************************************************************************ *************** 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) : Wed Jan 22 20:03:34 2020 Host name : nazare076.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.60000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 27.238885 0.000000 1.000000 0.000000 IC 27.238885 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 18553.59 MHz ( 0.618881 cm-1) @ Nuclear repulsion energy : 25.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F 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 2.50 seconds Total CPU time used in HERMIT: 2.69 seconds Total wall time used in HERMIT: 0.72 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.384124 -1.680070 -0.797396 Huckel EHT eigenvalues for symmetry : 2 -0.771939 Huckel EHT eigenvalues for symmetry : 3 -0.771939 Huckel EHT eigenvalues for symmetry : 5 -26.382901 -1.506602 -0.619306 Huckel EHT eigenvalues for symmetry : 6 -0.688061 Huckel EHT eigenvalues for symmetry : 7 -0.688061 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:03:35 2020 Host name : nazare076.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 18 @ 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 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -198.636036357 1.70D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002328 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.700858946 2.91D-01 -6.48D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002090 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.703992016 5.52D-02 -3.13D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002530 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.704265704 1.87D-02 -2.74D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002212 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.704284702 4.08D-03 -1.90D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.704285494 8.74D-04 -7.92D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002283 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.704285539 9.54D-05 -4.51D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002290 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.704285539 8.05D-06 -4.12D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002290 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.704285539 8.98D-07 -5.26D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.704285539296 8.98D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.44598211 -1.67301235 -0.65970494 0.44980655 0.67633144 1.49157973 1.65038934 1.99324909 2.15209895 4.01035428 4.30563562 5.06627582 5.19011363 5.20050849 5.97026036 10.93909368 11.83004739 11.83233113 11.91763211 14.12722304 14.87884187 14.90476911 15.03114157 2 B3u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127 4.47506356 5.12539867 5.24269883 11.76016542 11.87722873 14.29395971 14.85796429 14.93897781 15.14546190 31.13528909 33.78368889 3 B2u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127 4.47506356 5.12539867 5.24269883 11.76016542 11.87722873 14.29395971 14.85796429 14.93897781 15.14546190 31.13528909 33.78368889 4 B1g 1.49157973 4.30563562 5.20050849 11.83004739 11.91763211 14.87884187 15.03114157 31.20942141 5 B1u -26.44584231 -1.55241939 -0.06857796 0.51672128 0.86762543 1.65880859 2.01810652 2.29193910 3.02647848 4.63116105 5.09949556 5.21447213 5.31453404 5.49916093 6.90432994 11.26267646 11.88098547 11.91793488 12.20108361 14.49532471 14.83755711 14.90449268 6 B2g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869 4.86775708 5.22889335 5.78176544 11.88347077 11.98073123 14.31653559 14.87210965 15.16545020 15.64367761 31.51413637 34.07455865 7 B3g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869 4.86775708 5.22889335 5.78176544 11.88347077 11.98073123 14.31653559 14.87210965 15.16545020 15.64367761 31.51413637 34.07455865 8 Au 1.65880859 4.63116105 5.31453404 11.88098547 11.91793488 14.90449268 15.22055885 31.32610392 E(LUMO) : -0.06857796 au (symmetry 5) - E(HOMO) : -0.65970494 au (symmetry 1) ------------------------------------------ gap : 0.59112698 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.600 0.312 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.704285539296 @ Nuclear repulsion: 25.312500000000 @ Electronic energy: -224.016785539296 @ Final gradient norm: 0.000000897874 Date and time (Linux) : Wed Jan 22 20:03:35 2020 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0046 0.0012 0.0872 -0.0201 0.0000 0.0693 2 F :s 0.0038 0.6716 0.1080 0.0488 -0.0237 0.0000 0.5350 3 F :s -0.0002 0.0050 -0.0002 -0.8725 0.2441 0.0000 -0.5973 4 F :s -0.0013 0.0005 0.0027 0.0576 -0.0500 -0.0000 0.7385 5 F :s -0.0017 -0.0168 0.0436 3.1367 -0.5267 -0.0000 0.7914 6 F :pz -0.0033 -0.0373 0.6251 -0.0555 -0.2884 0.0000 -0.3222 7 F :pz 0.0017 0.0027 -0.0128 0.1034 0.6194 -0.0000 0.0224 8 F :pz 0.0021 -0.0096 0.0365 -0.4784 -2.9200 0.0000 -0.1269 9 F :pz 0.0007 0.0047 0.0160 0.2959 1.2838 -0.0000 0.2854 10 F :dxx -0.0006 0.0016 0.0007 -0.0321 0.0076 -0.0033 -0.0181 11 F :dyy -0.0006 0.0016 0.0007 -0.0321 0.0076 0.0033 -0.0181 12 F :dzz -0.0001 0.0010 -0.0009 -0.0318 0.0079 -0.0000 -0.0272 13 F :dxx 0.0014 -0.0018 0.0006 -0.0587 0.0120 -0.0290 -0.0265 14 F :dyy 0.0014 -0.0018 0.0006 -0.0587 0.0120 0.0290 -0.0265 15 F :dzz -0.0008 0.0012 -0.0028 -0.0638 0.0309 0.0000 -0.0724 16 F :dxx 0.0001 0.0017 0.0006 -0.5705 0.1386 -0.3641 -0.1669 17 F :dyy 0.0001 0.0017 0.0006 -0.5705 0.1386 0.3641 -0.1669 18 F :dzz 0.0001 0.0056 -0.0172 -0.5814 0.1907 -0.0000 -0.6474 19 F :fxxz -0.0001 -0.0002 0.0002 0.0022 0.0152 -0.0011 -0.0023 20 F :fyyz -0.0001 -0.0002 0.0002 0.0022 0.0152 0.0011 -0.0023 21 F :fzzz -0.0001 -0.0001 0.0008 0.0030 0.0119 -0.0000 0.0022 