************************************************************************ *************** 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 : nazare023.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 1.000 ******************************************************************* *********** 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 0.50000000 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 0.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 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: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.960630 0.000000 1.000000 0.000000 IC 1.960630 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 257763.57 MHz ( 8.598067 cm-1) @ Nuclear repulsion energy : 49.000000000000 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 2.09 seconds Total CPU time used in HERMIT: 2.26 seconds Total wall time used in HERMIT: 0.57 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 -16.348879 -1.433010 -0.191877 Huckel EHT eigenvalues for symmetry : 2 -0.789252 Huckel EHT eigenvalues for symmetry : 3 -0.789252 Huckel EHT eigenvalues for symmetry : 5 -15.543917 -0.747379 -0.012537 Huckel EHT eigenvalues for symmetry : 6 -0.228148 Huckel EHT eigenvalues for symmetry : 7 -0.228148 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:05:24 2020 Host name : nazare023.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 0.24 seconds WALL time used in FORMSUP is 0.18 seconds @ 1 -100.814299841 8.09D+00 -1.01D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.897457 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.200786310 4.12D+00 -3.39D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.815911 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -104.543804764 5.71D-01 -3.43D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.858428 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.557455707 9.07D-02 -1.37D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863546 @ MULPOP N _1 0.00; N _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -104.558230982 1.70D-02 -7.75D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863787 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -104.558260678 3.75D-03 -2.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863830 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -104.558261456 3.27D-04 -7.78D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863802 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -104.558261467 6.22D-05 -1.07D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863803 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -104.558261467 5.98D-06 -3.68D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863802 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 10 -104.558261467 7.26D-07 -4.97D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -104.558261466966 7.26D-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 -16.06125280 -1.43311152 -0.59184284 0.28464700 0.39864857 0.80046776 1.09052168 1.14960586 1.96075007 2.52089519 2.80261107 3.08313393 3.23411761 3.70363235 5.51986266 6.18656979 6.73677678 6.78073789 8.15630215 8.24650427 9.16926370 9.93415268 10.35534118 2 B3u -1.13302773 0.28604237 1.10609822 1.19636493 2.50011758 2.69251727 2.92761017 4.74727456 7.19494062 7.59776493 8.54285798 8.63070210 9.58075790 14.00832992 16.52843182 25.91974157 3 B2u -1.13302774 0.28604237 1.10609822 1.19636493 2.50011758 2.69251727 2.92761017 4.74727456 7.19494061 7.59776493 8.54285798 8.63070210 9.58075790 14.00832992 16.52843182 25.91974157 4 B1g 0.80046776 2.52089519 3.23411761 6.73677678 6.78073789 8.24650427 9.93415268 11.76956105 5 B1u -15.52756088 -0.54798333 0.27145901 0.62797477 1.02870191 1.15859850 1.43778939 2.24688332 2.68695568 2.78611907 3.58458467 4.19554415 4.61120411 5.04074425 6.97968894 7.88196998 7.94491967 8.14130096 8.15656800 10.24681907 10.87252949 14.05455249 6 B2g 0.34615617 0.79408835 1.51162814 2.49840094 3.17157404 3.23971998 3.99125172 5.84367933 7.89829544 8.37477696 9.66720052 11.51223978 11.86433581 14.54812693 20.33238682 30.79912271 7 B3g 0.34615617 0.79408835 1.51162813 2.49840094 3.17157404 3.23971998 3.99125172 5.84367933 7.89829544 8.37477696 9.66720051 11.51223978 11.86433581 14.54812692 20.33238682 30.79912270 8 Au 1.15859850 2.78611907 5.04074425 7.94491967 8.15656800 10.24681907 14.81470236 18.50157512 E(LUMO) : 0.27145901 au (symmetry 5) - E(HOMO) : -0.54798333 au (symmetry 5) ------------------------------------------ gap : 0.81944234 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.565 0.264 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -104.558261466966 @ Nuclear repulsion: 49.000000000000 @ Electronic energy: -153.558261466966 @ Final gradient norm: 0.000000725760 Date and time (Linux) : Thu Jan 23 20:05:24 2020 Host name : nazare023.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 -0.0122 -0.0044 0.0377 -0.0260 0.0000 -0.0359 2 N :s 0.0722 1.0389 -0.2819 0.0173 0.0480 -0.0000 -0.2645 3 N :s 0.0293 -0.0977 0.0717 -0.1829 1.1102 -0.0000 2.6061 4 N :s -0.0256 -0.3273 0.2966 2.0188 1.8178 0.0000 8.2398 5 N :s -0.0164 -0.2545 0.3368 2.9168 -1.3581 0.0000 0.2213 6 N :pz -0.1315 -0.5735 1.2135 -0.3405 -0.2126 -0.0000 0.6191 7 N :pz 0.0786 0.0419 -0.1186 -0.2366 -0.2718 -0.0000 -1.6628 8 N :pz 0.0276 0.3141 -0.3473 2.9234 4.0919 0.0000 16.4316 9 N :pz 0.0317 0.1379 -0.1449 0.9571 3.8171 0.0000 3.7510 10 N :dxx -0.0067 0.0018 0.0088 -0.0150 0.0120 0.0937 0.0234 11 N :dyy -0.0067 0.0018 0.0088 -0.0150 0.0120 -0.0937 0.0234 12 N :dzz 0.0136 0.0038 -0.0221 0.0385 0.0030 0.0000 0.0519 13 N :dxx 0.0074 0.0023 -0.0110 -0.2046 0.0494 -0.4354 -0.2069 14 N :dyy 0.0074 0.0023 -0.0110 -0.2046 0.0494 0.4354 -0.2069 15 N :dzz -0.0806 0.0169 0.0772 -0.9595 -0.1049 -0.0000 -1.9469 16 N :dxx -0.0024 0.0052 -0.0093 -0.4761 0.5147 0.3044 0.4539 17 N :dyy -0.0024 0.0052 -0.0093 -0.4761 0.5147 -0.3044 0.4539 18 N :dzz -0.0005 -0.0055 -0.0086 -1.3288 -0.7992 -0.0000 -4.1538 19 N :fxxz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 -0.0043 -0.0124 20 N :fyyz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 0.0043 -0.0124 21 N :fzzz -0.0000 -0.0026 0.0000 0.0606 -0.0001 0.0000 0.0979 22 N :fxxz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 -0.0113 -0.8705 23 N :fyyz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 0.0113 -0.8705 24 N :fzzz 0.0083 -0.0121 0.0032 -0.0111 -0.0838 -0.0000 -0.4228 25 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 0.0409 0.0141 26 N :g500 -0.0021 0.0005 0.0025 -0.0032 0.0131 0.0000 0.0283 27 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 0.0514 0.0972 28 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 -0.0409 0.0141 29 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 -0.0514 0.0972 30 N :g500 0.0066 -0.0009 -0.0078 0.0375 -0.0062 0.0000 0.0480 Orbital 8 9 10 11 12 13 1 N :s 0.0994 -0.2080 0.0000 0.0459 -0.2775 0.0000 2 N :s 0.8406 -0.7203 0.0000 -0.5193 -0.9511 0.0000 3 N :s -1.5990 5.7811 -0.0000 -3.0642 1.8247 -0.0000 4 N :s 4.8030 16.2090 0.0000 14.5070 1.8138 -0.0000 5 N :s 3.7512 -0.0255 0.0000 3.3714 -0.7554 0.0000 6 N :pz 0.2348 -0.6065 0.0000 0.2559 0.6468 -0.0000 7 N :pz -0.5350 -5.8871 0.0000 -2.7181 -3.9911 0.0000 8 N :pz 2.9640 44.0285 -0.0000 11.9961 17.2353 -0.0000 9 N :pz -1.1517 3.0451 -0.0000 -0.9725 -0.6982 0.0000 10 N :dxx -0.0326 0.0426 0.2010 -0.0620 0.0743 -0.0396 11 N :dyy -0.0326 0.0426 -0.2010 -0.0620 0.0743 0.0396 12 N :dzz 0.0826 0.3295 -0.0000 0.2590 0.2008 -0.0000 13 N :dxx -0.5138 -0.4633 -1.3902 -1.1607 0.1538 0.5133 14 N :dyy -0.5138 -0.4633 1.3902 -1.1607 0.1538 -0.5133 15 N :dzz -1.9900 -5.5974 -0.0000 -5.4733 -1.6189 0.0000 16 N :dxx -1.3391 0.6743 0.2720 -1.4987 0.4346 -0.0824 17 N :dyy -1.3391 0.6743 -0.2720 -1.4987 0.4346 0.0824 18 N :dzz -1.5936 -7.1774 -0.0000 -2.5053 -0.8761 0.0000 19 N :fxxz 0.0184 -0.0664 -0.0058 0.0126 -0.0934 -0.0370 20 N :fyyz 0.0184 -0.0664 0.0058 0.0126 -0.0934 0.0370 21 N :fzzz 0.1325 0.2531 0.0000 0.3228 0.0233 0.0000 22 N :fxxz -0.1311 -2.7831 0.0374 -0.8942 -1.4939 0.5633 23 N :fyyz -0.1311 -2.7831 -0.0374 -0.8942 -1.4939 -0.5633 24 N :fzzz -0.0399 -1.9460 0.0000 -0.7380 -1.7566 0.0000 25 N :g500 -0.0092 0.0266 0.1073 -0.0204 0.0141 -0.0135 26 N :g500 -0.0185 0.0533 -0.0000 -0.0407 0.0283 -0.0000 27 N :g500 0.1125 0.3127 0.1373 0.3081 0.1129 -0.0816 28 N :g500 -0.0092 0.0266 -0.1073 -0.0204 0.0141 0.0135 29 N :g500 0.1125 0.3127 -0.1373 0.3081 0.1129 0.0816 30 N :g500 0.0869 0.2169 0.0000 0.2530 0.1219 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.9628 -0.2322 0.5639 -0.3652 -0.0000 0.0696 0.5879 2 N :px -0.0565 0.5481 1.1136 -1.6447 0.0000 0.4144 -2.4350 3 N :px -0.3153 -2.2702 -6.3231 3.7703 0.0000 4.5902 6.7063 4 N :px -0.2060 0.9635 0.7203 -0.2250 -0.0000 -0.4645 -0.5827 5 N :dxz -0.0533 0.0015 -0.0948 -0.0027 0.0000 0.0153 -0.0241 6 N :dxz 0.0716 0.0615 0.2472 -0.0814 -0.0000 -0.1692 -0.1835 7 N :dxz -0.0168 -0.0435 -1.1214 -1.8936 0.0000 1.8234 -1.1036 8 N :fxxx -0.0014 0.0154 0.0349 -0.0165 0.0128 -0.0501 -0.0590 9 N :fxyy -0.0014 0.0154 0.0349 -0.0165 -0.0383 -0.0501 -0.0590 10 N :fxzz 0.0067 0.0046 0.0341 0.0290 -0.0000 -0.1312 0.0039 11 N :fxxx 0.0079 0.2484 0.6003 -0.5586 -0.1167 -0.3738 -1.1243 12 N :fxyy 0.0079 0.2484 0.6003 -0.5586 0.3500 -0.3738 -1.1243 13 N :fxzz 0.0043 0.2593 0.8675 -0.0646 -0.0000 -1.6389 -0.3243 14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 0.0336 -0.0000 15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 0.0336 -0.0000 16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 0.0000 0.1458 -0.0693 Orbital 8 9 10 11 1 N :px 0.0320 -2.7823 0.0000 1.9306 2 N :px 2.2117 2.5916 -0.0000 1.1941 3 N :px 1.5210 5.9345 -0.0000 -1.9576 4 N :px -0.1614 0.3844 -0.0000 -0.4529 5 N :dxz 0.1438 0.2622 -0.0000 0.0214 6 N :dxz 0.9804 -0.2415 0.0000 -0.2051 7 N :dxz 1.4236 0.5676 -0.0000 0.8542 8 N :fxxx -0.0211 -0.0836 0.0549 -0.1655 9 N :fxyy -0.0211 -0.0836 -0.1647 -0.1655 10 N :fxzz -0.1767 -0.4513 0.0000 -0.0024 11 N :fxxx 0.0347 -0.6223 -0.0424 0.3065 12 N :fxyy 0.0347 -0.6223 0.1271 0.3065 13 N :fxzz -1.6233 -1.2430 0.0000 -0.5785 14 N :g500 0.0799 -0.0188 -0.1084 0.0097 15 N :g500 0.0799 -0.0188 0.3251 0.0097 16 N :g500 0.2205 0.3971 -0.0000 0.3643 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.9628 -0.2322 0.5639 -0.3652 -0.0000 -0.0696 0.5879 2 N :py -0.0565 0.5481 1.1136 -1.6447 -0.0000 -0.4144 -2.4350 3 N :py -0.3153 -2.2702 -6.3231 3.7703 -0.0000 -4.5902 6.7063 4 N :py -0.2060 0.9635 0.7203 -0.2250 0.0000 0.4645 -0.5827 5 N :dyz -0.0533 0.0015 -0.0948 -0.0027 -0.0000 -0.0153 -0.0241 6 N :dyz 0.0716 0.0615 0.2472 -0.0814 0.0000 0.1692 -0.1835 7 N :dyz -0.0168 -0.0435 -1.1214 -1.8936 -0.0000 -1.8234 -1.1036 8 N :fxxy -0.0014 0.0154 0.0349 -0.0165 -0.0383 0.0501 -0.0590 9 N :fyyy -0.0014 0.0154 0.0349 -0.0165 0.0128 0.0501 -0.0590 10 N :fyzz 0.0067 0.0046 0.0341 0.0290 0.0000 0.1312 0.0039 11 N :fxxy 0.0079 0.2484 0.6003 -0.5586 0.3500 0.3738 -1.1243 12 N :fyyy 0.0079 0.2484 0.6003 -0.5586 -0.1167 0.3738 -1.1243 13 N :fyzz 0.0043 0.2593 0.8675 -0.0646 0.0000 1.6389 -0.3243 14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 -0.0336 -0.0000 15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 -0.0336 -0.0000 16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 -0.0000 -0.1458 -0.0693 Orbital 8 9 10 11 1 N :py 0.0320 -2.7823 0.0000 1.9306 2 N :py 2.2117 2.5916 0.0000 1.1941 3 N :py 1.5210 5.9345 -0.0000 -1.9576 4 N :py -0.1614 0.3844 -0.0000 -0.4529 5 N :dyz 0.1438 0.2622 -0.0000 0.0214 6 N :dyz 0.9804 -0.2415 0.0000 -0.2051 7 N :dyz 1.4236 0.5676 0.0000 0.8542 8 N :fxxy -0.0211 -0.0836 -0.1647 -0.1655 9 N :fyyy -0.0211 -0.0836 0.0549 -0.1655 10 N :fyzz -0.1767 -0.4513 0.0000 -0.0024 11 N :fxxy 0.0347 -0.6223 0.1271 0.3065 12 N :fyyy 0.0347 -0.6223 -0.0424 0.3065 13 N :fyzz -1.6233 -1.2430 -0.0000 -0.5785 14 N :g500 0.0799 -0.0188 0.3251 0.0097 15 N :g500 0.0799 -0.0188 -0.1084 0.0097 16 N :g500 0.2205 0.3971 0.0000 0.3643 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1874 -0.4020 -0.0791 -0.0000 2.0098 -0.2047 -1.5419 2 N :dxy -0.8707 2.7805 1.0267 0.0000 -9.4356 -0.5557 10.4463 3 N :dxy 0.6087 -0.5440 -0.1647 -0.0000 0.7015 0.0373 -0.5122 4 N :fxyz -0.0086 0.0116 -0.0740 0.0000 -0.1455 0.5563 0.0491 5 N :fxyz -0.0226 -0.0749 1.1266 0.0000 -0.2699 -0.8366 -0.1083 6 N :g500 0.0818 -0.2145 -0.0270 -0.1672 0.9069 -0.0502 -1.1970 7 N :g500 0.0818 -0.2145 -0.0270 0.1672 0.9069 -0.0502 -1.1970 8 N :g500 0.1028 -0.2747 -0.1633 -0.0000 1.3379 0.5789 -1.1086 Orbital 8 1 N :dxy 1.6980 2 N :dxy -4.1396 3 N :dxy 0.2449 4 N :fxyz 0.4802 5 N :fxyz 0.3739 6 N :g500 0.5591 7 N :g500 0.5591 8 N :g500 -0.2574 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7138 -0.0011 0.0196 -0.0805 -0.0965 0.0000 0.0982 2 N :s -0.0112 0.5416 0.2698 -0.5051 -0.1054 0.0000 0.1560 3 N :s 0.0040 -0.0321 1.3566 -10.0800 -11.8556 0.0000 13.1355 4 N :s -0.0216 -0.2772 17.8234 -65.0496-105.8789 0.0000 48.4812 5 N :s -0.0207 -1.1423 69.7155 159.8367 -15.6681 0.0000-158.3191 6 N :pz -0.0472 0.4038 0.1985 -0.1384 0.0599 -0.0000 -0.3314 7 N :pz 0.0374 0.0695 -2.7651 -3.8254 5.0225 -0.0000 9.1118 8 N :pz 0.0073 -0.0288 -3.8769 38.6137 41.8741 -0.0000 -49.1542 9 N :pz 0.0146 0.2173 -12.3609 -23.2763 4.0931 -0.0000 21.8280 10 N :dxx -0.0022 0.0010 0.0068 0.0558 0.0275 -0.0252 -0.0896 11 N :dyy -0.0022 0.0010 0.0068 0.0558 0.0275 0.0252 -0.0896 12 N :dzz 0.0027 0.0007 -0.0241 0.0103 0.0652 -0.0000 -0.0072 13 N :dxx 0.0005 0.0154 -0.4314 -0.9043 0.5392 -0.3751 1.8621 14 N :dyy 0.0005 0.0154 -0.4314 -0.9043 0.5392 0.3751 1.8621 15 N :dzz -0.0143 -0.0022 0.6701 -1.1882 -2.8220 0.0000 0.9698 16 N :dxx 0.0035 0.0611 -1.8854 -8.1754 -1.1376 -1.4336 12.3298 17 N :dyy 0.0035 0.0611 -1.8854 -8.1754 -1.1376 1.4336 12.3298 18 N :dzz 0.0032 0.0396 -0.8291 -9.7473 -5.6631 0.0000 12.2226 19 N :fxxz -0.0006 -0.0007 0.0392 0.0308 -0.0860 0.0487 -0.0910 20 N :fyyz -0.0006 -0.0007 0.0392 0.0308 -0.0860 -0.0487 -0.0910 21 N :fzzz -0.0011 0.0001 0.0044 -0.0053 -0.0158 0.0000 0.0050 22 N :fxxz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 0.4143 4.5863 23 N :fyyz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 -0.4143 4.5863 24 N :fzzz 0.0038 0.0175 -0.4651 -2.6057 -0.6654 -0.0000 4.4935 25 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 -0.0023 -0.0828 26 N :g500 -0.0008 -0.0006 0.0324 0.0863 -0.0240 0.0000 -0.1656 27 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 -0.0447 0.0672 28 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 0.0023 -0.0828 29 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 0.0447 0.0672 30 N :g500 0.0011 0.0006 -0.0504 -0.0483 0.1016 -0.0000 0.1238 Orbital 8 9 10 11 12 1 N :s -0.1930 -0.1779 -0.0000 -0.1397 0.1560 2 N :s -1.1656 -1.0294 -0.0000 -0.5202 0.1252 3 N :s -18.1215 -19.7079 -0.0000 23.8611 35.1384 4 N :s -178.1421 -15.2817 -0.0000-171.8779 156.4350 5 N :s -21.2870 132.0722 0.0000 -13.1746 42.5812 6 N :pz -0.3846 -0.3926 -0.0000 0.2877 0.5878 7 N :pz 9.1657 -16.1700 -0.0000 -1.9808 -24.5469 8 N :pz 69.0567 65.4221 0.0000 41.7282 -48.8376 9 N :pz 4.5856 -17.0732 -0.0000 1.8032 -6.8240 10 N :dxx 0.0297 0.1538 0.0200 0.0457 -0.0359 11 N :dyy 0.0297 0.1538 -0.0200 0.0457 -0.0359 12 N :dzz 0.1654 -0.0362 -0.0000 0.3548 -0.1101 13 N :dxx 0.9947 -3.0006 1.0171 -0.6948 -3.2475 14 N :dyy 0.9947 -3.0006 -1.0171 -0.6948 -3.2475 15 N :dzz -4.7661 -1.0819 -0.0000 1.4353 9.1991 16 N :dxx -0.6741 -14.7758 1.3578 2.0724 -2.6778 17 N :dyy -0.6741 -14.7758 -1.3578 2.0724 -2.6778 18 N :dzz -6.6438 -14.6446 -0.0000 -0.5173 2.4844 19 N :fxxz -0.1340 0.1429 -0.1360 0.2813 0.3792 20 N :fyyz -0.1340 0.1429 0.1360 0.2813 0.3792 21 N :fzzz -0.0190 -0.0142 -0.0000 0.0236 0.0406 22 N :fxxz -1.0566 -7.6941 -1.1076 3.4758 -0.0999 23 N :fyyz -1.0566 -7.6941 1.1076 3.4758 -0.0999 24 N :fzzz -0.8267 -7.4480 -0.0000 0.5706 -1.1779 25 N :g500 -0.0230 0.1367 -0.0051 0.0630 0.1054 26 N :g500 -0.0460 0.2734 0.0000 0.1259 0.2108 27 N :g500 0.1594 -0.1217 0.1002 0.0485 -0.3155 28 N :g500 -0.0230 0.1367 0.0051 0.0630 0.1054 29 N :g500 0.1594 -0.1217 -0.1002 0.0485 -0.3155 30 N :g500 0.2047 -0.2300 -0.0000 0.2005 -0.4035 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.1189 -0.5150 0.5482 -0.8805 0.0000 0.6502 0.6357 2 N :px 0.9354 1.5914 1.3055 -6.0609 -0.0000 -8.2900 -13.0617 3 N :px 3.9553 8.6537 30.9479 67.6245 -0.0000 1.0232 76.9408 4 N :px 4.1936 4.3416 4.2875 2.5014 -0.0000 -2.4624 0.9208 5 N :dxz 0.0193 0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012 6 N :dxz -1.1462 -2.1661 -4.1921 -3.0794 0.0000 6.2432 2.9697 7 N :dxz -1.4991 -3.2608 -7.6896 -10.6650 0.0000 2.4177 -9.8887 8 N :fxxx -0.0171 -0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522 9 N :fxyy -0.0171 -0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522 10 N :fxzz 0.0562 0.1035 0.1539 -0.0264 -0.0000 -0.3701 -0.4349 11 N :fxxx -0.0100 -0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006 12 N :fxyy -0.0100 -0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006 13 N :fxzz 0.1748 0.2764 -0.2405 -3.0683 -0.0000 -2.4891 -4.9495 14 N :g500 0.0583 0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946 15 N :g500 0.0583 0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946 16 N :g500 0.0377 0.0598 0.0769 -0.1163 -0.0000 -0.2242 -0.4574 Orbital 8 9 10 1 N :px -1.2046 0.0000 2.1416 2 N :px -22.8315 -0.0000 -7.2350 3 N :px 22.5085 -0.0000 -23.1795 4 N :px -1.4073 -0.0000 -1.5470 5 N :dxz -0.3300 -0.0000 0.0026 6 N :dxz 19.3398 0.0000 9.2989 7 N :dxz 0.1033 0.0000 3.7330 8 N :fxxx 0.2309 -0.0144 0.1784 9 N :fxyy 0.2309 0.0433 0.1784 10 N :fxzz -1.0797 -0.0000 -0.2976 11 N :fxxx -3.5681 -0.2581 1.3183 12 N :fxyy -3.5681 0.7743 1.3183 13 N :fxzz -5.0894 -0.0000 -0.1923 14 N :g500 -1.1936 0.2564 -0.7681 15 N :g500 -1.1936 -0.7692 -0.7681 16 N :g500 -0.7869 -0.0000 -0.1192 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.1189 0.5150 0.5482 -0.8805 -0.0000 0.6502 0.6357 2 N :py 0.9354 -1.5914 1.3055 -6.0609 0.0000 -8.2900 -13.0617 3 N :py 3.9553 -8.6537 30.9479 67.6245 0.0000 1.0232 76.9408 4 N :py 4.1936 -4.3416 4.2875 2.5014 0.0000 -2.4624 0.9208 5 N :dyz 0.0193 -0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012 6 N :dyz -1.1462 2.1661 -4.1921 -3.0794 -0.0000 6.2432 2.9697 7 N :dyz -1.4991 3.2608 -7.6896 -10.6650 -0.0000 2.4177 -9.8887 8 N :fxxy -0.0171 0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522 9 N :fyyy -0.0171 0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522 10 N :fyzz 0.0562 -0.1035 0.1539 -0.0264 0.0000 -0.3701 -0.4349 11 N :fxxy -0.0100 0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006 12 N :fyyy -0.0100 0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006 13 N :fyzz 0.1748 -0.2764 -0.2405 -3.0683 0.0000 -2.4891 -4.9495 14 N :g500 0.0583 -0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946 15 N :g500 0.0583 -0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946 16 N :g500 0.0377 -0.0598 0.0769 -0.1163 0.0000 -0.2242 -0.4574 Orbital 8 9 10 1 N :py -1.2046 -0.0000 2.1416 2 N :py -22.8315 0.0000 -7.2350 3 N :py 22.5085 0.0000 -23.1795 4 N :py -1.4073 0.0000 -1.5470 5 N :dyz -0.3300 0.0000 0.0026 6 N :dyz 19.3398 -0.0000 9.2989 7 N :dyz 0.1033 -0.0000 3.7330 8 N :fxxy 0.2309 0.0433 0.1784 9 N :fyyy 0.2309 -0.0144 0.1784 10 N :fyzz -1.0797 0.0000 -0.2976 11 N :fxxy -3.5681 0.7743 1.3183 12 N :fyyy -3.5681 -0.2581 1.3183 13 N :fyzz -5.0894 0.0000 -0.1923 14 N :g500 -1.1936 -0.7692 -0.7681 15 N :g500 -1.1936 0.2564 -0.7681 16 N :g500 -0.7869 0.0000 -0.1192 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.0504 0.0400 0.1842 -0.0913 0.0000 0.0141 1.1677 2 N :dxy 0.7502 2.0342 3.8519 6.9443 -0.0000 -0.0867 -21.4855 3 N :dxy 2.8672 2.7157 1.8348 1.3228 -0.0000 0.9347 -1.0930 4 N :fxyz -0.0975 -0.2721 -0.3927 -0.7960 0.0000 -0.8665 3.5767 5 N :fxyz -0.8286 -2.2153 -2.5168 -2.1349 0.0000 -1.3833 3.4319 6 N :g500 0.0046 -0.0101 0.0496 -0.4070 0.2858 0.3675 1.5546 7 N :g500 0.0046 -0.0101 0.0496 -0.4070 -0.2858 0.3675 1.5546 8 N :g500 0.0894 0.2004 0.2899 0.5835 -0.0000 0.6615 0.2784 Orbital 8 1 N :dxy -5.1943 2 N :dxy 28.1049 3 N :dxy -0.0867 4 N :fxyz -0.3065 5 N :fxyz -2.3131 6 N :g500 -2.5819 7 N :g500 -2.5819 8 N :g500 -2.2602 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.28 seconds Date and time (Linux) : Thu Jan 23 20:05:24 2020 Host name : nazare023.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 -16.0613 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5276 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 : -104.8915114522625203 Iter. 1: Coupled cluster CC2 energy : -104.8915068779378004 Iter. 2: Coupled cluster CC2 energy : -104.8925539365190929 Iter. 3: Coupled cluster CC2 energy : -104.8926576899874590 Iter. 4: Coupled cluster CC2 energy : -104.8926279727203053 Iter. 5: Coupled cluster CC2 energy : -104.8926274843722126 Iter. 6: Coupled cluster CC2 energy : -104.8926290540405262 Iter. 7: Coupled cluster CC2 energy : -104.8926290196953630 Iter. 8: Coupled cluster CC2 energy : -104.8926289682253383 Iter. 9: Coupled cluster CC2 energy : -104.8926289721534175 CC2 energy converged to within 0.10D-07 is -104.892628972153 Final 2-norm of the CC vector function: 4.84850098D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5582614670 Total MP2 energy: -104.8915114523 Total CC2 energy: -104.8926289722 +--------------------------------------------+ ! 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 0.5420608048 14.7502248245 2 0.5680044336 15.4561868762 3 0.6614646211 17.9993679455 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.350568167357366 @@ 1 2 -104.324624538534394 @@ 1 3 -104.231164351073772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9779 % Double Excitation Contribution : 4.0221 % ||T1||/||T2|| : 4.8849 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 | | 0.950329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.082813 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.049983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8729 % Double Excitation Contribution : 3.1271 % ||T1||/||T2|| : 5.5658 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 | | 0.959800 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.082295 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.064487 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1984 % Double Excitation Contribution : 4.8016 % ||T1||/||T2|| : 4.4527 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 | | 0.943477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.102216 | | 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.047547 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.064362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043825 -------------------------- 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 0.4771059489 12.9827132851 2 0.5522822805 15.0283653260 3 0.6488981510 17.6574169012 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.415523023226356 @@ 1 2 -104.340346691690044 @@ 1 3 -104.243730821109878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.2601 % / 0.5048 % ||T1||/||T2|| : 11.3902 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 | | 0.826422 | | 5 5 | 1 1 | 85 | | -0.521422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | 0.018124 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.020988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7797 % Double Excitation Contribution (+/-): 0.3271 % / 0.8932 % ||T1||/||T2|| : 8.9970 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 | | 0.514068 | | 1 1 | 2 2 | 29 | | -0.268037 | | 5 5 | 1 1 | 85 | | 0.798641 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.044130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5545 % Double Excitation Contribution (+/-): 0.3850 % / 1.0605 % ||T1||/||T2|| : 8.2571 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 | | 0.943197 | | 5 5 | 1 1 | 85 | | 0.245880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.039786 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024046 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 67 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5223402242 14.2136005286 2 0.6049879338 16.4625591100 3 0.9775094281 26.5993846171 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.370288747968615 @@ 2 2 -104.287641038318540 @@ 2 3 -103.915119544044458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5316 % Double Excitation Contribution : 4.4684 % ||T1||/||T2|| : 4.6238 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 | | 0.964798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.100760 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.059631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9225 % Double Excitation Contribution : 3.0775 % ||T1||/||T2|| : 5.6120 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 | | 0.968945 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.063163 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.060315 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.044144 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.043965 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.035571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1998 % Double Excitation Contribution : 2.8002 % ||T1||/||T2|| : 5.