 129256.250 | 95.58 | | ^1Ag | 2 | 0.6086951 | 16.56344 | 133593.135 | 94.59 | | ^1Ag | 3 | 0.7110516 | 19.34870 | 156057.781 | 94.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5226038 | 14.22077 | 114698.271 | 99.15 | | ^3Ag | 2 | 0.5949173 | 16.18852 | 130569.259 | 98.20 | | ^3Ag | 3 | 0.6980237 | 18.99419 | 153198.488 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5853800 | 15.92900 | 128476.058 | 94.30 | | ^1B3u | 2 | 0.6135865 | 16.69654 | 134666.677 | 95.37 | | ^1B3u | 3 | 0.9535606 | 25.94771 | 209282.369 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5414589 | 14.73384 | 118836.481 | 98.97 | | ^3B3u | 2 | 0.5895623 | 16.04281 | 129393.963 | 98.31 | | ^3B3u | 3 | 0.8888274 | 24.18622 | 195075.063 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5853800 | 15.92900 | 128476.058 | 94.30 | | ^1B2u | 2 | 0.6135865 | 16.69654 | 134666.677 | 95.37 | | ^1B2u | 3 | 0.9535606 | 25.94771 | 209282.369 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5414589 | 14.73384 | 118836.481 | 98.97 | | ^3B2u | 2 | 0.5895623 | 16.04281 | 129393.963 | 98.31 | | ^3B2u | 3 | 0.8888274 | 24.18622 | 195075.063 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9644732 | 26.24465 | 211677.408 | 94.64 | | ^1B1g | 2 | 0.9698788 | 26.39175 | 212863.793 | 94.41 | | ^1B1g | 3 | 0.9797947 | 26.66157 | 215040.078 | 93.79 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9523380 | 25.91443 | 209014.019 | 98.31 | | ^3B1g | 2 | 0.9709080 | 26.41975 | 213089.668 | 98.04 | | ^3B1g | 3 | 0.9753555 | 26.54077 | 214065.791 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5559015 | 15.12685 | 122006.275 | 94.96 | | ^1B1u | 2 | 0.6060335 | 16.49101 | 133008.979 | 94.08 | | ^1B1u | 3 | 0.6808132 | 18.52587 | 149421.229 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5136071 | 13.97596 | 112723.737 | 99.18 | | ^3B1u | 2 | 0.6016744 | 16.37239 | 132052.255 | 98.29 | | ^3B1u | 3 | 0.6713074 | 18.26720 | 147334.945 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5470488 | 14.88595 | 120063.331 | 95.38 | | ^1B2g | 2 | 0.6236792 | 16.97117 | 136881.765 | 94.65 | | ^1B2g | 3 | 0.9539489 | 25.95827 | 209367.581 | 94.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5396410 | 14.68438 | 118437.507 | 98.87 | | ^3B2g | 2 | 0.5974078 | 16.25629 | 131115.849 | 98.49 | | ^3B2g | 3 | 0.9186236 | 24.99702 | 201614.565 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5470488 | 14.88595 | 120063.331 | 95.38 | | ^1B3g | 2 | 0.6236792 | 16.97117 | 136881.765 | 94.65 | | ^1B3g | 3 | 0.9539489 | 25.95827 | 209367.581 | 94.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5396410 | 14.68438 | 118437.507 | 98.87 | | ^3B3g | 2 | 0.5974078 | 16.25629 | 131115.849 | 98.49 | | ^3B3g | 3 | 0.9186236 | 24.99702 | 201614.565 | 98.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9491820 | 25.82855 | 208321.357 | 94.97 | | ^1Au | 2 | 0.9913216 | 26.97523 | 217569.943 | 94.49 | | ^1Au | 3 | 0.9944341 | 27.05993 | 218253.047 | 95.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9309328 | 25.33197 | 204316.124 | 98.78 | | ^3Au | 2 | 0.9838706 | 26.77248 | 215934.638 | 98.50 | | ^3Au | 3 | 0.9915685 | 26.98195 | 217624.129 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.7245177491 2 ^1Ag -105.7047574455 3 ^1Ag -105.6024009857 1 ^3Ag -105.7908487843 2 ^3Ag -105.7185352406 3 ^3Ag -105.6154288853 1 ^1B3u -105.7280725643 2 ^1B3u -105.6998660288 3 ^1B3u -105.3598919175 1 ^3B3u -105.7719937099 2 ^3B3u -105.7238902825 3 ^3B3u -105.4246251691 1 ^1B2u -105.7280725644 2 ^1B2u -105.6998660288 3 ^1B2u -105.3598919175 1 ^3B2u -105.7719937099 2 ^3B2u -105.7238902825 3 ^3B2u -105.4246251691 1 ^1B1g -105.3489793188 2 ^1B1g -105.3435737494 3 ^1B1g -105.3336578647 1 ^3B1g -105.3611146095 2 ^3B1g -105.3425445853 3 ^3B1g -105.3380970431 1 ^1B1u -105.7575510663 2 ^1B1u -105.7074190593 3 ^1B1u -105.6326393422 1 ^3B1u -105.7998454226 2 ^3B1u -105.7117782120 3 ^3B1u -105.6421451513 1 ^1B2g -105.7664037717 2 ^1B2g -105.6897733476 3 ^1B2g -105.3595036627 1 ^3B2g -105.7738115687 2 ^3B2g -105.7160447904 3 ^3B2g -105.3948290026 1 ^1B3g -105.7664037717 2 ^1B3g -105.6897733476 3 ^1B3g -105.3595036626 1 ^3B3g -105.7738115687 2 ^3B3g -105.7160447904 3 ^3B3g -105.3948290026 1 ^1Au -105.3642706103 2 ^1Au -105.3221309540 3 ^1Au -105.3190185006 1 ^3Au -105.3825197966 2 ^3Au -105.3295819500 3 ^3Au -105.3218840613 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 31397.062 7884.244 Date and time (Linux) : Thu Jan 23 22:16:49 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 43 minutes 21 seconds Total wall time used in DALTON: 2 hours 11 minutes 25 seconds Date and time (Linux) : Thu Jan 23 22:16:49 2020 Host name : nazare089.cluster