22 F :fxxz -0.0001 0.0012 -0.0037 0.0535 0.2903 0.0081 0.0264 23 F :fyyz -0.0001 0.0012 -0.0037 0.0535 0.2903 -0.0081 0.0264 24 F :fzzz -0.0001 -0.0003 -0.0001 0.0491 0.3050 -0.0000 0.0028 25 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 0.0079 -0.0095 26 F :g500 -0.0003 0.0007 0.0001 -0.0215 0.0067 0.0000 -0.0191 27 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 0.0071 -0.0131 28 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 -0.0079 -0.0095 29 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 -0.0071 -0.0131 30 F :g500 0.0000 0.0002 -0.0002 -0.0100 0.0009 -0.0000 -0.0028 Orbital 8 9 10 11 12 13 1 F :s -0.2241 0.0044 0.1307 0.0000 0.3796 0.0854 2 F :s -1.2899 -0.0037 0.3581 0.0000 0.8112 0.1907 3 F :s 2.2427 0.0644 -1.5447 -0.0000 -5.2130 -1.4114 4 F :s -2.3611 -0.0110 2.3701 0.0000 8.4310 2.2722 5 F :s -3.5286 -0.0287 0.9377 0.0000 2.7256 0.7248 6 F :pz -0.0879 0.7296 0.0574 0.0000 -0.2269 0.4410 7 F :pz -0.0147 1.7144 -0.5089 -0.0000 0.4382 -1.2197 8 F :pz 0.0152 -7.3701 3.2393 -0.0000 -2.4070 6.2856 9 F :pz 0.1353 0.9070 -0.3793 -0.0000 0.2580 -0.7031 10 F :dxx 0.0753 0.0007 -0.0585 -0.0045 -0.1581 -0.0167 11 F :dyy 0.0753 0.0007 -0.0585 0.0045 -0.1581 -0.0167 12 F :dzz 0.0707 -0.0038 -0.0405 -0.0000 -0.1658 -0.0797 13 F :dxx 0.1679 0.0049 -0.0996 -0.0045 -0.3819 -0.0895 14 F :dyy 0.1679 0.0049 -0.0996 0.0045 -0.3819 -0.0895 15 F :dzz 0.1502 0.0132 -0.1337 -0.0000 -0.4077 -0.1586 16 F :dxx 1.3404 0.1215 -0.4190 -0.0042 -1.3778 -0.4755 17 F :dyy 1.3404 0.1215 -0.4190 0.0042 -1.3778 -0.4755 18 F :dzz 1.0381 -0.1373 -0.4924 -0.0000 -1.3252 -0.1875 19 F :fxxz -0.0001 0.0330 -0.0573 0.0351 0.0282 -0.0529 20 F :fyyz -0.0001 0.0330 -0.0573 -0.0351 0.0282 -0.0529 21 F :fzzz -0.0012 0.0301 -0.0184 0.0000 0.0245 -0.0604 22 F :fxxz -0.0098 0.7786 -0.2032 -0.3629 0.3301 -0.9888 23 F :fyyz -0.0098 0.7786 -0.2032 0.3629 0.3301 -0.9888 24 F :fzzz -0.0002 0.8074 -0.6125 0.0000 0.3779 -0.8712 25 F :g500 0.0248 -0.0004 -0.0249 -0.0033 -0.0562 -0.0014 26 F :g500 0.0495 -0.0009 -0.0498 -0.0000 -0.1124 -0.0027 27 F :g500 0.0545 0.0037 -0.0379 -0.0009 -0.1182 -0.0465 28 F :g500 0.0248 -0.0004 -0.0249 0.0033 -0.0562 -0.0014 29 F :g500 0.0545 0.0037 -0.0379 0.0009 -0.1182 -0.0465 30 F :g500 0.0276 0.0001 -0.0033 -0.0000 -0.0597 -0.0378 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687 2 F :px -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462 3 F :px -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878 4 F :px -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692 5 F :dxz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451 6 F :dxz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069 7 F :dxz -0.0063 0.0150 -0.6569 0.1145 -0.0762 0.0000 0.1536 8 F :fxxx 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719 9 F :fxyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719 10 F :fxzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687 11 F :fxxx -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107 12 F :fxyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107 13 F :fxzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231 14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294 15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294 16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280 Orbital 8 9 10 11 1 F :px -0.1920 0.0798 0.0000 5.3349 2 F :px 0.3583 -0.0170 -0.0000 -2.5371 3 F :px -1.9315 -0.2723 -0.0000 -5.8876 4 F :px 0.2239 0.0117 -0.0000 -1.0782 5 F :dxz -0.1415 0.0211 0.0000 0.0073 6 F :dxz -0.0497 -0.1407 -0.0000 -0.1987 7 F :dxz 0.4267 0.0202 -0.0000 -0.0091 8 F :fxxx 0.0217 0.0097 0.0002 0.0539 9 F :fxyy 0.0217 0.0097 -0.0007 0.0539 10 F :fxzz 0.0169 -0.0101 0.0000 0.0175 11 F :fxxx 0.2844 0.0330 -0.0006 0.5698 12 F :fxyy 0.2844 0.0330 0.0018 0.5698 13 F :fxzz 0.3329 0.0199 0.0000 0.5893 14 F :g500 -0.0896 0.1784 -0.1443 0.0232 15 F :g500 -0.0896 0.1784 0.4330 0.0232 16 F :g500 -0.0921 -0.2024 0.0000 0.0266 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687 2 F :py -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462 3 F :py -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878 4 F :py -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692 5 F :dyz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451 6 F :dyz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069 7 F :dyz -0.0063 0.0150 -0.6569 0.1145 -0.0762 -0.0000 0.1536 8 F :fxxy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719 9 F :fyyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719 10 F :fyzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687 11 F :fxxy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107 12 F :fyyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107 13 F :fyzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231 14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294 15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294 16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280 Orbital 8 9 10 11 1 F :py -0.1920 0.0798 0.0000 5.3349 2 F :py 0.3583 -0.0170 -0.0000 -2.5371 3 F :py -1.9315 -0.2723 -0.0000 -5.8876 4 F :py 0.2239 0.0117 -0.0000 -1.0782 5 F :dyz -0.1415 0.0211 0.0000 0.0073 6 F :dyz -0.0497 -0.1407 -0.0000 -0.1987 7 F :dyz 0.4267 0.0202 -0.0000 -0.0091 8 F :fxxy 0.0217 0.0097 -0.0007 0.0539 9 F :fyyy 0.0217 0.0097 0.0002 0.0539 10 F :fyzz 0.0169 -0.0101 0.0000 0.0175 11 F :fxxy 0.2844 0.0330 0.0018 0.5698 12 F :fyyy 0.2844 0.0330 -0.0006 0.5698 13 F :fyzz 0.3329 0.0199 0.0000 0.5893 14 F :g500 -0.0896 0.1784 0.4330 0.0232 15 F :g500 -0.0896 0.1784 -0.1443 0.0232 16 F :g500 -0.0921 -0.2024 0.0000 0.0266 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0090 -0.1486 0.0013 -0.0000 -0.1799 0.0325 