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 1 | 67 | | 0.957222 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.041453 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.053268 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.042818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033468 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 67 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5042951400 13.7225688102 2 0.5634599411 15.3325249451 3 0.9000471173 24.4915279153 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.388333832137334 @@ 2 2 -104.329169031018765 @@ 2 3 -103.992581854875425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.2821 % / 0.8227 % ||T1||/||T2|| : 9.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.896238 | | 6 5 | 1 1 | 66 | | 0.397886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033633 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.025580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0584 % Double Excitation Contribution (+/-): 0.2452 % / 0.6964 % ||T1||/||T2|| : 10.2567 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 | | -0.397407 | | 6 5 | 1 1 | 66 | | 0.867335 | | 6 5 | 2 1 | 67 | | -0.269266 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2127 % Double Excitation Contribution (+/-): 0.1944 % / 0.5929 % ||T1||/||T2|| : 11.2259 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 | | 0.285925 | | 6 5 | 2 1 | 67 | | 0.931351 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.026695 | | 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.017774 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.018144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017746 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 67 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5223402239 14.2136005221 2 0.6049879338 16.4625591090 3 0.9775094281 26.5993846169 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.370288748206974 @@ 3 2 -104.287641038355588 @@ 3 3 -103.915119544054349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5316 % Double Excitation Contribution : 4.4684 % ||T1||/||T2|| : 4.6238 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 | | 0.964798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.100760 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.059631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9225 % Double Excitation Contribution : 3.0775 % ||T1||/||T2|| : 5.6120 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 | | 0.968945 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.063163 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.060315 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.044144 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.035571 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.043965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1998 % Double Excitation Contribution : 2.8002 % ||T1||/||T2|| : 5.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 1 | 67 | | 0.957222 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041453 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.053268 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.042818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033468 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 67 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5042951400 13.7225688087 2 0.5634599411 15.3325249435 3 0.9000471173 24.4915279147 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.388333832192117 @@ 3 2 -104.329169031079218 @@ 3 3 -103.992581854898859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.2821 % / 0.8227 % ||T1||/||T2|| : 9.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.896238 | | 7 5 | 1 1 | 66 | | 0.397886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033633 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.025580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0584 % Double Excitation Contribution (+/-): 0.2452 % / 0.6964 % ||T1||/||T2|| : 10.2567 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 | | -0.397407 | | 7 5 | 1 1 | 66 | | 0.867335 | | 7 5 | 2 1 | 67 | | 0.269266 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2127 % Double Excitation Contribution (+/-): 0.1944 % / 0.5929 % ||T1||/||T2|| : 11.2259 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 | | -0.285925 | | 7 5 | 2 1 | 67 | | 0.931351 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.026695 | | 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.017774 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.018144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017746 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9282214464 25.2581904089 2 1.0413982023 28.3378865987 3 1.0459573653 28.4619477332 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.964407525791756 @@ 4 2 -103.851230769840285 @@ 4 3 -103.846671606896351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3558 % Double Excitation Contribution : 3.6442 % ||T1||/||T2|| : 5.1421 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 | | 0.975025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.069773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9217 % Double Excitation Contribution : 4.0783 % ||T1||/||T2|| : 4.8497 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 | | 0.687931 | | 3 2 | 1 1 | 17 | | 0.687931 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.055139 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.041564 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055139 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.041564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9760 % Double Excitation Contribution : 4.0240 % ||T1||/||T2|| : 4.8838 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 | | 0.688627 | | 3 2 | 1 1 | 17 | | -0.688627 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.055404 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.041744 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055404 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.041744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9223887918 25.0994758049 2 1.0352835535 28.1714985418 3 1.0467274979 28.4829041087 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.970240180343083 @@ 4 2 -103.857345418607508 @@ 4 3 -103.845901474244641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.2635 % / 0.7987 % ||T1||/||T2|| : 9.6515 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 | | 0.985085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5385 % Double Excitation Contribution (+/-): 0.4945 % / 0.9670 % ||T1||/||T2|| : 8.2111 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 | | 0.693938 | | 3 2 | 1 1 | 17 | | 0.693938 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027665 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4559 % Double Excitation Contribution (+/-): 0.5158 % / 1.0283 % ||T1||/||T2|| : 7.9851 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 | | 0.697553 | | 3 2 | 1 1 | 17 | | -0.697553 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028084 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.028084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024852 ******************************************************************************* -------------------------- 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 0.5255880906 14.3019794689 2 0.5542103313 15.0808302579 3 0.6620583186 18.0155232769 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.367040881573644 @@ 5 2 -104.338418640862855 @@ 5 3 -104.230570653552334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3029 % Double Excitation Contribution : 3.6971 % ||T1||/||T2|| : 5.1038 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 | | 0.822117 | | 5 1 | 1 2 | 29 | | -0.521829 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.053778 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.070698 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062016 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.081771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5751 % Double Excitation Contribution : 4.4249 % ||T1||/||T2|| : 4.6475 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 | | 0.521704 | | 1 5 | 2 1 | 90 | | -0.226366 | | 5 1 | 1 2 | 29 | | 0.787566 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.080185 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.065371 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.053194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7241 % Double Excitation Contribution : 3.2759 % ||T1||/||T2|| : 5.4338 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 | | 0.953160 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.076933 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.043775 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036199 ******************************************************************************* -------------------------- 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 0.4794376999 13.0461634580 2 0.5537438339 15.0681362190 3 0.6517780312 17.7357824254 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.413191272206490 @@ 5 2 -104.338885138223631 @@ 5 3 -104.240850940996680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3948 % Double Excitation Contribution (+/-): 0.1573 % / 0.4479 % ||T1||/||T2|| : 12.8151 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 | | 0.820509 | | 5 1 | 1 2 | 29 | | -0.533005 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006337 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.004722 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003470 | | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003357 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.003866 | | 5 1 1 1 | 4 1 2 2 | 32 28 | (+) 3137 | 0.004949 | | 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.004562 | | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.003369 | | 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.005605 | | 5 1 1 1 | 8 1 2 2 | 36 28 | (-) 3141 | 0.005662 | | 5 1 1 1 | 11 1 2 2 | 39 28 | (-) 3144 | -0.004084 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.010639 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (+) 3222 | 0.004944 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.009599 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.006234 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009643 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.007673 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003764 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005152 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005074 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007148 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005948 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003357 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.003866 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.013600 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.006908 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.012881 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.005391 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.006749 | | 7 1 3 1 | 13 1 1 1 | 85 1 | (-) 85 | -0.003129 | | 7 1 3 1 | 15 1 1 1 | 87 1 | (+) 87 | 0.003299 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.009672 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007678 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004874 | | 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.004458 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009672 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007678 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004874 | | 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.004458 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | 0.003442 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | 0.004155 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.003317 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004908 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003572 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (+) 6385 | -0.003301 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006174 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | 0.004470 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.007116 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010651 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | 0.005696 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.007078 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003153 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003875 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.003203 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005552 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003203 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.005552 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (+) 8177 | 0.003301 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006174 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.007116 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.010651 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | 0.004470 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | 0.005696 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.007078 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003153 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003875 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004908 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003572 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.007760 | | 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.004300 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.004265 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.007760 | | 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.004300 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.004265 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.009397 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.011453 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008300 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009302 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006723 | | 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | 0.003217 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005576 | | 6 5 2 5 | 14 6 1 1 | 70 90 | (-) 10305 | 0.003443 | | 7 5 3 5 | 11 2 1 1 | 83 86 | (-) 9858 | -0.003280 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.004729 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005462 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.009290 | | 1 5 5 5 | 24 2 1 1 | 112 86 | (-) 9887 | -0.006676 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.007907 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006204 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.003954 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.009211 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.010569 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005834 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.004321 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.003491 | | 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | 0.003349 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.009378 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007560 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004079 | | 5 1 2 2 | 8 2 1 1 | 40 32 | (+) 15493 | 0.003616 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | 0.003425 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004916 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005719 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.004509 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006160 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007437 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003425 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.004321 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.009378 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.007560 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004079 | | 7 1 1 3 | 8 2 2 1 | 24 40 | (+) 22864 | 0.003616 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.003491 | | 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | 0.003349 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004916 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.005719 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.004509 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | 0.003425 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006160 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007437 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.003112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5727 % Double Excitation Contribution (+/-): 0.3691 % / 1.0583 % ||T1||/||T2|| : 8.3103 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 | | 0.542015 | | 1 5 | 2 1 | 90 | | -0.254528 | | 5 1 | 1 2 | 29 | | 0.783490 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044031 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0209 % Double Excitation Contribution (+/-): 0.2361 % / 0.7430 % ||T1||/||T2|| : 10.0565 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 | | 0.953097 | | 5 1 | 1 2 | 29 | | 0.228182 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.036137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019790 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5185732385 14.1110956335 2 0.5815385276 15.8244683085 3 0.9266211511 25.2146441587 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.374055733664534 @@ 6 2 -104.311090444511919 @@ 6 3 -103.966007821088212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9056 % Double Excitation Contribution : 3.0944 % ||T1||/||T2|| : 5.5961 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 | | 0.937925 | | 6 1 | 1 2 | 17 | | 0.282742 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050036 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.064533 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.050577 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.037413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8288 % Double Excitation Contribution : 4.1712 % ||T1||/||T2|| : 4.7931 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 | | -0.287559 | | 6 1 | 1 2 | 17 | | 0.906784 | | 6 1 | 2 2 | 18 | | -0.210979 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053784 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.085434 | | 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.042652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4617 % Double Excitation Contribution : 3.5383 % ||T1||/||T2|| : 5.2213 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 | | 0.206432 | | 6 1 | 2 2 | 18 | | 0.936902 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 7 24 2 1 | 23 24 | 11247 | -0.044022 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042429 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.059171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5094387044 13.8625323158 2 0.5659223110 15.3995294382 3 0.8936774507 24.3182004717 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.383190267791420 @@ 6 2 -104.326706661130260 @@ 6 3 -103.998951521419443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2314 % Double Excitation Contribution (+/-): 0.1794 % / 0.5892 % ||T1||/||T2|| : 11.3626 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 | | 0.885917 | | 6 1 | 1 2 | 17 | | 0.426436 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027754 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.020735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7556 % Double Excitation Contribution (+/-): 0.3214 % / 0.9230 % ||T1||/||T2|| : 8.9083 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 | | -0.439617 | | 6 1 | 1 2 | 17 | | 0.844539 | | 6 1 | 2 2 | 18 | | -0.267550 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.025507 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8182 % Double Excitation Contribution (+/-): 0.3005 % / 0.8814 % ||T1||/||T2|| : 9.1442 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 | | 0.283588 | | 6 1 | 2 2 | 18 | | 0.928323 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.027716 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.023921 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.025536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021742 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5185732384 14.1110956312 2 0.5815385275 15.8244683056 3 0.9266211510 25.2146441559 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.374055733748975 @@ 7 2 -104.311090444621186 @@ 7 3 -103.966007821192008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9056 % Double Excitation Contribution : 3.0944 % ||T1||/||T2|| : 5.5961 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 | | 0.937925 | | 7 1 | 1 2 | 17 | | 0.282742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050036 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.064533 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.050577 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.037413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8288 % Double Excitation Contribution : 4.1712 % ||T1||/||T2|| : 4.7931 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 | | -0.287559 | | 7 1 | 1 2 | 17 | | 0.906784 | | 7 1 | 2 2 | 18 | | 0.210979 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053784 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.085434 | | 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.042652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4617 % Double Excitation Contribution : 3.5383 % ||T1||/||T2|| : 5.2213 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 | | -0.206432 | | 7 1 | 2 2 | 18 | | 0.936902 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 7 24 2 1 | 23 24 | 15729 | -0.044022 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.042429 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5094387043 13.8625323145 2 0.5659223110 15.3995294366 3 0.8936774507 24.3182004706 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.383190267840277 @@ 7 2 -104.326706661191054 @@ 7 3 -103.998951521458707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2314 % Double Excitation Contribution (+/-): 0.1794 % / 0.5892 % ||T1||/||T2|| : 11.3626 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 | | 0.885917 | | 7 1 | 1 2 | 17 | | 0.426436 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027754 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.020735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7556 % Double Excitation Contribution (+/-): 0.3214 % / 0.9230 % ||T1||/||T2|| : 8.9083 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 | | -0.439617 | | 7 1 | 1 2 | 17 | | 0.844539 | | 7 1 | 2 2 | 18 | | 0.267550 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.025507 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8182 % Double Excitation Contribution (+/-): 0.3005 % / 0.8814 % ||T1||/||T2|| : 9.1442 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 | | -0.283588 | | 7 1 | 2 2 | 18 | | 0.928323 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.027716 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023921 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021742 ******************************************************************************* -------------------------- 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 0.9376749506 25.5154333451 2 1.0953946380 29.8072043550 3 1.0973987348 29.8617386038 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.954954021545134 @@ 8 2 -103.797234334195679 @@ 8 3 -103.795230237367278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4674 % Double Excitation Contribution : 2.5326 % ||T1||/||T2|| : 6.2036 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 | | 0.984123 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.031971 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.031971 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.038200 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.044783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0179 % Double Excitation Contribution : 3.9821 % ||T1||/||T2|| : 4.9104 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 | | 0.668794 | | 7 2 | 1 1 | 17 | | 0.668794 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.051169 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.051169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1749 % Double Excitation Contribution : 3.8251 % ||T1||/||T2|| : 5.0143 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 | | 0.667356 | | 7 2 | 1 1 | 17 | | -0.667356 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.050934 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.039686 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050934 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.039686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039115 ******************************************************************************* -------------------------- 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 0.9236830810 25.1346952062 2 1.0858318451 29.5469875238 3 1.0981116058 29.8811368098 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.968945891121663 @@ 8 2 -103.806797127076692 @@ 8 3 -103.794517366390807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1414 % / 0.5123 % ||T1||/||T2|| : 12.3284 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 | | 0.986457 | +-----------------------------------------------------------------------------+ | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.021873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6532 % Double Excitation Contribution (+/-): 0.4521 % / 0.8947 % ||T1||/||T2|| : 8.5587 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 | | 0.663727 | | 6 3 | 2 1 | 34 | | -0.210508 | | 7 2 | 1 1 | 17 | | 0.663727 | | 7 2 | 2 1 | 18 | | 0.210508 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.024788 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.024788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5048 % Double Excitation Contribution (+/-): 0.4999 % / 0.9953 % ||T1||/||T2|| : 8.1168 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 | | 0.675513 | | 7 2 | 1 1 | 17 | | -0.675513 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.025796 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.025796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024455 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 : -104.8926289721534175 Iter. 1: Coupled cluster CCSD energy : -104.8977334080061894 Iter. 2: Coupled cluster CCSD energy : -104.9011315057241944 Iter. 3: Coupled cluster CCSD energy : -104.9012079856624240 Iter. 4: Coupled cluster CCSD energy : -104.9011724231748985 Iter. 5: Coupled cluster CCSD energy : -104.9011787138516780 Iter. 6: Coupled cluster CCSD energy : -104.9011793518087075 Iter. 7: Coupled cluster CCSD energy : -104.9011792509551100 Iter. 8: Coupled cluster CCSD energy : -104.9011793167716036 Iter. 9: Coupled cluster CCSD energy : -104.9011793322834620 Iter. 10: Coupled cluster CCSD energy : -104.9011793328077147 CCSD energy converged to within 0.10D-07 is -104.901179332808 Final 2-norm of the CC vector function: 2.49551014D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5582614670 Total RSTAR energy: -104.8926289722 Total CCSD energy: -104.9011793328 +--------------------------------------------+ ! 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 0.5469478761 14.8832087987 2 0.5695834172 15.4991532039 3 0.6676442176 18.1675233209 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.354231456731895 @@ 1 2 -104.331595915648919 @@ 1 3 -104.233535115198393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7695 % Double Excitation Contribution : 4.2305 % ||T1||/||T2|| : 4.7579 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 | | 0.949537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.081967 | | 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.042864 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.053448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195724 Printed all double excitations greater than 0.041136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3510 % Double Excitation Contribution : 3.6490 % ||T1||/||T2|| : 5.1386 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 | | 0.958150 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.086769 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.067542 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196317 Printed all double excitations greater than 0.038204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1602 % Double Excitation Contribution : 4.8398 % ||T1||/||T2|| : 4.4342 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 | | 0.940639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.099774 | | 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.053704 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.062207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043999 -------------------------- 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 0.4777685967 13.0007448494 2 0.5555261053 15.1166342912 3 0.6531183217 17.7722535853 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.423410736065875 @@ 1 2 -104.345653227463188 @@ 1 3 -104.248061011146106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.2610 % / 0.5386 % ||T1||/||T2|| : 11.1381 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 | | 0.817583 | | 5 5 | 1 1 | 85 | | -0.533042 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.025787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.2799 % / 0.9864 % ||T1||/||T2|| : 8.8302 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 | | 0.528602 | | 1 1 | 2 2 | 29 | | -0.279306 | | 5 5 | 1 1 | 85 | | 0.784972 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.046330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.3168 % / 1.0960 % ||T1||/||T2|| : 8.3534 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 | | 0.938909 | | 5 5 | 1 1 | 85 | | 0.256835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.038184 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 ******************************************************************************* -------------------------- 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 0.5252828954 14.2936746859 2 0.6053796344 16.4732178235 3 0.9753063533 26.5394359011 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.375896437398382 @@ 2 2 -104.295799698447297 @@ 2 3 -103.925872979541893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3152 % Double Excitation Contribution : 4.6848 % ||T1||/||T2|| : 4.5106 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 | | 0.961757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.098983 | | 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.044604 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.062365 | | 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.043815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3194 % Double Excitation Contribution : 3.6806 % ||T1||/||T2|| : 5.1156 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 | | 0.963416 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.067415 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066207 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.049347 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0941 % Double Excitation Contribution : 3.9059 % ||T1||/||T2|| : 4.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 1 | 67 | | 0.951146 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.040225 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.074305 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.052231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039526 ******************************************************************************* -------------------------- 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 0.5045153273 13.7285604117 2 0.5648339077 15.3699124763 3 0.8988529948 24.4590341910 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.396664005481725 @@ 2 2 -104.336345425142113 @@ 2 3 -104.002326337961506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.2454 % / 0.9219 % ||T1||/||T2|| : 9.2015 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 | | 0.886392 | | 6 5 | 1 1 | 66 | | 0.416173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034544 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9632 % Double Excitation Contribution (+/-): 0.2207 % / 0.8161 % ||T1||/||T2|| : 9.7699 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 | | -0.420159 | | 6 5 | 1 1 | 66 | | 0.855472 | | 6 5 | 2 1 | 67 | | -0.270425 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9858 % Double Excitation Contribution (+/-): 0.2002 % / 0.8140 % ||T1||/||T2|| : 9.8792 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 | | 0.290443 | | 6 5 | 2 1 | 67 | | 0.928606 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.021211 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033481 | | 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.022197 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.030082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 ******************************************************************************* -------------------------- 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 0.5252828955 14.2936746875 2 0.6053796344 16.4732178241 3 0.9753063533 26.5394359017 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.375896437339534 @@ 3 2 -104.295799698425768 @@ 3 3 -103.925872979521728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3152 % Double Excitation Contribution : 4.6848 % ||T1||/||T2|| : 4.5106 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 | | 0.961757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.098983 | | 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.044604 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.062365 | | 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.043815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3194 % Double Excitation Contribution : 3.6806 % ||T1||/||T2|| : 5.1156 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 | | 0.963416 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.067415 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066207 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.049347 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0941 % Double Excitation Contribution : 3.9059 % ||T1||/||T2|| : 4.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 1 | 67 | | 0.951146 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.040225 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.074305 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.052231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039526 ******************************************************************************* -------------------------- 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 0.5045153274 13.7285604130 2 0.5648339077 15.3699124777 3 0.8988529949 24.4590341916 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.396664005433834 @@ 3 2 -104.336345425089632 @@ 3 3 -104.002326337940900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.2454 % / 0.9219 % ||T1||/||T2|| : 9.2015 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 | | 0.886392 | | 7 5 | 1 1 | 66 | | 0.416173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034544 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9632 % Double Excitation Contribution (+/-): 0.2207 % / 0.8161 % ||T1||/||T2|| : 9.7699 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 | | -0.420159 | | 7 5 | 1 1 | 66 | | 0.855472 | | 7 5 | 2 1 | 67 | | 0.270425 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9858 % Double Excitation Contribution (+/-): 0.2002 % / 0.8140 % ||T1||/||T2|| : 9.8792 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 | | -0.290443 | | 7 5 | 2 1 | 67 | | 0.928606 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.021211 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.033481 | | 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.022197 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.030082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 ******************************************************************************* -------------------------- 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 0.9238363656 25.1388662922 2 1.0443878918 28.4192401891 3 1.0484689974 28.5302927216 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.977342967179410 @@ 4 2 -103.856791440966049 @@ 4 3 -103.852710335365330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4312 % Double Excitation Contribution : 4.5688 % ||T1||/||T2|| : 4.5703 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 | | 0.970561 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.078725 | | 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.045186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5844 % Double Excitation Contribution : 4.4156 % ||T1||/||T2|| : 4.6526 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 | | 0.686096 | | 3 2 | 1 1 | 17 | | 0.686096 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.049816 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.042090 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049816 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.042090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5517 % Double Excitation Contribution : 4.4483 % ||T1||/||T2|| : 4.6347 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 | | 0.686374 | | 3 2 | 1 1 | 17 | | -0.686374 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049742 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042182 ******************************************************************************* -------------------------- 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 0.9180314391 24.9809062074 2 1.0374453790 28.2303248037 3 1.0492303192 28.5510093410 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.983147893662760 @@ 4 2 -103.863733953847458 @@ 4 3 -103.851949013590342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7160 % Double Excitation Contribution (+/-): 0.2595 % / 1.0245 % ||T1||/||T2|| : 8.7681 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 | | 0.984264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.035079 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.022740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5127 % Double Excitation Contribution (+/-): 0.4109 % / 1.0764 % ||T1||/||T2|| : 8.1384 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 | | 0.693342 | | 3 2 | 1 1 | 17 | | 0.693342 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025689 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4316 % Double Excitation Contribution (+/-): 0.4237 % / 1.1447 % ||T1||/||T2|| : 7.9222 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 | | 0.696713 | | 3 2 | 1 1 | 17 | | -0.696713 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025575 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025047 ******************************************************************************* -------------------------- 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 0.5254296988 14.2976694094 2 0.5597411107 15.2313304208 3 0.6633809200 18.0515130911 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.375749634006780 @@ 5 2 -104.341438222127039 @@ 5 3 -104.237798412829761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5533 % Double Excitation Contribution : 4.4467 % ||T1||/||T2|| : 4.6356 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 | | 0.842453 | | 5 1 | 1 2 | 29 | | -0.480280 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.052563 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.067037 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.073428 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.096207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3809 % Double Excitation Contribution : 4.6191 % ||T1||/||T2|| : 4.5441 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 | | 0.473398 | | 1 5 | 2 1 | 90 | | -0.251605 | | 5 1 | 1 2 | 29 | | 0.808311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.078778 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067698 | | 6 1 2 1 | 6 1 1 2 | 62 28 | 3167 | 0.044560 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.045011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1935 % Double Excitation Contribution : 3.8065 % ||T1||/||T2|| : 5.0270 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 | | 0.942889 | | 5 1 | 1 2 | 29 | | 0.223787 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.083062 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.043007 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.068718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039020 ******************************************************************************* -------------------------- 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 0.4795739327 13.0498705403 2 0.5583730336 15.1941031502 3 0.6531439488 17.7729509352 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.421605400088225 @@ 5 2 -104.342806299191906 @@ 5 3 -104.248035384006428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3302 % Double Excitation Contribution (+/-): 0.1329 % / 0.5369 % ||T1||/||T2|| : 12.1776 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 | | 0.827596 | | 5 1 | 1 2 | 29 | | -0.520296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004520 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.004156 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003466 | | 5 1 1 1 | 4 1 2 2 | 32 28 | (+) 3137 | 0.004116 | | 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.003738 | | 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.004898 | | 5 1 1 1 | 8 1 2 2 | 36 28 | (-) 3141 | 0.005502 | | 5 1 1 1 | 11 1 2 2 | 39 28 | (-) 3144 | -0.003987 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.011475 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (+) 3222 | 0.004582 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.010100 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.005625 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010498 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.008428 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003465 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 3226 | -0.003442 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005886 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.003847 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007247 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.006453 | | 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003366 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.014134 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.005954 | | 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.012925 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.006770 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.006987 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008334 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006769 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004444 | | 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.004104 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008334 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006769 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004444 | | 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.004104 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | 0.004206 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.003693 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005059 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003804 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003433 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007073 | | 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | 0.005167 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.006776 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.011712 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | 0.005387 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.007780 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004232 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.006055 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003433 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.006055 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.007073 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006776 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.011712 | | 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | 0.005167 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | 0.005387 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.007780 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004232 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005059 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003804 | | 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | 0.004624 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.007936 | | 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.003700 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.004593 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.007936 | | 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.003700 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.004593 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.012427 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.013271 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.009569 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.011078 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.007038 | | 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | 0.003826 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.006810 | | 6 5 2 5 | 14 6 1 1 | 70 90 | (-) 10305 | 0.003565 | | 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.005110 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.006313 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.013580 | | 1 5 5 5 | 24 2 1 1 | 112 86 | (-) 9887 | -0.007209 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010543 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006335 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.005221 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.009185 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.010705 | | 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005414 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004047 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003999 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.006445 | | 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | 0.003419 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003556 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.007754 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006338 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003442 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | 0.003732 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.006473 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.007776 