2 F :dxy 0.0580 -0.0091 -0.0400 0.0174 0.0000 3.9817 -0.5518 3 F :dxy 0.7282 -0.0084 0.4811 -0.0100 0.0000 0.1073 -0.0300 4 F :fxyz 0.0022 0.0701 -0.0031 0.0081 0.0000 0.1029 0.8057 5 F :fxyz -0.0163 -0.7258 0.0665 0.0082 -0.0000 -0.0371 -0.3368 6 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 -0.2041 -0.5032 0.0717 7 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 0.2041 -0.5032 0.0717 8 F :g500 -0.0142 -0.0019 -0.0973 0.4609 -0.0000 -0.5087 0.0643 Orbital 8 1 F :dxy -3.7863 2 F :dxy 15.3330 3 F :dxy -0.4371 6 F :g500 -1.6359 7 F :g500 -1.6359 8 F :g500 -1.6343 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0017 0.0509 0.0808 0.0000 0.1437 2 F :s 0.0038 0.7054 -0.1335 0.0239 0.1232 0.0000 0.8606 3 F :s -0.0001 0.0105 -0.0189 -0.5078 -0.9451 0.0000 -1.4215 4 F :s -0.0014 -0.0031 0.0148 0.1343 -0.7442 -0.0000 1.7931 5 F :s -0.0016 -0.0054 -0.0839 1.4161 6.1866 0.0000 1.5238 6 F :pz -0.0032 0.0548 0.7026 -0.3209 0.1523 0.0000 0.4947 7 F :pz 0.0017 -0.0006 0.0285 0.4015 -0.4476 -0.0000 1.0637 8 F :pz 0.0018 -0.0052 -0.1382 -1.8856 1.9282 0.0000 -4.6345 9 F :pz 0.0007 -0.0056 0.2258 1.2141 -2.2709 -0.0000 0.8248 10 F :dxx -0.0006 0.0021 -0.0013 -0.0192 -0.0285 -0.0033 -0.0473 11 F :dyy -0.0006 0.0021 -0.0013 -0.0192 -0.0285 0.0033 -0.0473 12 F :dzz -0.0001 0.0007 -0.0003 -0.0177 -0.0340 0.0000 -0.0451 13 F :dxx 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 -0.0343 -0.0884 14 F :dyy 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 0.0343 -0.0884 15 F :dzz -0.0008 0.0007 -0.0014 -0.0403 -0.0630 0.0000 -0.1341 16 F :dxx 0.0001 0.0043 -0.0084 -0.3003 -0.7995 -0.3803 -0.6372 17 F :dyy 0.0001 0.0043 -0.0084 -0.3003 -0.7995 0.3803 -0.6372 18 F :dzz 0.0002 0.0008 -0.0011 -0.3417 -0.7728 0.0000 -0.9667 19 F :fxxz -0.0001 -0.0000 0.0010 0.0095 -0.0066 0.0011 0.0214 20 F :fyyz -0.0001 -0.0000 0.0010 0.0095 -0.0066 -0.0011 0.0214 21 F :fzzz -0.0001 0.0001 0.0016 0.0091 -0.0072 -0.0000 0.0225 22 F :fxxz -0.0001 0.0002 0.0162 0.1949 -0.1974 -0.0069 0.5045 23 F :fyyz -0.0001 0.0002 0.0162 0.1949 -0.1974 0.0069 0.5045 24 F :fzzz -0.0001 0.0006 0.0165 0.1935 -0.1909 -0.0000 0.4961 25 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 0.0078 -0.0193 26 F :g500 -0.0003 0.0009 -0.0007 -0.0136 -0.0189 0.0000 -0.0387 27 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 0.0078 -0.0299 28 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 -0.0078 -0.0193 29 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 -0.0078 -0.0299 30 F :g500 0.0000 0.0001 0.0001 -0.0047 -0.0129 -0.0000 -0.0103 Orbital 8 9 10 11 12 1 F :s 0.1803 -0.0680 -0.0000 -0.2938 -0.0260 2 F :s 1.0217 -0.4193 0.0000 -0.5840 -0.2144 3 F :s -1.9975 0.9334 0.0000 4.2331 -0.1553 4 F :s 0.8388 -1.5029 -0.0000 -6.8304 0.6417 5 F :s 6.9332 -0.4808 -0.0000 -2.3269 -0.7279 6 F :pz -0.1580 0.3079 -0.0000 0.2771 0.6223 7 F :pz -0.6860 2.0544 0.0000 -0.6887 -1.0182 8 F :pz 2.7958 -7.9249 -0.0000 3.9476 4.3901 9 F :pz -1.8335 0.1934 0.0000 -0.4021 -0.1467 10 F :dxx -0.0600 0.0251 -0.0099 0.1427 -0.0286 11 F :dyy -0.0600 0.0251 0.0099 0.1427 -0.0286 12 F :dzz -0.0613 0.0174 0.0000 0.0937 0.0727 13 F :dxx -0.1758 0.0416 -0.0053 0.3122 -0.0028 14 F :dyy -0.1758 0.0416 0.0053 0.3122 -0.0028 15 F :dzz -0.0826 0.1289 -0.0000 0.3349 -0.0505 16 F :dxx -1.5854 0.2071 0.0179 1.0717 0.1816 17 F :dyy -1.5854 0.2071 -0.0179 1.0717 0.1816 18 F :dzz -0.9879 1.1913 0.0000 1.2156 -0.2689 19 F :fxxz -0.0079 0.0240 -0.0309 -0.0412 -0.0392 20 F :fyyz -0.0079 0.0240 0.0309 -0.0412 -0.0392 21 F :fzzz -0.0110 0.0236 0.0000 -0.0449 -0.0305 22 F :fxxz -0.3021 0.8226 0.3690 -0.6279 -0.5438 23 F :fyyz -0.3021 0.8226 -0.3690 -0.6279 -0.5438 24 F :fzzz -0.2794 0.8685 0.0000 -0.5558 -0.7289 25 F :g500 -0.0174 0.0157 -0.0070 0.0562 -0.0200 26 F :g500 -0.0347 0.0314 -0.0000 0.1124 -0.0400 27 F :g500 -0.0465 0.0061 -0.0056 0.0801 0.0306 28 F :g500 -0.0174 0.0157 0.0070 0.0562 -0.0200 29 F :g500 -0.0465 0.0061 0.0056 0.0801 0.0306 30 F :g500 -0.0310 -0.0032 0.0000 0.0247 0.0408 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761 2 F :px -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513 3 F :px -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618 4 F :px -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861 5 F :dxz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488 6 F :dxz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089 7 F :dxz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234 8 F :fxxx 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667 9 F :fxyy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667 10 F :fxzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774 11 F :fxxx 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996 12 F :fxyy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996 13 F :fxzz 0.0011 0.2732 -0.1774 -0.8086 0.0000 -0.6969 -0.9421 14 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299 15 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299 16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296 Orbital 8 9 10 11 1 F :px -0.0561 -0.0000 0.0037 5.2978 2 F :px 0.3119 0.0000 0.0721 -2.4438 3 F :px -1.4373 0.0000 -0.3692 -6.0514 4 F :px -0.0435 0.0000 0.0275 -1.0115 5 F :dxz -0.1447 0.0000 0.0080 -0.0119 6 F :dxz 0.0095 -0.0000 -0.2018 0.1760 7 F :dxz 0.7458 -0.0000 0.0720 0.0134 8 F :fxxx 0.0071 0.0009 0.0136 0.0481 9 F :fxyy 0.0071 -0.0027 0.0136 0.0481 10 F :fxzz 0.0275 0.0000 -0.0349 0.0200 11 F :fxxx 0.2803 -0.0003 0.0504 0.5919 12 F :fxyy 0.2803 0.0009 0.0504 0.5919 13 F :fxzz -0.1221 -0.0000 0.0280 0.5944 14 F :g500 -0.0861 -0.1443 -0.1442 -0.0225 15 F :g500 -0.0861 0.4330 -0.1442 -0.0225 16 F :g500 -0.1007 -0.0000 0.2369 -0.0208 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761 2 F :py -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513 3 F :py -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618 4 F :py -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861 5 F :dyz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488 6 F :dyz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089 7 F :dyz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234 8 F :fxxy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667 9 F :fyyy 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667 10 F :fyzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774 11 F :fxxy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996 12 F :fyyy 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996 13 F :fyzz 0.0011 0.2732 -0.1774 -0.8086 -0.0000 -0.6969 -0.9421 14 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299 15 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299 16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296 Orbital 8 9 10 11 1 F :py -0.0561 0.0000 0.0037 5.2978 2 F :py 0.3119 -0.0000 0.0721 -2.4438 3 F :py -1.4373 -0.0000 -0.3692 -6.0514 4 F :py -0.0435 0.0000 0.0275 -1.0115 5 F :dyz -0.1447 0.0000 0.0080 -0.0119 6 F :dyz 0.0095 -0.0000 -0.2018 0.1760 7 F :dyz 0.7458 -0.0000 0.0720 0.0134 8 F :fxxy 0.0071 -0.0027 0.0136 0.0481 9 F :fyyy 0.0071 0.0009 0.0136 0.0481 10 F :fyzz 0.0275 0.0000 -0.0349 0.0200 11 F :fxxy 0.2803 0.0009 0.0504 0.5919 12 F :fyyy 0.2803 -0.0003 0.0504 0.5919 13 F :fyzz -0.1221 -0.0000 0.0280 0.5944 14 F :g500 -0.0861 0.4330 -0.1442 -0.0225 15 F :g500 -0.0861 -0.1443 -0.1442 -0.0225 16 F :g500 -0.1007 0.0000 0.2369 -0.0208 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0065 -0.0199 -0.1542 -0.0049 -0.0000 -0.1872 0.0468 2 F :dxy 0.0685 -0.0107 -0.0257 -0.0230 0.0000 3.9791 -0.8017 3 F :dxy 0.7606 0.0358 0.5395 0.0142 0.0000 0.1231 -0.0437 4 F :fxyz -0.0023 -0.0618 0.0089 -0.0171 -0.0000 -0.1515 -0.8058 5 F :fxyz 0.0138 0.7381 -0.1268 -0.0036 0.0000 0.0607 0.3664 6 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 -0.2041 -0.5049 0.1045 7 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 0.2041 -0.5049 0.1045 8 F :g500 -0.0155 -0.0112 -0.1037 0.4646 -0.0000 -0.5009 0.0893 Orbital 8 1 F :dxy -3.7909 2 F :dxy 15.3418 3 F :dxy -0.4641 5 F :fxyz 0.0105 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6368 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Wed Jan 22 20:03:35 2020 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.3835423030369611 Iter. 1: Coupled cluster CC2 energy : -199.3834953491048338 Iter. 2: Coupled cluster CC2 energy : -199.3956055699794092 Iter. 3: Coupled cluster CC2 energy : -199.3992348136356441 Iter. 4: Coupled cluster CC2 energy : -199.3991563566491436 Iter. 5: Coupled cluster CC2 energy : -199.3991319059100533 Iter. 6: Coupled cluster CC2 energy : -199.3991492594369390 Iter. 7: Coupled cluster CC2 energy : -199.3991499880824279 Iter. 8: Coupled cluster CC2 energy : -199.3991497108775377 Iter. 9: Coupled cluster CC2 energy : -199.3991496892205362 Iter. 10: Coupled cluster CC2 energy : -199.3991496981175544 CC2 energy converged to within 0.10D-07 is -199.399149698118 Final 2-norm of the CC vector function: 6.93071567D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7042855393 Total MP2 energy: -199.3835423030 Total CC2 energy: -199.3991496981 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8223673414 22.3777536891 2 0.8335918458 22.6831879894 3 0.8578337133 23.3428427621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.576782356698885 @@ 1 2 -198.565557852354232 @@ 1 3 -198.541315984772069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4649 % Double Excitation Contribution : 9.5351 % ||T1||/||T2|| : 3.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.666834 | | 3 3 | 1 1 | 97 | | -0.666869 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.063178 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.063184 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.171235 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.171250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190226 Printed all double excitations greater than 0.061758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3150 % Double Excitation Contribution : 11.6850 % ||T1||/||T2|| : 2.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.278800 | | 2 2 | 1 1 | 82 | | -0.560287 | | 3 3 | 1 1 | 97 | | -0.560307 | | 6 6 | 1 1 | 168 | | 0.264474 | | 7 7 | 1 1 | 183 | | 0.264478 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.090284 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.090287 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.171875 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.171880 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.068832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.187952 Printed all double excitations greater than 0.068367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0671 % Double Excitation Contribution : 4.9329 % ||T1||/||T2|| : 4.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.910302 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.055301 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.089041 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.045656 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.045657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044420 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7866715610 21.4064220944 2 0.8105740526 22.0568419770 3 0.8214757100 22.3534911648 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.612478137081979 @@ 1 2 -198.588575645476311 @@ 1 3 -198.577673988087867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2547 % Double Excitation Contribution (+/-): 1.1468 % / 1.5984 % ||T1||/||T2|| : 5.