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.005666 | | 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.003728 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.005737 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007221 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003732 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003999 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006445 | | 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | 0.003419 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | 0.004047 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007754 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006338 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003442 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003556 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.006473 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.007776 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.005666 | | 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.003728 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | 0.003732 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.005737 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007221 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6004 % Double Excitation Contribution (+/-): 0.2919 % / 1.1077 % ||T1||/||T2|| : 8.3933 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 | | 0.524701 | | 1 5 | 2 1 | 90 | | -0.283746 | | 5 1 | 1 2 | 29 | | 0.784877 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.041005 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.028944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9194 % Double Excitation Contribution (+/-): 0.2046 % / 0.8760 % ||T1||/||T2|| : 9.5675 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 | | 0.942776 | | 5 1 | 1 2 | 29 | | 0.257411 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.021023 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.040378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020791 ******************************************************************************* -------------------------- 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 0.5177012190 14.0873667751 2 0.5852509040 15.9254872067 3 0.9284713220 25.2649898718 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.383478113848881 @@ 6 2 -104.315928428856097 @@ 6 3 -103.972708010774468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2345 % Double Excitation Contribution : 3.7655 % ||T1||/||T2|| : 5.0554 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 | | 0.935603 | | 6 1 | 1 2 | 17 | | 0.277403 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050204 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.040980 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.069951 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.058741 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.042588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6265 % Double Excitation Contribution : 4.3735 % ||T1||/||T2|| : 4.6760 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 | | -0.281524 | | 6 1 | 1 2 | 17 | | 0.904767 | | 6 1 | 2 2 | 18 | | -0.223508 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053359 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.085277 | | 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.046981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1469 % Double Excitation Contribution : 3.8531 % ||T1||/||T2|| : 4.9953 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 | | 0.222880 | | 6 1 | 2 2 | 18 | | 0.930950 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.040623 | | 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.046769 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.040412 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.059426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039259 ******************************************************************************* -------------------------- 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 0.5082218854 13.8294209875 2 0.5682280038 15.4622705289 3 0.8946737502 24.3453111590 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.392957447407198 @@ 6 2 -104.332951329057622 @@ 6 3 -104.006505582616057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0935 % Double Excitation Contribution (+/-): 0.1519 % / 0.7546 % ||T1||/||T2|| : 10.4552 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 | | 0.889640 | | 6 1 | 1 2 | 17 | | 0.416518 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.033919 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.024864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7279 % Double Excitation Contribution (+/-): 0.2645 % / 1.0077 % ||T1||/||T2|| : 8.8096 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 | | -0.428067 | | 6 1 | 1 2 | 17 | | 0.845620 | | 6 1 | 2 2 | 18 | | -0.281743 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.026793 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.032194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7082 % Double Excitation Contribution (+/-): 0.2485 % / 1.0433 % ||T1||/||T2|| : 8.7412 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 | | 0.299969 | | 6 1 | 2 2 | 18 | | 0.921930 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026288 | | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030860 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022732 ******************************************************************************* -------------------------- 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 0.5177012190 14.0873667758 2 0.5852509040 15.9254872073 3 0.9284713220 25.2649898721 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.383478113822733 @@ 7 2 -104.315928428832194 @@ 7 3 -103.972708010761366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2345 % Double Excitation Contribution : 3.7655 % ||T1||/||T2|| : 5.0554 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 | | 0.935603 | | 7 1 | 1 2 | 17 | | 0.277403 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050204 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.040980 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.069951 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.058741 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.042588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6265 % Double Excitation Contribution : 4.3735 % ||T1||/||T2|| : 4.6760 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 | | -0.281524 | | 7 1 | 1 2 | 17 | | 0.904767 | | 7 1 | 2 2 | 18 | | 0.223508 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053359 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.085277 | | 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.046981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1469 % Double Excitation Contribution : 3.8531 % ||T1||/||T2|| : 4.9953 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 | | -0.222880 | | 7 1 | 2 2 | 18 | | 0.930950 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.046769 | | 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | 0.040623 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.040412 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039259 ******************************************************************************* -------------------------- 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 0.5082218854 13.8294209875 2 0.5682280038 15.4622705303 3 0.8946737502 24.3453111596 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.392957447408634 @@ 7 2 -104.332951329006320 @@ 7 3 -104.006505582595750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0935 % Double Excitation Contribution (+/-): 0.1519 % / 0.7546 % ||T1||/||T2|| : 10.4552 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 | | 0.889640 | | 7 1 | 1 2 | 17 | | 0.416518 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.033919 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.024864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7279 % Double Excitation Contribution (+/-): 0.2645 % / 1.0077 % ||T1||/||T2|| : 8.8096 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 | | -0.428067 | | 7 1 | 1 2 | 17 | | 0.845620 | | 7 1 | 2 2 | 18 | | 0.281743 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.026793 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.032194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7082 % Double Excitation Contribution (+/-): 0.2485 % / 1.0433 % ||T1||/||T2|| : 8.7412 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 | | -0.299969 | | 7 1 | 2 2 | 18 | | 0.921930 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026288 | | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030860 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022732 ******************************************************************************* -------------------------- 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 0.9329993571 25.3882039748 2 1.0977520757 29.8713534978 3 1.1017008549 29.9788052482 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.968179975666644 @@ 8 2 -103.803427257157693 @@ 8 3 -103.799478477869741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2323 % Double Excitation Contribution : 3.7677 % ||T1||/||T2|| : 5.0538 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 | | 0.977739 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.044543 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.056439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3785 % Double Excitation Contribution : 4.6215 % ||T1||/||T2|| : 4.5429 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 | | 0.662234 | | 7 2 | 1 1 | 17 | | 0.662234 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.044508 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.044508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0643 % Double Excitation Contribution : 3.9357 % ||T1||/||T2|| : 4.9405 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 | | 0.663083 | | 6 3 | 2 1 | 34 | | -0.197435 | | 7 2 | 1 1 | 17 | | -0.663083 | | 7 2 | 2 1 | 18 | | -0.197435 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.044183 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.044183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039677 ******************************************************************************* -------------------------- 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 0.9191080773 25.0102030215 2 1.0893605909 29.6430095818 3 1.0999004490 29.9298137117 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.982071255520850 @@ 8 2 -103.811818741921073 @@ 8 3 -103.801278883761299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.1297 % / 0.8058 % ||T1||/||T2|| : 10.2906 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 | | 0.985580 | +-----------------------------------------------------------------------------+ | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.029223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7153 % Double Excitation Contribution (+/-): 0.3416 % / 0.9431 % ||T1||/||T2|| : 8.7659 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 | | 0.659709 | | 6 3 | 2 1 | 34 | | -0.224137 | | 7 2 | 1 1 | 17 | | 0.659709 | | 7 2 | 2 1 | 18 | | 0.224137 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008242 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007515 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.005624 | | 6 3 1 1 | 16 1 1 1 | 16 1 | (-) 6226 | -0.004559 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006458 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.005228 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007867 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008417 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004654 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.012102 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.004986 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005475 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007835 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004541 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004567 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.005693 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.012652 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.007624 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005693 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.013300 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005935 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.011051 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.005618 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004936 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004534 | | 7 2 1 1 | 16 1 1 1 | 16 1 | (-) 12949 | -0.004559 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006458 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.005228 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.012102 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.004986 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005475 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007835 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004541 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007867 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.008417 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004567 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.012652 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.007624 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004654 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004936 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004534 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005935 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.011051 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005618 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.013300 | | 8 1 1 1 | 1 6 1 2 | 1 33 | (-) 21449 | 0.004748 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (+) 21453 | 0.005195 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.007831 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004931 | | 8 1 1 1 | 8 6 1 2 | 8 33 | (-) 21456 | 0.004540 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005675 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.005547 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011319 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.010445 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005266 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.017558 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.021980 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007897 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010476 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.013741 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.017013 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.018946 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.011115 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013920 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.007304 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.009622 | | 6 1 3 1 | 4 6 1 2 | 36 33 | (-) 21484 | -0.004688 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.006437 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007961 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013105 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.012180 | | 8 2 1 2 | 1 11 1 1 | 1 65 | (-) 23241 | 0.004748 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (+) 23245 | 0.005195 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.007831 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004931 | | 8 2 1 2 | 8 11 1 1 | 8 65 | (-) 23248 | 0.004540 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.005624 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005266 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013105 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.012180 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005675 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.017558 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.021980 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007897 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010476 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.013741 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.017013 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.005547 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.018946 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.011115 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013920 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007304 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.009622 | | 6 2 3 2 | 4 11 1 1 | 36 65 | (-) 23276 | -0.004688 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006437 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007961 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008242 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011319 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007515 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.010445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.004534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3979 % Double Excitation Contribution (+/-): 0.3943 % / 1.2079 % ||T1||/||T2|| : 7.8369 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 | | 0.670172 | | 6 3 | 2 1 | 34 | | -0.202603 | | 7 2 | 1 1 | 17 | | -0.670172 | | 7 2 | 2 1 | 18 | | -0.202603 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008502 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007834 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006147 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006724 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.005394 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005558 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007978 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.005103 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.017387 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005978 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005558 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007978 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.005581 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.020175 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.005103 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.014850 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.007290 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.010117 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011907 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.009680 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015238 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008036 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.009680 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008775 | | 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | 0.005764 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.013869 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.006162 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.011551 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005893 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.005352 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.006223 | | 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.005125 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006724 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.005394 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.017387 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.005978 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005558 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.007978 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.020175 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.014850 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.007290 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005558 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.007978 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011907 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015238 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008036 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008775 | | 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | -0.005764 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.006162 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.011551 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005893 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.013869 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.005352 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.006223 | | 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.005125 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (+) 21453 | -0.005331 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008009 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.005742 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005657 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.011912 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.011047 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005277 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.018087 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.022547 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.008022 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010640 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.014067 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.017343 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.019552 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.011239 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.014420 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007440 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.009744 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006384 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008215 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.013406 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.012421 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (+) 23245 | 0.005331 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008009 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006147 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005277 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013406 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.012421 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005742 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018087 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.022547 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.008022 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010640 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.014067 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.017343 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.005657 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.019552 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.011239 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.014420 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007440 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.009744 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006384 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008215 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008502 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011912 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007834 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.011047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.005063 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 : -104.9011793328077147 Iter. 1: Coupled cluster CC3 energy : -104.9096084175266128 Iter. 2: Coupled cluster CC3 energy : -104.9097239883643056 Iter. 3: Coupled cluster CC3 energy : -104.9098520497045257 Iter. 4: Coupled cluster CC3 energy : -104.9098700394511070 Iter. 5: Coupled cluster CC3 energy : -104.9098648596573184 Iter. 6: Coupled cluster CC3 energy : -104.9098648897412716 Iter. 7: Coupled cluster CC3 energy : -104.9098651581953305 Iter. 8: Coupled cluster CC3 energy : -104.9098651139263012 Iter. 9: Coupled cluster CC3 energy : -104.9098651159409599 CC3 energy converged to within 0.10D-07 is -104.909865115941 Final 2-norm of the CC vector function: 2.26202244D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5582614670 Total RSTAR energy: -104.9011793328 Total CC3 energy: -104.9098651159 +--------------------------------------------+ ! 