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.652034 | | 3 3 | 1 1 | 97 | | 0.652034 | | 5 5 | 1 2 | 140 | | 0.220476 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.061405 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.061405 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.074363 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.074363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution (+/-): 1.5206 % / 2.2162 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.691044 | | 3 3 | 1 1 | 97 | | -0.691044 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.075388 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.075388 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.082721 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.082721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3480 % Double Excitation Contribution (+/-): 0.3963 % / 1.2557 % ||T1||/||T2|| : 7.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.583679 | | 5 5 | 1 2 | 140 | | -0.759956 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.057126 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.033900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0867300651 2.3600451245 2 0.7211580898 19.6237098578 3 0.7486790251 20.3725926029 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.312419632997347 @@ 2 2 -198.677991608314272 @@ 2 3 -198.650470672983431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7941 % Double Excitation Contribution : 7.2059 % ||T1||/||T2|| : 3.5885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.956987 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.211693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6182 % Double Excitation Contribution : 12.3818 % ||T1||/||T2|| : 2.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.804335 | | 5 6 | 2 1 | 112 | | -0.468078 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.159231 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.241313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.187209 Printed all double excitations greater than 0.070376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8277 % Double Excitation Contribution : 6.1723 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.506999 | | 5 6 | 2 1 | 112 | | 0.819889 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.140864 | | 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.058105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193729 Printed all double excitations greater than 0.049688 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0513798070 1.3981156698 2 0.7096748602 19.3112352851 3 0.7304726179 19.8771710606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.347769891083999 @@ 2 2 -198.689474837917459 @@ 2 3 -198.668677080214849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1764 % Double Excitation Contribution (+/-): 0.3461 % / 1.4775 % ||T1||/||T2|| : 7.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.982308 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028935 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.088920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0693 % Double Excitation Contribution (+/-): 1.6018 % / 2.3288 % ||T1||/||T2|| : 4.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.969124 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.105676 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.115775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2377 % Double Excitation Contribution (+/-): 1.4917 % / 2.2706 % ||T1||/||T2|| : 5.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.971992 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.097920 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.103100 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.041969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0867300651 2.3600451245 2 0.7211580898 19.6237098578 3 0.7486790251 20.3725926029 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.312419632997319 @@ 3 2 -198.677991608314272 @@ 3 3 -198.650470672983431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7941 % Double Excitation Contribution : 7.2059 % ||T1||/||T2|| : 3.5885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.956987 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.211693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6182 % Double Excitation Contribution : 12.3818 % ||T1||/||T2|| : 2.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.804335 | | 5 7 | 2 1 | 120 | | -0.468078 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.159231 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.241313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.187209 Printed all double excitations greater than 0.070376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8277 % Double Excitation Contribution : 6.1723 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.506999 | | 5 7 | 2 1 | 120 | | 0.819889 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.140864 | | 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.058105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193729 Printed all double excitations greater than 0.049688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0513798070 1.3981156698 2 0.7096748602 19.3112352851 3 0.7304726179 19.8771710606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.347769891083971 @@ 3 2 -198.689474837917459 @@ 3 3 -198.668677080214820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1764 % Double Excitation Contribution (+/-): 0.3461 % / 1.4775 % ||T1||/||T2|| : 7.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.982308 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.088920 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0693 % Double Excitation Contribution (+/-): 1.6018 % / 2.3288 % ||T1||/||T2|| : 4.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.969124 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.105676 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.115775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2377 % Double Excitation Contribution (+/-): 1.4917 % / 2.2706 % ||T1||/||T2|| : 5.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.971992 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.097920 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.103100 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.041969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8223674507 22.3777566616 2 0.8233978175 22.4057943703 3 0.8947892643 24.3484544568 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.576782247458851 @@ 4 2 -198.575751880594737 @@ 4 3 -198.504360433853947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9087 % Double Excitation Contribution : 10.0913 % ||T1||/||T2|| : 2.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.664798 | | 3 2 | 1 1 | 25 | | 0.664798 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.170715 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.170715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.189640 Printed all double excitations greater than 0.063533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1833 % Double Excitation Contribution : 9.8167 % ||T1||/||T2|| : 3.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.666808 | | 3 2 | 1 1 | 25 | | -0.666808 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.170321 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.170321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.189930 Printed all double excitations greater than 0.062663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5683 % Double Excitation Contribution : 7.4317 % ||T1||/||T2|| : 3.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.668053 | | 7 6 | 1 1 | 71 | | -0.668053 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.138941 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.138941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054522 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8105752428 22.0568743619 2 0.8232423013 22.4015625585 3 0.8827438847 24.0206830050 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.588574455354603 @@ 4 2 -198.575907396818963 @@ 4 3 -198.516405813436847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution (+/-): 1.5206 % / 2.2162 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.691045 | | 3 2 | 1 1 | 25 | | 0.691045 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.075388 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.075388 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.082721 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.082721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5785 % Double Excitation Contribution (+/-): 1.8082 % / 2.6133 % ||T1||/||T2|| : 4.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686583 | | 3 2 | 1 1 | 25 | | -0.686583 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.080116 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.080116 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.087629 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.087629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3740 % Double Excitation Contribution (+/-): 1.4881 % / 2.1379 % ||T1||/||T2|| : 5.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.692209 | | 7 6 | 1 1 | 71 | | 0.692209 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.069214 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.075170 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.069214 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.075170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038084 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4575808211 12.4514075301 2 0.7708960771 20.9771493395 3 0.8162526207 22.2113636731 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.941568877014618 @@ 5 2 -198.628253621034816 @@ 5 3 -198.582897077459592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3976 % Double Excitation Contribution : 3.6024 % ||T1||/||T2|| : 5.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.226004 | | 3 7 | 1 1 | 184 | | 0.226004 | | 5 1 | 1 3 | 57 | | 0.909385 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.041556 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.063073 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.054907 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.043089 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.043088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6568 % Double Excitation Contribution : 8.3432 % ||T1||/||T2|| : 3.3145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.675508 | | 3 7 | 1 1 | 184 | | 0.675507 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.149257 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.149257 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.074104 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.074104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7794 % Double Excitation Contribution : 10.2206 % ||T1||/||T2|| : 2.