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= 0.667644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5431604266 14.7801470571 2 0.5687396021 15.4761918289 3 0.6639808461 18.0678379116 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.366704689293627 @@ 1 2 -104.341125513813267 @@ 1 3 -104.245884269827769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4244 % Double Excitation Contribution : 5.5756 % ||T1||/||T2|| : 4.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.944987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.104399 | | 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048192 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4644 % Double Excitation Contribution : 4.5356 % ||T1||/||T2|| : 4.5878 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 | | 0.956527 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.102657 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.078441 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.052075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5957 % Double Excitation Contribution : 6.4043 % ||T1||/||T2|| : 3.8229 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 | | 0.933440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.124422 | | 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.059836 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.077345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.193490 Printed all double excitations greater than 0.050613 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= 0.663981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543154 14.779983 2 0.568737 15.476126 3 0.663984 18.067929 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.245880939028979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4244 % Double Excitation Contribution : 5.5756 % ||T1||/||T2|| : 4.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.944991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.104399 | | 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048192 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4657 % Double Excitation Contribution : 4.5343 % ||T1||/||T2|| : 4.5885 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 | | 0.956535 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.102633 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.078419 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.052064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5977 % Double Excitation Contribution : 6.4023 % ||T1||/||T2|| : 3.8235 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 | | 0.933450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.124392 | | 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.059831 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.077324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.193492 Printed all double excitations greater than 0.050606 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= 0.568737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543208 14.781439 2 0.568682 15.474629 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.341182938465039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4732 % Double Excitation Contribution : 5.5268 % ||T1||/||T2|| : 4.1344 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 | | 0.945383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.103512 | | 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048052 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4997 % Double Excitation Contribution : 4.5003 % ||T1||/||T2|| : 4.6066 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 | | 0.956694 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.101880 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.077970 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.051971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042428 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543220 14.781778 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.366644759386659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4853 % Double Excitation Contribution : 5.5147 % ||T1||/||T2|| : 4.1393 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 | | 0.945446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.103291 | | 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048015 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046967 -------------------------- 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= 0.653118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4778321993 13.0024755637 2 0.5542267393 15.0812767433 3 0.6506331033 17.7046273548 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.432032916616237 @@ 1 2 -104.355638376611481 @@ 1 3 -104.259232012598389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9788 % Double Excitation Contribution (+/-): 0.3631 % / 0.6581 % ||T1||/||T2|| : 9.8450 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 | | 0.824756 | | 5 5 | 1 1 | 85 | | -0.520284 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.033223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3399 % Double Excitation Contribution (+/-): 0.3658 % / 1.2943 % ||T1||/||T2|| : 7.6966 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 | | 0.507504 | | 1 1 | 2 2 | 29 | | -0.277468 | | 5 5 | 1 1 | 85 | | 0.796622 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1230 % Double Excitation Contribution (+/-): 0.4223 % / 1.4547 % ||T1||/||T2|| : 7.2303 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 | | 0.936572 | | 5 5 | 1 1 | 85 | | 0.256922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.048749 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.046123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027401 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= 0.650633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477827 13.002338 2 0.554220 15.081103 3 0.650626 17.704431 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.259239229336941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9788 % Double Excitation Contribution (+/-): 0.3631 % / 0.6581 % ||T1||/||T2|| : 9.8449 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 | | 0.824763 | | 5 5 | 1 1 | 85 | | -0.520274 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.033223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3399 % Double Excitation Contribution (+/-): 0.3658 % / 1.2943 % ||T1||/||T2|| : 7.6966 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 | | 0.507494 | | 1 1 | 2 2 | 29 | | -0.277475 | | 5 5 | 1 1 | 85 | | 0.796626 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1230 % Double Excitation Contribution (+/-): 0.4223 % / 1.4547 % ||T1||/||T2|| : 7.2303 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 | | 0.936571 | | 5 5 | 1 1 | 85 | | 0.256922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.048749 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.046123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027401 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= 0.554220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477778 13.000996 2 0.554222 15.081160 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.355642671293040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9862 % Double Excitation Contribution (+/-): 0.3592 % / 0.6545 % ||T1||/||T2|| : 9.8813 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 | | 0.824557 | | 5 5 | 1 1 | 85 | | -0.520673 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.032922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3540 % Double Excitation Contribution (+/-): 0.3629 % / 1.2832 % ||T1||/||T2|| : 7.7299 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 | | 0.508149 | | 1 1 | 2 2 | 29 | | -0.277534 | | 5 5 | 1 1 | 85 | | 0.796286 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477741 12.999991 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.432124237670251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9915 % Double Excitation Contribution (+/-): 0.3564 % / 0.6521 % ||T1||/||T2|| : 9.9075 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 | | 0.824580 | | 5 5 | 1 1 | 85 | | -0.520693 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.032677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020085 ******************************************************************************* -------------------------- 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= 0.975306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5223319183 14.2133745128 2 0.6051976540 16.4682658852 3 0.9734865219 26.4899157694 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.387533197686309 @@ 2 2 -104.304667461968393 @@ 2 3 -103.936378594086932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5946 % Double Excitation Contribution : 6.4054 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.080387 | | 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.051511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193489 Printed all double excitations greater than 0.050618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | | 0.958718 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5815 % Double Excitation Contribution : 5.4185 % ||T1||/||T2|| : 4.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 1 | 67 | | 0.944086 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058968 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.105720 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.057155 | | 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 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= 0.973487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522330 14.213335 2 0.605196 16.468215 3 0.973488 26.489943 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.936377592575994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5946 % Double Excitation Contribution : 6.4054 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.080387 | | 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.051511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193489 Printed all double excitations greater than 0.050618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | | 0.958718 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5815 % Double Excitation Contribution : 5.4185 % ||T1||/||T2|| : 4.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 1 | 67 | | 0.944086 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058967 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.105719 | | 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.057155 | | 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 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= 0.605196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522438 14.216252 2 0.605032 16.463761 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= 0.605032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522438 14.216249 2 0.605032 16.463757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.304833153966229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8437 % Double Excitation Contribution : 6.1563 % ||T1||/||T2|| : 3.9043 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 | | 0.955006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.124239 | | 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049937 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.077407 | | 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.050503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4425 % Double Excitation Contribution : 4.5575 % ||T1||/||T2|| : 4.5762 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 | | 0.959338 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.081984 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.076746 | | 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054311 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522460 14.216867 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.387404833935776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8889 % Double Excitation Contribution : 6.1111 % ||T1||/||T2|| : 3.9197 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 | | 0.955228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.123412 | | 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049815 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.076878 | | 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.050314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049441 ******************************************************************************* -------------------------- 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= 0.898853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5037742862 13.7083956566 2 0.5643572283 15.3569413712 3 0.8976507597 24.4263197089 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.406090829749942 @@ 2 2 -104.345507887630461 @@ 2 3 -104.012214356227105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3473 % / 1.2360 % ||T1||/||T2|| : 7.8841 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 | | 0.894936 | | 6 5 | 1 1 | 66 | | 0.393885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.2830 % / 1.0530 % ||T1||/||T2|| : 8.5934 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 | | -0.392282 | | 6 5 | 1 1 | 66 | | 0.865696 | | 6 5 | 2 1 | 67 | | -0.274575 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042248 | | 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.3260 % / 1.1343 % ||T1||/||T2|| : 8.2148 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 | | 0.288544 | | 6 5 | 2 1 | 67 | | 0.926736 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.034817 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.049533 | | 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.038434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 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= 0.897651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503770 13.708290 2 0.564354 15.356866 3 0.897649 24.426283 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 -104.012215715606672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3473 % / 1.2360 % ||T1||/||T2|| : 7.8841 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 | | 0.894941 | | 6 5 | 1 1 | 66 | | 0.393875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2830 % / 1.0530 % ||T1||/||T2|| : 8.5935 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 | | -0.392269 | | 6 5 | 1 1 | 66 | | 0.865702 | | 6 5 | 2 1 | 67 | | -0.274574 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042249 | | 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.3260 % / 1.1342 % ||T1||/||T2|| : 8.2148 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 | | 0.288538 | | 6 5 | 2 1 | 67 | | 0.926738 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.034817 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.049533 | | 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 | | 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.038434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 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= 0.564354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503661 13.705325 2 0.564297 15.355291 Converged root to diff. 0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.345568545521417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4694 % Double Excitation Contribution (+/-): 0.3341 % / 1.1966 % ||T1||/||T2|| : 8.0207 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 | | 0.894224 | | 6 5 | 1 1 | 66 | | 0.396028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043799 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6995 % Double Excitation Contribution (+/-): 0.2758 % / 1.0247 % ||T1||/||T2|| : 8.7117 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 | | -0.394623 | | 6 5 | 1 1 | 66 | | 0.865027 | | 6 5 | 2 1 | 67 | | -0.273951 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.041154 | | 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022808 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503646 13.704898 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.406219376225110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4769 % Double Excitation Contribution (+/-): 0.3321 % / 1.1910 % ||T1||/||T2|| : 8.0410 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 | | 0.894266 | | 6 5 | 1 1 | 66 | | 0.396036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043589 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024682 ******************************************************************************* -------------------------- 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= 0.975306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5223319182 14.2133745117 2 0.6051976540 16.4682658851 3 0.9734865219 26.4899157698 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.387533197725105 @@ 3 2 -104.304667461973395 @@ 3 3 -103.936378594072977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5946 % Double Excitation Contribution : 6.4054 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.080387 | | 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.051511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193489 Printed all double excitations greater than 0.050618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | | 0.958718 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5815 % Double Excitation Contribution : 5.4185 % ||T1||/||T2|| : 4.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 1 | 67 | | 0.944086 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.058968 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.105720 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.057155 | | 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 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= 0.973487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522330 14.213335 2 0.605196 16.468215 3 0.973488 26.489943 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.936377592562010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5946 % Double Excitation Contribution : 6.4054 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.080387 | | 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.051511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193489 Printed all double excitations greater than 0.050618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | | 0.958718 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5815 % Double Excitation Contribution : 5.4185 % ||T1||/||T2|| : 4.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 1 | 67 | | 0.944086 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.058967 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.105719 | | 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.057155 | | 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 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= 0.605196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522438 14.216252 2 0.605032 16.463761 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= 0.605032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522438 14.216249 2 0.605032 16.463757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.304833153967948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8437 % Double Excitation Contribution : 6.1563 % ||T1||/||T2|| : 3.9043 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 | | 0.955006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.124239 | | 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049937 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.077407 | | 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.050503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4425 % Double Excitation Contribution : 4.5575 % ||T1||/||T2|| : 4.5762 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 | | 0.959338 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.081984 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.076746 | | 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054311 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522460 14.216867 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.387404833955813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8889 % Double Excitation Contribution : 6.1111 % ||T1||/||T2|| : 3.9197 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 | | 0.955228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.123412 | | 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049815 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.076878 | | 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.050314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049441 ******************************************************************************* -------------------------- 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= 0.898853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5037742862 13.7083956562 2 0.5643572283 15.3569413709 3 0.8976507597 24.4263197092 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.406090829765787 @@ 3 2 -104.345507887641674 @@ 3 3 -104.012214356216191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3473 % / 1.2360 % ||T1||/||T2|| : 7.8841 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 | | 0.894936 | | 7 5 | 1 1 | 66 | | 0.393885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.2830 % / 1.0530 % ||T1||/||T2|| : 8.5934 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 | | -0.392282 | | 7 5 | 1 1 | 66 | | 0.865696 | | 7 5 | 2 1 | 67 | | 0.274575 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042248 | | 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.3260 % / 1.1343 % ||T1||/||T2|| : 8.2148 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 | | -0.288544 | | 7 5 | 2 1 | 67 | | 0.926736 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.034817 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.049533 | | 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.038434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 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= 0.897651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503770 13.708290 2 0.564354 15.356866 3 0.897649 24.426283 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 -104.012215715595772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3473 % / 1.2360 % ||T1||/||T2|| : 7.8841 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 | | 0.894941 | | 7 5 | 1 1 | 66 | | 0.393875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2830 % / 1.0530 % ||T1||/||T2|| : 8.5935 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 | | -0.392269 | | 7 5 | 1 1 | 66 | | 0.865702 | | 7 5 | 2 1 | 67 | | 0.274574 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042249 | | 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.3260 % / 1.1342 % ||T1||/||T2|| : 8.2148 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 | | -0.288538 | | 7 5 | 2 1 | 67 | | 0.926738 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.034817 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.049533 | | 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 | | 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.038434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 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= 0.564354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503661 13.705325 2 0.564297 15.355291 Converged root to diff. 0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.345568545526277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4694 % Double Excitation Contribution (+/-): 0.3341 % / 1.1966 % ||T1||/||T2|| : 8.0207 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 | | 0.894224 | | 7 5 | 1 1 | 66 | | 0.396028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043799 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6995 % Double Excitation Contribution (+/-): 0.2758 % / 1.0247 % ||T1||/||T2|| : 8.7117 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 | | -0.394623 | | 7 5 | 1 1 | 66 | | 0.865027 | | 7 5 | 2 1 | 67 | | 0.273951 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.041154 | | 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022808 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503646 13.704898 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.406219376231419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4769 % Double Excitation Contribution (+/-): 0.3321 % / 1.1910 % ||T1||/||T2|| : 8.0410 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 | | 0.894266 | | 7 5 | 1 1 | 66 | | 0.396036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043589 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024682 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.048469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9210055530 25.0618359633 2 1.0405128508 28.3137949594 3 1.0447003248 28.4277419232 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.988859562900146 @@ 4 2 -103.869352265107651 @@ 4 3 -103.865164791112633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9029 % Double Excitation Contribution : 6.0971 % ||T1||/||T2|| : 3.9244 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 | | 0.962791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097697 | | 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7302 % Double Excitation Contribution : 6.2698 % ||T1||/||T2|| : 3.8665 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 | | 0.679384 | | 3 2 | 1 1 | 17 | | 0.679384 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066793 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054835 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066793 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193629 Printed all double excitations greater than 0.050079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7071 % Double Excitation Contribution : 6.2929 % ||T1||/||T2|| : 3.8589 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 | | 0.679706 | | 3 2 | 1 1 | 17 | | -0.679706 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.066634 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.054874 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066634 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193605 Printed all double excitations greater than 0.050171 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.044700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.921004 25.061806 2 1.040515 28.313856 3 1.044695 28.427588 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.865170442197140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9029 % Double Excitation Contribution : 6.0971 % ||T1||/||T2|| : 3.9244 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 | | 0.962791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097697 | | 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7326 % Double Excitation Contribution : 6.2674 % ||T1||/||T2|| : 3.8673 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 | | 0.679393 | | 3 2 | 1 1 | 17 | | 0.679393 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066769 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054815 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066769 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193631 Printed all double excitations greater than 0.050069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7071 % Double Excitation Contribution : 6.2929 % ||T1||/||T2|| : 3.8589 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 | | 0.679706 | | 3 2 | 1 1 | 17 | | -0.679706 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.066634 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.054874 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066634 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193605 Printed all double excitations greater than 0.050171 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= 1.040515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.921010 25.061952 2 1.040518 28.313922 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.869347587868077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9067 % Double Excitation Contribution : 6.0933 % ||T1||/||T2|| : 3.9257 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 | | 0.962811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097647 | | 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7359 % Double Excitation Contribution : 6.2641 % ||T1||/||T2|| : 3.8683 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 | | 0.679406 | | 3 2 | 1 1 | 17 | | 0.679406 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066734 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054787 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066734 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193635 Printed all double excitations greater than 0.050056 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.921010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.921062 25.063362 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.988803499203598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9767 % Double Excitation Contribution : 6.0233 % ||T1||/||T2|| : 3.9499 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 | | 0.963166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.096868 | | 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049085 ******************************************************************************* -------------------------- 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= 1.049230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9163466545 24.9350608858 2 1.0341899217 28.1417393065 3 1.0452400316 28.4424280910 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.993518461415036 @@ 4 2 -103.875675194203978 @@ 4 3 -103.864625084361066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2518 % Double Excitation Contribution (+/-): 0.3741 % / 1.3741 % ||T1||/||T2|| : 7.4967 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 | | 0.982178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044547 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8323 % Double Excitation Contribution (+/-): 0.6386 % / 1.5291 % ||T1||/||T2|| : 6.7180 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 | | 0.690913 | | 3 2 | 1 1 | 17 | | 0.690913 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034468 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6390 % Double Excitation Contribution (+/-): 0.6554 % / 1.7055 % ||T1||/||T2|| : 6.4308 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 | | 0.693887 | | 3 2 | 1 1 | 17 | | -0.693887 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.034577 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030731 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= 1.045240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916337 24.934811 2 1.034174 28.141304 3 1.045224 28.441994 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.864641027833770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2518 % Double Excitation Contribution (+/-): 0.3741 % / 1.3741 % ||T1||/||T2|| : 7.4967 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 | | 0.982178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044547 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8323 % Double Excitation Contribution (+/-): 0.6386 % / 1.5291 % ||T1||/||T2|| : 6.7180 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 | | 0.690913 | | 3 2 | 1 1 | 17 | | 0.690913 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034468 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6390 % Double Excitation Contribution (+/-): 0.6554 % / 1.7055 % ||T1||/||T2|| : 6.4308 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 | | 0.693887 | | 3 2 | 1 1 | 17 | | -0.693887 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.034577 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030731 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= 1.034174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916350 24.935152 2 1.034194 28.141851 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.875671096462611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2537 % Double Excitation Contribution (+/-): 0.3736 % / 1.3728 % ||T1||/||T2|| : 7.5009 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 | | 0.982188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044507 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8362 % Double Excitation Contribution (+/-): 0.6373 % / 1.5266 % ||T1||/||T2|| : 6.7241 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 | | 0.690929 | | 3 2 | 1 1 | 17 | | 0.690929 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034415 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029420 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916363 24.935501 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.993502272779324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2762 % Double Excitation Contribution (+/-): 0.3670 % / 1.3568 % ||T1||/||T2|| : 7.5506 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 | | 0.982287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044077 | | 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026259 ******************************************************************************* -------------------------- 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= 0.663381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5239013017 14.2560796095 2 0.5569811177 15.1562271926 3 0.6627061381 18.0331513412 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.385963814211635 @@ 5 2 -104.352883998198095 @@ 5 3 -104.247158977875472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4783 % Double Excitation Contribution : 5.5217 % ||T1||/||T2|| : 4.1365 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 | | 0.826269 | | 5 1 | 1 2 | 29 | | -0.496450 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062545 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.081379 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079694 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.110535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194400 Printed all double excitations greater than 0.046996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9373 % Double Excitation Contribution : 6.0627 % ||T1||/||T2|| : 3.9363 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 | | 0.500559 | | 1 5 | 2 1 | 90 | | -0.239430 | | 5 1 | 1 2 | 29 | | 0.786623 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.093433 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082508 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.062195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2360 % Double Excitation Contribution : 4.7640 % ||T1||/||T2|| : 4.4711 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 | | 0.941218 | | 5 1 | 1 2 | 29 | | 0.211016 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.095586 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049181 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.083741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043653 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= 0.662706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523901 14.256077 2 0.556981 15.156219 3 0.662706 18.033138 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.247159465614232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4783 % Double Excitation Contribution : 5.5217 % ||T1||/||T2|| : 4.1365 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 | | 0.826269 | | 5 1 | 1 2 | 29 | | -0.496449 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062545 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.081379 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079694 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.110535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194400 Printed all double excitations greater than 0.046996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9373 % Double Excitation Contribution : 6.0627 % ||T1||/||T2|| : 3.9363 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 | | 0.500558 | | 1 5 | 2 1 | 90 | | -0.239432 | | 5 1 | 1 2 | 29 | | 0.786624 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.093433 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082508 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.062194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2360 % Double Excitation Contribution : 4.7640 % ||T1||/||T2|| : 4.4711 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 | | 0.941218 | | 5 1 | 1 2 | 29 | | 0.211017 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.095586 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049181 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.083741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043653 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= 0.556981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523919 14.256575 2 0.557024 15.157404 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.352840742226164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5186 % Double Excitation Contribution : 5.4814 % ||T1||/||T2|| : 4.1525 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 | | 0.826653 | | 5 1 | 1 2 | 29 | | -0.496239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062178 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080844 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079462 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.109976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9941 % Double Excitation Contribution : 6.0059 % ||T1||/||T2|| : 3.9560 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 | | 0.500006 | | 1 5 | 2 1 | 90 | | -0.239638 | | 5 1 | 1 2 | 29 | | 0.787268 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.092788 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081841 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.061528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193901 Printed all double excitations greater than 0.049014 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523925 14.256733 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.385939794754563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5301 % Double Excitation Contribution : 5.4699 % ||T1||/||T2|| : 4.1571 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 | | 0.826696 | | 5 1 | 1 2 | 29 | | -0.496284 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062083 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080699 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079395 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.109807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046776 ******************************************************************************* -------------------------- 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= 0.653144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4802731253 13.0688965374 2 0.5563553080 15.1391980446 3 0.6527767230 17.7629582133 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.429591990671625 @@ 5 2 -104.353509807892465 @@ 5 3 -104.257088392923450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1698 % Double Excitation Contribution (+/-): 0.1645 % / 0.6657 % ||T1||/||T2|| : 10.9294 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 | | 0.823739 | | 5 1 | 1 2 | 29 | | -0.524793 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.3867 % / 1.4756 % ||T1||/||T2|| : 7.2592 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 | | 0.533174 | | 1 5 | 2 1 | 90 | | -0.271081 | | 5 1 | 1 2 | 29 | | 0.780781 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.052340 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.2599 % / 1.1153 % ||T1||/||T2|| : 8.4686 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 | | 0.946807 | | 5 1 | 1 2 | 29 | | 0.239068 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.024412 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.048974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 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= 0.652777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480273 13.068880 2 0.556354 15.139169 3 0.652776 17.762938 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.257089152595711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1698 % Double Excitation Contribution (+/-): 0.1645 % / 0.6657 % ||T1||/||T2|| : 10.9294 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 | | 0.823738 | | 5 1 | 1 2 | 29 | | -0.524795 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.3867 % / 1.4756 % ||T1||/||T2|| : 7.2592 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 | | 0.533176 | | 1 5 | 2 1 | 90 | | -0.271080 | | 5 1 | 1 2 | 29 | | 0.780780 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.052340 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.2599 % / 1.1153 % ||T1||/||T2|| : 8.4686 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 | | 0.946807 | | 5 1 | 1 2 | 29 | | 0.239067 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.024412 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.048974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 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= 0.556354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480216 13.067353 2 0.556374 15.139693 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.353491613224747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.1636 % / 0.6614 % ||T1||/||T2|| : 10.9643 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 | | 0.823741 | | 5 1 | 1 2 | 29 | | -0.524853 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1542 % Double Excitation Contribution (+/-): 0.3838 % / 1.4620 % ||T1||/||T2|| : 7.2923 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 | | 0.533167 | | 1 5 | 2 1 | 90 | | -0.271241 | | 5 1 | 1 2 | 29 | | 0.780837 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.051889 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027172 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480177 13.066280 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.429688158470228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1629 % / 0.6582 % ||T1||/||T2|| : 10.9904 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 | | 0.823724 | | 5 1 | 1 2 | 29 | | -0.524922 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018123 ******************************************************************************* -------------------------- 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= 0.928471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177157637 14.0877625579 2 0.5826311185 15.8541992185 3 0.9255319263 25.1850048452 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.392149352229524 @@ 6 2 -104.327233997428408 @@ 6 3 -103.984333189638008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2740 % Double Excitation Contribution : 4.7260 % ||T1||/||T2|| : 4.4899 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 | | 0.928724 | | 6 1 | 1 2 | 17 | | 0.282871 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058487 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045918 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.085782 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.068097 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.046348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1208 % Double Excitation Contribution : 5.8792 % ||T1||/||T2|| : 4.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.288518 | | 6 1 | 1 2 | 17 | | 0.895261 | | 6 1 | 2 2 | 18 | | -0.219449 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.068839 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.110246 | | 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.053168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7875 % Double Excitation Contribution : 5.2125 % ||T1||/||T2|| : 4.2643 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 | | 0.212729 | | 6 1 | 2 2 | 18 | | 0.926260 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.055398 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.057575 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.088196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045662 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= 0.925532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517713 14.087693 2 0.582629 15.854141 3 0.925532 25.185007 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 -103.984333108086972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2740 % Double Excitation Contribution : 4.7260 % ||T1||/||T2|| : 4.4899 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 | | 0.928725 | | 6 1 | 1 2 | 17 | | 0.282869 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058487 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045918 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.085782 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.068098 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.046348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1208 % Double Excitation Contribution : 5.8792 % ||T1||/||T2|| : 4.