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.584954 | | 3 7 | 1 1 | 184 | | 0.584951 | | 5 1 | 1 3 | 57 | | -0.210361 | | 5 1 | 2 3 | 58 | | -0.293751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.157934 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.157935 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.076095 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.076095 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068889 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1030393727 2.8038439582 2 0.7404267378 20.1480364405 3 0.7595855396 20.6693739579 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.296110325456453 @@ 5 2 -198.658722960359967 @@ 5 3 -198.639564158536359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5144 % Double Excitation Contribution (+/-): 0.1185 % / 0.3671 % ||T1||/||T2|| : 14.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.986039 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.016836 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.016086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1740 % Double Excitation Contribution (+/-): 1.2423 % / 1.5837 % ||T1||/||T2|| : 5.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684261 | | 3 7 | 1 1 | 184 | | 0.684292 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.070741 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.070744 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.063278 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.063281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7188 % Double Excitation Contribution (+/-): 1.3269 % / 1.9543 % ||T1||/||T2|| : 5.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.692874 | | 3 7 | 1 1 | 184 | | 0.692861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.074028 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.074027 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.068128 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.068127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036228 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453749829 3.9558545153 2 0.6703631920 18.2415103769 3 0.7942341850 21.6122115607 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.253774715178025 @@ 6 2 -198.728786506149817 @@ 6 3 -198.604915513117874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3147 % Double Excitation Contribution : 8.6853 % ||T1||/||T2|| : 3.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.949733 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.239345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2194 % Double Excitation Contribution : 8.7806 % ||T1||/||T2|| : 3.2231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.946784 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.209967 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.079392 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.063941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191018 Printed all double excitations greater than 0.059264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1441 % Double Excitation Contribution : 9.8559 % ||T1||/||T2|| : 3.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 47 | | 0.938296 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | -0.064239 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.065915 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.225436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062788 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** 3 8.78893915D-01 1.06243455D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11944670 2 0.65959305 3 0.87889392 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01062435 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1193539990 3.2477875241 2 0.6589979643 17.9322467994 3 0.7849845208 21.3605153955 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.279795699106415 @@ 6 2 -198.740151733844840 @@ 6 3 -198.614165177276476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9590 % Double Excitation Contribution (+/-): 0.3281 % / 1.7128 % ||T1||/||T2|| : 6.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.981753 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.099450 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.029141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5583 % Double Excitation Contribution (+/-): 1.3931 % / 2.0486 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.973420 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.103401 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.095289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7308 % Double Excitation Contribution (+/-): 1.7026 % / 2.5666 % ||T1||/||T2|| : 4.7354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 47 | | 0.970424 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.108740 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.115859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041324 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453749829 3.9558545153 2 0.6703631920 18.2415103769 3 0.7942341850 21.6122115607 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.253774715178025 @@ 7 2 -198.728786506149817 @@ 7 3 -198.604915513117874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3147 % Double Excitation Contribution : 8.6853 % ||T1||/||T2|| : 3.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.949733 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.239345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2194 % Double Excitation Contribution : 8.7806 % ||T1||/||T2|| : 3.2231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.946784 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.209967 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.079392 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.063941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191018 Printed all double excitations greater than 0.059264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1441 % Double Excitation Contribution : 9.8559 % ||T1||/||T2|| : 3.