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.288517 | | 6 1 | 1 2 | 17 | | 0.895260 | | 6 1 | 2 2 | 18 | | -0.219453 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.068838 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.110245 | | 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.053168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7875 % Double Excitation Contribution : 5.2125 % ||T1||/||T2|| : 4.2643 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 | | 0.212725 | | 6 1 | 2 2 | 18 | | 0.926261 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.055398 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.057575 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.088195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045662 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= 0.582629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517575 14.083920 2 0.582711 15.856363 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.327154482098635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3905 % Double Excitation Contribution : 4.6095 % ||T1||/||T2|| : 4.5491 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 | | 0.929411 | | 6 1 | 1 2 | 17 | | 0.282707 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057587 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045470 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.083585 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066760 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.045924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3125 % Double Excitation Contribution : 5.6875 % ||T1||/||T2|| : 4.0721 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 | | -0.288300 | | 6 1 | 1 2 | 17 | | 0.896297 | | 6 1 | 2 2 | 18 | | -0.219829 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.066532 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.106803 | | 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517555 14.083386 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.392310185127045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4089 % Double Excitation Contribution : 4.5911 % ||T1||/||T2|| : 4.5586 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 | | 0.929501 | | 6 1 | 1 2 | 17 | | 0.282737 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057454 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045388 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.083234 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066558 | | 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.045857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042854 ******************************************************************************* -------------------------- 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= 0.894674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089942008 13.8504367587 2 0.5664383176 15.4135706917 3 0.8913869004 24.2558714278 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.400870915138839 @@ 6 2 -104.343426798330498 @@ 6 3 -104.018478215493488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.1991 % / 0.9592 % ||T1||/||T2|| : 9.2375 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 | | 0.887147 | | 6 1 | 1 2 | 17 | | 0.418493 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022888 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041917 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.029107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2954 % Double Excitation Contribution (+/-): 0.3537 % / 1.3509 % ||T1||/||T2|| : 7.5936 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 | | -0.436746 | | 6 1 | 1 2 | 17 | | 0.839751 | | 6 1 | 2 2 | 18 | | -0.278456 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.034307 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.041963 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1750 % Double Excitation Contribution (+/-): 0.3483 % / 1.4767 % ||T1||/||T2|| : 7.3345 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 | | 0.291398 | | 6 1 | 2 2 | 18 | | 0.921572 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033311 | | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.037036 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.043594 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027018 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= 0.891387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508986 13.850226 2 0.566428 15.413301 3 0.891380 24.255695 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 -104.018484688754953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.1991 % / 0.9592 % ||T1||/||T2|| : 9.2374 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 | | 0.887138 | | 6 1 | 1 2 | 17 | | 0.418512 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022889 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041916 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.029107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2954 % Double Excitation Contribution (+/-): 0.3537 % / 1.3509 % ||T1||/||T2|| : 7.5936 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 | | -0.436751 | | 6 1 | 1 2 | 17 | | 0.839752 | | 6 1 | 2 2 | 18 | | -0.278446 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.034307 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.041963 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1750 % Double Excitation Contribution (+/-): 0.3483 % / 1.4766 % ||T1||/||T2|| : 7.3346 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 | | 0.291379 | | 6 1 | 2 2 | 18 | | 0.921578 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033312 | | 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.037036 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.043594 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.031077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027018 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= 0.566428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508770 13.844336 2 0.566458 15.414104 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.343407196505268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8720 % Double Excitation Contribution (+/-): 0.1933 % / 0.9348 % ||T1||/||T2|| : 9.3622 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 | | 0.887029 | | 6 1 | 1 2 | 17 | | 0.419083 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022282 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040835 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3467 % Double Excitation Contribution (+/-): 0.3434 % / 1.3099 % ||T1||/||T2|| : 7.7127 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 | | -0.435981 | | 6 1 | 1 2 | 17 | | 0.840396 | | 6 1 | 2 2 | 18 | | -0.278618 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.033292 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.040676 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025716 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508737 13.843450 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.401127655900552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8759 % Double Excitation Contribution (+/-): 0.1924 % / 0.9316 % ||T1||/||T2|| : 9.3789 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 | | 0.887035 | | 6 1 | 1 2 | 17 | | 0.419131 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022207 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040712 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021204 ******************************************************************************* -------------------------- 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= 0.928471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177157637 14.0877625577 2 0.5826311185 15.8541992183 3 0.9255319263 25.1850048455 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.392149352235762 @@ 7 2 -104.327233997435769 @@ 7 3 -103.984333189629083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2740 % Double Excitation Contribution : 4.7260 % ||T1||/||T2|| : 4.4899 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 | | 0.928724 | | 7 1 | 1 2 | 17 | | 0.282871 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058487 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045918 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.085782 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.068097 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.046348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1208 % Double Excitation Contribution : 5.8792 % ||T1||/||T2|| : 4.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.288518 | | 7 1 | 1 2 | 17 | | 0.895261 | | 7 1 | 2 2 | 18 | | 0.219449 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.068839 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.110246 | | 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.053168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7875 % Double Excitation Contribution : 5.2125 % ||T1||/||T2|| : 4.2643 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 | | -0.212729 | | 7 1 | 2 2 | 18 | | 0.926260 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.055398 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.057575 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.088196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045662 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= 0.925532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517713 14.087693 2 0.582629 15.854141 3 0.925532 25.185007 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 -103.984333108078047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2740 % Double Excitation Contribution : 4.7260 % ||T1||/||T2|| : 4.4899 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 | | 0.928725 | | 7 1 | 1 2 | 17 | | 0.282869 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058487 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045918 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.085782 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.068098 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.046348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1208 % Double Excitation Contribution : 5.8792 % ||T1||/||T2|| : 4.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.288517 | | 7 1 | 1 2 | 17 | | 0.895260 | | 7 1 | 2 2 | 18 | | 0.219453 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.068838 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.110245 | | 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.053168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7875 % Double Excitation Contribution : 5.2125 % ||T1||/||T2|| : 4.2643 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 | | -0.212725 | | 7 1 | 2 2 | 18 | | 0.926261 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.055398 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.057575 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.088195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045662 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= 0.582629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517575 14.083920 2 0.582711 15.856363 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.327154482102557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3905 % Double Excitation Contribution : 4.6095 % ||T1||/||T2|| : 4.5491 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 | | 0.929411 | | 7 1 | 1 2 | 17 | | 0.282707 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057587 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045470 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.083585 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066760 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.045924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3125 % Double Excitation Contribution : 5.6875 % ||T1||/||T2|| : 4.0721 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 | | -0.288300 | | 7 1 | 1 2 | 17 | | 0.896297 | | 7 1 | 2 2 | 18 | | 0.219829 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.066532 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.106803 | | 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517555 14.083386 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.392310185127712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4089 % Double Excitation Contribution : 4.5911 % ||T1||/||T2|| : 4.5586 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 | | 0.929501 | | 7 1 | 1 2 | 17 | | 0.282737 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057454 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045388 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.083234 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066558 | | 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.045857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042854 ******************************************************************************* -------------------------- 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= 0.894674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089942008 13.8504367588 2 0.5664383176 15.4135706914 3 0.8913869005 24.2558714280 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.400870915135059 @@ 7 2 -104.343426798341326 @@ 7 3 -104.018478215485203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.1991 % / 0.9592 % ||T1||/||T2|| : 9.2375 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 | | 0.887147 | | 7 1 | 1 2 | 17 | | 0.418493 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022888 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041917 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.029107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2954 % Double Excitation Contribution (+/-): 0.3537 % / 1.3509 % ||T1||/||T2|| : 7.5936 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 | | -0.436746 | | 7 1 | 1 2 | 17 | | 0.839751 | | 7 1 | 2 2 | 18 | | 0.278456 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.034307 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.041963 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1750 % Double Excitation Contribution (+/-): 0.3483 % / 1.4767 % ||T1||/||T2|| : 7.3345 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 | | -0.291398 | | 7 1 | 2 2 | 18 | | 0.921572 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033311 | | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.037036 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.043594 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027018 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= 0.891387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508986 13.850226 2 0.566428 15.413301 3 0.891380 24.255695 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 -104.018484688746696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.1991 % / 0.9592 % ||T1||/||T2|| : 9.2374 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 | | 0.887138 | | 7 1 | 1 2 | 17 | | 0.418512 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022889 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041916 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.029107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2954 % Double Excitation Contribution (+/-): 0.3537 % / 1.3509 % ||T1||/||T2|| : 7.5936 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 | | -0.436751 | | 7 1 | 1 2 | 17 | | 0.839752 | | 7 1 | 2 2 | 18 | | 0.278446 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.034307 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.041963 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1750 % Double Excitation Contribution (+/-): 0.3483 % / 1.4766 % ||T1||/||T2|| : 7.3346 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 | | -0.291379 | | 7 1 | 2 2 | 18 | | 0.921578 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033312 | | 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.037036 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.043594 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.031077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027018 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= 0.566428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508770 13.844336 2 0.566458 15.414104 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.343407196510114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8720 % Double Excitation Contribution (+/-): 0.1933 % / 0.9348 % ||T1||/||T2|| : 9.3622 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 | | 0.887029 | | 7 1 | 1 2 | 17 | | 0.419083 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022282 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040835 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3467 % Double Excitation Contribution (+/-): 0.3434 % / 1.3099 % ||T1||/||T2|| : 7.7127 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 | | -0.435981 | | 7 1 | 1 2 | 17 | | 0.840396 | | 7 1 | 2 2 | 18 | | 0.278618 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.033292 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.040676 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025716 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508737 13.843450 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.401127655896758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8759 % Double Excitation Contribution (+/-): 0.1924 % / 0.9316 % ||T1||/||T2|| : 9.3789 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 | | 0.887035 | | 7 1 | 1 2 | 17 | | 0.419131 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022207 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040712 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021204 ******************************************************************************* -------------------------- 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= 1.101701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9322251821 25.3671375996 2 1.0941147853 29.7723777920 3 1.0984031498 29.8890701263 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.977639933867252 @@ 8 2 -103.815750330663064 @@ 8 3 -103.811461966151995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0436 % Double Excitation Contribution : 4.9564 % ||T1||/||T2|| : 4.3790 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 | | 0.971660 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055283 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055283 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4164 % Double Excitation Contribution : 6.5836 % ||T1||/||T2|| : 3.7669 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 | | 0.655795 | | 7 2 | 1 1 | 17 | | 0.655795 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053866 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053866 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060269 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.193304 Printed all double excitations greater than 0.051317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3124 % Double Excitation Contribution : 5.6876 % ||T1||/||T2|| : 4.0721 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 | | 0.657524 | | 7 2 | 1 1 | 17 | | -0.657524 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.060159 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.050250 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060159 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.050250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.098403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.932225 25.367136 2 1.094111 29.772265 3 1.098404 29.889099 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.811460903938951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0436 % Double Excitation Contribution : 4.9564 % ||T1||/||T2|| : 4.3790 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 | | 0.971660 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055283 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055283 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4164 % Double Excitation Contribution : 6.5836 % ||T1||/||T2|| : 3.7668 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 | | 0.655795 | | 7 2 | 1 1 | 17 | | 0.655795 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053866 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053866 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060269 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.193304 Printed all double excitations greater than 0.051317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3142 % Double Excitation Contribution : 5.6858 % ||T1||/||T2|| : 4.0728 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 | | 0.657532 | | 7 2 | 1 1 | 17 | | -0.657532 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.060140 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.050239 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060140 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.050239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047690 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= 1.094111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.932225 25.367135 2 1.094118 29.772477 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.815746697258760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0436 % Double Excitation Contribution : 4.9564 % ||T1||/||T2|| : 4.3791 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 | | 0.971660 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055282 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055282 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4211 % Double Excitation Contribution : 6.5789 % ||T1||/||T2|| : 3.7683 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 | | 0.655815 | | 7 2 | 1 1 | 17 | | 0.655815 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053840 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053840 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060223 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.193309 Printed all double excitations greater than 0.051299 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.932225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.932254 25.367915 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.977611347458080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1200 % Double Excitation Contribution : 4.8800 % ||T1||/||T2|| : 4.4149 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 | | 0.972050 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051299 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.053962 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.053962 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.067351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044182 ******************************************************************************* -------------------------- 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= 1.099900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9189060222 25.0047048217 2 1.0869295952 29.5768588232 3 1.0955082256 29.8102952307 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.990959093784468 @@ 8 2 -103.822935520776795 @@ 8 3 -103.814356890386861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.1573 % / 1.0831 % ||T1||/||T2|| : 8.9227 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 | | 0.984348 | +-----------------------------------------------------------------------------+ | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1083 % Double Excitation Contribution (+/-): 0.5157 % / 1.3760 % ||T1||/||T2|| : 7.2016 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 | | 0.658523 | | 6 3 | 2 1 | 34 | | -0.221249 | | 7 2 | 1 1 | 17 | | 0.658523 | | 7 2 | 2 1 | 18 | | 0.221249 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029916 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution (+/-): 0.8088 % / 1.8804 % ||T1||/||T2|| : 6.0155 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 | | 0.666876 | | 6 3 | 2 1 | 34 | | -0.200235 | | 7 2 | 1 1 | 17 | | -0.666876 | | 7 2 | 2 1 | 18 | | -0.200235 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010898 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008867 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006945 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007691 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008328 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.014528 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.023530 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.007261 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.008328 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.028173 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032691 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.014528 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.021910 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.009677 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.013047 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011837 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.011700 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015966 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008156 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.011700 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008326 | | 8 3 3 1 | 7 1 1 2 | 67 16 | (-) 7522 | 0.006662 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.019200 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.007756 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.013555 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.018714 | | 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | -0.010004 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.008618 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.007691 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.023530 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.007261 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.008328 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032691 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.021910 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.009677 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.008328 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011837 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015966 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008156 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008326 | | 5 2 3 1 | 27 1 1 2 | 67 16 | (-) 14245 | -0.006662 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.007756 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.013555 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.019200 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.018714 | | 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | -0.010004 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.008618 | | 5 6 3 5 | 6 2 1 1 | 46 67 | (+) 18457 | 0.029624 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008662 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014921 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.012390 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.025861 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030704 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.011349 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.014467 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.016719 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.020224 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.025796 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.013463 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.016507 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007940 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.010351 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006884 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008551 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.016514 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.013761 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008662 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006945 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.016514 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.013761 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.025861 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.030704 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.011349 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.014467 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.016719 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.020224 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.025796 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.013463 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.016507 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007940 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.010351 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006884 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008551 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010898 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014921 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008867 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.012390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.006559 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= 1.095508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918901 25.004562 2 1.086913 29.576416 3 1.095515 29.810473 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.814350343996395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.1573 % / 1.0831 % ||T1||/||T2|| : 8.9228 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 | | 0.984348 | +-----------------------------------------------------------------------------+ | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1083 % Double Excitation Contribution (+/-): 0.5157 % / 1.3760 % ||T1||/||T2|| : 7.2016 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 | | 0.658522 | | 6 3 | 2 1 | 34 | | -0.221249 | | 7 2 | 1 1 | 17 | | 0.658522 | | 7 2 | 2 1 | 18 | | 0.221249 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029916 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3149 % Double Excitation Contribution (+/-): 0.8076 % / 1.8775 % ||T1||/||T2|| : 6.0202 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 | | 0.666889 | | 6 3 | 2 1 | 34 | | -0.200243 | | 7 2 | 1 1 | 17 | | -0.666889 | | 7 2 | 2 1 | 18 | | -0.200243 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010895 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008866 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006945 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007690 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008327 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.014524 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.023502 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.007255 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.008327 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.028139 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032644 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.014524 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.021895 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.009672 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.013041 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011842 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.011696 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015966 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008157 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.011696 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008330 | | 8 3 3 1 | 7 1 1 2 | 67 16 | (-) 7522 | 0.006591 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.019188 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.007754 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.013552 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.018611 | | 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | -0.009956 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.008603 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.007690 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.023502 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.007255 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.008327 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032644 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.021895 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.009672 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.008327 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011842 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015966 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008157 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008330 | | 5 2 3 1 | 27 1 1 2 | 67 16 | (-) 14245 | -0.006591 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.007754 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.013552 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.019188 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.018611 | | 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | -0.009956 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.008603 | | 5 6 3 5 | 6 2 1 1 | 46 67 | (+) 18457 | 0.029530 | | 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008661 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014917 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.012388 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.025844 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030686 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.011346 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.014462 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.016716 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.020221 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.025779 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.013459 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.016503 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007938 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.010350 | | 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006884 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008550 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.016509 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.013759 | | 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008661 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006945 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.016509 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.013759 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.025844 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.030686 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.011346 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.014462 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.016716 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.020221 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.025779 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.013459 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.016503 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007938 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.010350 | | 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006884 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008550 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010895 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014917 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008866 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.012388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.006555 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= 1.086913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918891 25.004284 2 1.086929 29.576855 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.822935656799544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.1573 % / 1.0831 % ||T1||/||T2|| : 8.9228 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 | | 0.984348 | +-----------------------------------------------------------------------------+ | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1110 % Double Excitation Contribution (+/-): 0.5148 % / 1.3742 % ||T1||/||T2|| : 7.2069 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 | | 0.658538 | | 6 3 | 2 1 | 34 | | -0.221233 | | 7 2 | 1 1 | 17 | | 0.658538 | | 7 2 | 2 1 | 18 | | 0.221233 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029878 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027488 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.918891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918910 25.004816 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.990955006656620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7820 % Double Excitation Contribution (+/-): 0.1558 % / 1.0621 % ||T1||/||T2|| : 9.0058 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 | | 0.984434 | +-----------------------------------------------------------------------------+ | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022072 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.5582614670 Total MP2 energy: -104.8915114523 Total CC2 energy: -104.8926289722 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5420608 | 14.75022 | 118968.594 | 95.98 | | ^1Ag | 2 | 0.5680044 | 15.45619 | 124662.563 | 96.87 | | ^1Ag | 3 | 0.6614646 | 17.99937 | 145174.703 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4771059 | 12.98271 | 104712.651 | 99.24 | | ^3Ag | 2 | 0.5522823 | 15.02837 | 121211.949 | 98.78 | | ^3Ag | 3 | 0.6488982 | 17.65742 | 142416.681 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5223402 | 14.21360 | 114640.427 | 95.53 | | ^1B3u | 2 | 0.6049879 | 16.46256 | 132779.503 | 96.92 | | ^1B3u | 3 | 0.9775094 | 26.59938 | 214538.519 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5042951 | 13.72257 | 110679.989 | 98.90 | | ^3B3u | 2 | 0.5634599 | 15.33252 | 123665.162 | 99.06 | | ^3B3u | 3 | 0.9000471 | 24.49153 | 197537.507 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5223402 | 14.21360 | 114640.427 | 95.53 | | ^1B2u | 2 | 0.6049879 | 16.46256 | 132779.503 | 96.92 | | ^1B2u | 3 | 0.9775094 | 26.59938 | 214538.519 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5042951 | 13.72257 | 110679.989 | 98.90 | | ^3B2u | 2 | 0.5634599 | 15.33252 | 123665.162 | 99.06 | | ^3B2u | 3 | 0.9000471 | 24.49153 | 197537.507 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9282214 | 25.25819 | 203721.058 | 96.36 | | ^1B1g | 2 | 1.0413982 | 28.33789 | 228560.484 | 95.92 | | ^1B1g | 3 | 1.0459574 | 28.46195 | 229561.105 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9223888 | 25.09948 | 202440.938 | 98.94 | | ^3B1g | 2 | 1.0352836 | 28.17150 | 227218.474 | 98.54 | | ^3B1g | 3 | 1.0467275 | 28.48290 | 229730.130 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5255881 | 14.30198 | 115353.251 | 96.30 | | ^1B1u | 2 | 0.5542103 | 15.08083 | 121635.107 | 95.58 | | ^1B1u | 3 | 0.6620583 | 18.01552 | 145305.004 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4794377 | 13.04616 | 105224.411 | 99.39 | | ^3B1u | 2 | 0.5537438 | 15.06814 | 121532.723 | 98.57 | | ^3B1u | 3 | 0.6517780 | 17.73578 | 143048.742 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5185732 | 14.11110 | 113813.669 | 96.91 | | ^1B2g | 2 | 0.5815385 | 15.82447 | 127632.953 | 95.83 | | ^1B2g | 3 | 0.9266212 | 25.21464 | 203369.834 | 96.46 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5094387 | 13.86253 | 111808.871 | 99.23 | | ^3B2g | 2 | 0.5659223 | 15.39953 | 124205.589 | 98.76 | | ^3B2g | 3 | 0.8936775 | 24.31820 | 196139.527 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5185732 | 14.11110 | 113813.669 | 96.91 | | ^1B3g | 2 | 0.5815385 | 15.82447 | 127632.953 | 95.83 | | ^1B3g | 3 | 0.9266212 | 25.21464 | 203369.834 | 96.46 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5094387 | 13.86253 | 111808.871 | 99.23 | | ^3B3g | 2 | 0.5659223 | 15.39953 | 124205.589 | 98.76 | | ^3B3g | 3 | 0.8936775 | 24.31820 | 196139.527 | 98.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9376750 | 25.51543 | 205795.862 | 97.47 | | ^1Au | 2 | 1.0953946 | 29.80720 | 240411.332 | 96.02 | | ^1Au | 3 | 1.0973987 | 29.86174 | 240851.181 | 96.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9236831 | 25.13470 | 202725.002 | 99.35 | | ^3Au | 2 | 1.0858318 | 29.54699 | 238312.542 | 98.65 | | ^3Au | 3 | 1.0981116 | 29.88114 | 241007.638 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.3505681674 2 ^1Ag -104.3246245385 3 ^1Ag -104.2311643511 1 ^3Ag -104.4155230232 2 ^3Ag -104.3403466917 3 ^3Ag -104.2437308211 1 ^1B3u -104.3702887480 2 ^1B3u -104.2876410383 3 ^1B3u -103.9151195440 1 ^3B3u -104.3883338321 2 ^3B3u -104.3291690310 3 ^3B3u -103.9925818549 1 ^1B2u -104.3702887482 2 ^1B2u -104.2876410384 3 ^1B2u -103.9151195441 1 ^3B2u -104.3883338322 2 ^3B2u -104.3291690311 3 ^3B2u -103.9925818549 1 ^1B1g -103.9644075258 2 ^1B1g -103.8512307698 3 ^1B1g -103.8466716069 1 ^3B1g -103.9702401803 2 ^3B1g -103.8573454186 3 ^3B1g -103.8459014742 1 ^1B1u -104.3670408816 2 ^1B1u -104.3384186409 3 ^1B1u -104.2305706536 1 ^3B1u -104.4131912722 2 ^3B1u -104.3388851382 3 ^3B1u -104.2408509410 1 ^1B2g -104.3740557337 2 ^1B2g -104.3110904445 3 ^1B2g -103.9660078211 1 ^3B2g -104.3831902678 2 ^3B2g -104.3267066611 3 ^3B2g -103.9989515214 1 ^1B3g -104.3740557337 2 ^1B3g -104.3110904446 3 ^1B3g -103.9660078212 1 ^3B3g -104.3831902678 2 ^3B3g -104.3267066612 3 ^3B3g -103.9989515215 1 ^1Au -103.9549540215 2 ^1Au -103.7972343342 3 ^1Au -103.7952302374 1 ^3Au -103.9689458911 2 ^3Au -103.8067971271 3 ^3Au -103.7945173664 Total SCF energy: -104.5582614670 Total RSTAR energy: -104.8926289722 Total CCSD energy: -104.9011793328 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5469479 | 14.88321 | 120041.182 | 95.77 | | ^1Ag | 2 | 0.5695834 | 15.49915 | 125009.109 | 96.35 | | ^1Ag | 3 | 0.6676442 | 18.16752 | 146530.967 | 95.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4777686 | 13.00074 | 104858.086 | 99.20 | | ^3Ag | 2 | 0.5555261 | 15.11663 | 121923.886 | 98.73 | | ^3Ag | 3 | 0.6531183 | 17.77225 | 143342.902 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5252829 | 14.29367 | 115286.269 | 95.32 | | ^1B3u | 2 | 0.6053796 | 16.47322 | 132865.471 | 96.32 | | ^1B3u | 3 | 0.9753064 | 26.53944 | 214055.000 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5045153 | 13.72856 | 110728.314 | 98.83 | | ^3B3u | 2 | 0.5648339 | 15.36991 | 123966.713 | 98.96 | | ^3B3u | 3 | 0.8988530 | 24.45903 | 197275.428 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5252829 | 14.29367 | 115286.269 | 95.32 | | ^1B2u | 2 | 0.6053796 | 16.47322 | 132865.471 | 96.32 | | ^1B2u | 3 | 0.9753064 | 26.53944 | 214055.000 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5045153 | 13.72856 | 110728.314 | 98.83 | | ^3B2u | 2 | 0.5648339 | 15.36991 | 123966.713 | 98.96 | | ^3B2u | 3 | 0.8988530 | 24.45903 | 197275.428 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9238364 | 25.13887 | 202758.644 | 95.43 | | ^1B1g | 2 | 1.0443879 | 28.41924 | 229216.645 | 95.58 | | ^1B1g | 3 | 1.0484690 | 28.53029 | 230112.345 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9180314 | 24.98091 | 201484.610 | 98.72 | | ^3B1g | 2 | 1.0374454 | 28.23032 | 227692.940 | 98.51 | | ^3B1g | 3 | 1.0492303 | 28.55101 | 230279.435 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5254297 | 14.29767 | 115318.488 | 95.55 | | ^1B1u | 2 | 0.5597411 | 15.23133 | 122848.973 | 95.38 | | ^1B1u | 3 | 0.6633809 | 18.05151 | 145595.282 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4795739 | 13.04987 | 105254.311 | 99.33 | | ^3B1u | 2 | 0.5583730 | 15.19410 | 122548.715 | 98.60 | | ^3B1u | 3 | 0.6531439 | 17.77295 | 143348.526 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5177012 | 14.08737 | 113622.283 | 96.23 | | ^1B2g | 2 | 0.5852509 | 15.92549 | 128447.725 | 95.63 | | ^1B2g | 3 | 0.9284713 | 25.26499 | 203775.899 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5082219 | 13.82942 | 111541.810 | 99.09 | | ^3B2g | 2 | 0.5682280 | 15.46227 | 124711.631 | 98.73 | | ^3B2g | 3 | 0.8946738 | 24.34531 | 196358.190 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5177012 | 14.08737 | 113622.283 | 96.23 | | ^1B3g | 2 | 0.5852509 | 15.92549 | 128447.725 | 95.63 | | ^1B3g | 3 | 0.9284713 | 25.26499 | 203775.899 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5082219 | 13.82942 | 111541.810 | 99.09 | | ^3B3g | 2 | 0.5682280 | 15.46227 | 124711.631 | 98.73 | | ^3B3g | 3 | 0.8946738 | 24.34531 | 196358.190 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9329994 | 25.38820 | 204769.688 | 96.23 | | ^1Au | 2 | 1.0977521 | 29.87135 | 240928.730 | 95.38 | | ^1Au | 3 | 1.1017009 | 29.97881 | 241795.387 | 96.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9191081 | 25.01020 | 201720.905 | 99.06 | | ^3Au | 2 | 1.0893606 | 29.64301 | 239087.012 | 98.72 | | ^3Au | 3 | 1.0999004 | 29.92981 | 241400.243 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.3542314567 2 ^1Ag -104.3315959156 3 ^1Ag -104.2335351152 1 ^3Ag -104.4234107361 2 ^3Ag -104.3456532275 3 ^3Ag -104.2480610111 1 ^1B3u -104.3758964374 2 ^1B3u -104.2957996984 3 ^1B3u -103.9258729795 1 ^3B3u -104.3966640055 2 ^3B3u -104.3363454251 3 ^3B3u -104.0023263380 1 ^1B2u -104.3758964373 2 ^1B2u -104.2957996984 3 ^1B2u -103.9258729795 1 ^3B2u -104.3966640054 2 ^3B2u -104.3363454251 3 ^3B2u -104.0023263379 1 ^1B1g -103.9773429672 2 ^1B1g -103.8567914410 3 ^1B1g -103.8527103354 1 ^3B1g -103.9831478937 2 ^3B1g -103.8637339538 3 ^3B1g -103.8519490136 1 ^1B1u -104.3757496340 2 ^1B1u -104.3414382221 3 ^1B1u -104.2377984128 1 ^3B1u -104.4216054001 2 ^3B1u -104.3428062992 3 ^3B1u -104.2480353840 1 ^1B2g -104.3834781138 2 ^1B2g -104.3159284289 3 ^1B2g -103.9727080108 1 ^3B2g -104.3929574474 2 ^3B2g -104.3329513291 3 ^3B2g -104.0065055826 1 ^1B3g -104.3834781138 2 ^1B3g -104.3159284288 3 ^1B3g -103.9727080108 1 ^3B3g -104.3929574474 2 ^3B3g -104.3329513290 3 ^3B3g -104.0065055826 1 ^1Au -103.9681799757 2 ^1Au -103.8034272572 3 ^1Au -103.7994784779 1 ^3Au -103.9820712555 2 ^3Au -103.8118187419 3 ^3Au -103.8012788838 Total SCF energy: -104.5582614670 Total RSTAR energy: -104.9011793328 Total CC3 energy: -104.9098651159 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5432204 | 14.78178 | 119223.086 | 94.49 | | ^1Ag | 2 | 0.5686822 | 15.47463 | 124811.310 | 95.50 | | ^1Ag | 3 | 0.6639842 | 18.06793 | 145727.681 | 93.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4777409 | 12.99999 | 104852.002 | 98.99 | | ^3Ag | 2 | 0.5542224 | 15.08116 | 121637.766 | 98.35 | | ^3Ag | 3 | 0.6506259 | 17.70443 | 142795.875 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5224603 | 14.21687 | 114666.777 | 93.89 | | ^1B3u | 2 | 0.6050320 | 16.46376 | 132789.166 | 95.44 | | ^1B3u | 3 | 0.9734875 | 26.48994 | 213655.813 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5036457 | 13.70490 | 110537.462 | 98.48 | | ^3B3u | 2 | 0.5642966 | 15.35529 | 123848.781 | 98.70 | | ^3B3u | 3 | 0.8976494 | 24.42628 | 197011.269 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5224603 | 14.21687 | 114666.777 | 93.89 | | ^1B2u | 2 | 0.6050320 | 16.46376 | 132789.166 | 95.44 | | ^1B2u | 3 | 0.9734875 | 26.48994 | 213655.813 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5036457 | 13.70490 | 110537.462 | 98.48 | | ^3B2u | 2 | 0.5642966 | 15.35529 | 123848.781 | 98.70 | | ^3B2u | 3 | 0.8976494 | 24.42628 | 197011.269 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9210616 | 25.06336 | 202149.657 | 93.98 | | ^1B1g | 2 | 1.0405175 | 28.31392 | 228367.199 | 93.74 | | ^1B1g | 3 | 1.0446947 | 28.42759 | 229283.976 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9163628 | 24.93550 | 201118.395 | 98.28 | | ^3B1g | 2 | 1.0341940 | 28.14185 | 226979.349 | 97.84 | | ^3B1g | 3 | 1.0452241 | 28.44199 | 229400.169 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5239253 | 14.25673 | 114988.316 | 94.53 | | ^1B1u | 2 | 0.5570244 | 15.15740 | 122252.718 | 93.99 | | ^1B1u | 3 | 0.6627057 | 18.03314 | 145447.077 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4801770 | 13.06628 | 105386.660 | 99.18 | | ^3B1u | 2 | 0.5563735 | 15.13969 | 122109.868 | 98.15 | | ^3B1u | 3 | 0.6527760 | 17.76294 | 143267.763 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5175549 | 14.08339 | 113590.177 | 95.41 | | ^1B2g | 2 | 0.5827106 | 15.85636 | 127890.200 | 94.31 | | ^1B2g | 3 | 0.9255320 | 25.18501 | 203130.794 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5087375 | 13.84345 | 111654.965 | 98.88 | | ^3B2g | 2 | 0.5664579 | 15.41410 | 124323.142 | 98.35 | | ^3B2g | 3 | 0.8913804 | 24.25570 | 195635.389 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5175549 | 14.08339 | 113590.177 | 95.41 | | ^1B3g | 2 | 0.5827106 | 15.85636 | 127890.200 | 94.31 | | ^1B3g | 3 | 0.9255320 | 25.18501 | 203130.794 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5087375 | 13.84345 | 111654.965 | 98.88 | | ^3B3g | 2 | 0.5664579 | 15.41410 | 124323.142 | 98.35 | | ^3B3g | 3 | 0.8913804 | 24.25570 | 195635.389 | 98.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9322538 | 25.36792 | 204606.050 | 95.12 | | ^1Au | 2 | 1.0941184 | 29.77248 | 240131.234 | 93.42 | | ^1Au | 3 | 1.0984042 | 29.88910 | 241071.857 | 94.31 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9189101 | 25.00482 | 201677.456 | 98.78 | | ^3Au | 2 | 1.0869295 | 29.57686 | 238553.440 | 98.11 | | ^3Au | 3 | 1.0955148 | 29.81047 | 240437.699 | 97.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.3666447594 2 ^1Ag -104.3411829385 3 ^1Ag -104.2458809390 1 ^3Ag -104.4321242377 2 ^3Ag -104.3556426713 3 ^3Ag -104.2592392293 1 ^1B3u -104.3874048339 2 ^1B3u -104.3048331540 3 ^1B3u -103.9363775926 1 ^3B3u -104.4062193762 2 ^3B3u -104.3455685455 3 ^3B3u -104.0122157156 1 ^1B2u -104.3874048340 2 ^1B2u -104.3048331540 3 ^1B2u -103.9363775926 1 ^3B2u -104.4062193762 2 ^3B2u -104.3455685455 3 ^3B2u -104.0122157156 1 ^1B1g -103.9888034992 2 ^1B1g -103.8693475879 3 ^1B1g -103.8651704422 1 ^3B1g -103.9935022728 2 ^3B1g -103.8756710965 3 ^3B1g -103.8646410278 1 ^1B1u -104.3859397948 2 ^1B1u -104.3528407422 3 ^1B1u -104.2471594656 1 ^3B1u -104.4296881585 2 ^3B1u -104.3534916132 3 ^3B1u -104.2570891526 1 ^1B2g -104.3923101851 2 ^1B2g -104.3271544821 3 ^1B2g -103.9843331081 1 ^3B2g -104.4011276559 2 ^3B2g -104.3434071965 3 ^3B2g -104.0184846888 1 ^1B3g -104.3923101851 2 ^1B3g -104.3271544821 3 ^1B3g -103.9843331081 1 ^3B3g -104.4011276559 2 ^3B3g -104.3434071965 3 ^3B3g -104.0184846887 1 ^1Au -103.9776113475 2 ^1Au -103.8157466973 3 ^1Au -103.8114609039 1 ^3Au -103.9909550067 2 ^3Au -103.8229356568 3 ^3Au -103.8143503440 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 31985.822 8031.137 Date and time (Linux) : Thu Jan 23 22:19:15 2020 Host name : nazare023.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 53 minutes 9 seconds Total wall time used in DALTON: 2 hours 13 minutes 52 seconds Date and time (Linux) : Thu Jan 23 22:19:15 2020 Host name : nazare023.cluster