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 55 | | 0.938296 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | -0.064239 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.065915 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.225436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062788 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** 3 8.78893915D-01 1.06243455D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11944670 2 0.65959305 3 0.87889392 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01062435 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1193541446 3.2477914860 2 0.6589990270 17.9322757188 3 0.7849797447 21.3603854299 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.279795553507341 @@ 7 2 -198.740150671078055 @@ 7 3 -198.614169953425346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9590 % Double Excitation Contribution (+/-): 0.3281 % / 1.7128 % ||T1||/||T2|| : 6.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.981753 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.099450 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.029141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5584 % Double Excitation Contribution (+/-): 1.3930 % / 2.0486 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.973420 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.103398 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.095286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7307 % Double Excitation Contribution (+/-): 1.7026 % / 2.5667 % ||T1||/||T2|| : 4.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 55 | | 0.970420 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.108746 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.115864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7708960445 20.9771484542 2 0.7721809299 21.0121119621 3 0.9449544816 25.7135194602 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.628253653568947 @@ 8 2 -198.626968768253221 @@ 8 3 -198.454195216499869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6568 % Double Excitation Contribution : 8.3432 % ||T1||/||T2|| : 3.3145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.675665 | | 3 6 | 1 1 | 71 | | 0.675351 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.149221 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.149292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8130 % Double Excitation Contribution : 8.1870 % ||T1||/||T2|| : 3.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.675965 | | 3 6 | 1 1 | 71 | | 0.675998 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.149347 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.149339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191638 Printed all double excitations greater than 0.057226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9010 % Double Excitation Contribution : 9.0990 % ||T1||/||T2|| : 3.1607 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 | 40 | | -0.669975 | | 7 2 | 1 1 | 25 | | -0.670566 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.162282 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.162133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190684 Printed all double excitations greater than 0.060329 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7595851678 20.6693638414 2 0.7722999335 21.0153502171 3 0.9349761358 25.4419948583 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.639564530308434 @@ 8 2 -198.626849764570807 @@ 8 3 -198.464173562320497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7187 % Double Excitation Contribution (+/-): 1.3270 % / 1.9543 % ||T1||/||T2|| : 5.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692879 | | 3 6 | 1 1 | 71 | | 0.692857 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.074026 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.074029 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.068126 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.068129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3910 % Double Excitation Contribution (+/-): 1.4564 % / 2.1526 % ||T1||/||T2|| : 5.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692677 | | 3 6 | 1 1 | 71 | | -0.692644 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.076501 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.076504 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.070486 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.070489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8896 % Double Excitation Contribution (+/-): 1.6897 % / 2.4208 % ||T1||/||T2|| : 4.8299 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 | 40 | | 0.690376 | | 7 2 | 1 1 | 25 | | 0.690444 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.076767 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.084188 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.076758 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.084179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040548 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3991496981175544 Iter. 1: Coupled cluster CCSD energy : -199.3598172744539738 Iter. 2: Coupled cluster CCSD energy : -199.3724273677389931 Iter. 3: Coupled cluster CCSD energy : -199.3813360191710160 Iter. 4: Coupled cluster CCSD energy : -199.3822000466421969 Iter. 5: Coupled cluster CCSD energy : -199.3823954628842046 Iter. 6: Coupled cluster CCSD energy : -199.3824400499892135 Iter. 7: Coupled cluster CCSD energy : -199.3824265146031109 Iter. 8: Coupled cluster CCSD energy : -199.3824060709462742 Iter. 9: Coupled cluster CCSD energy : -199.3824012799400407 Iter. 10: Coupled cluster CCSD energy : -199.3824003956414685 Iter. 11: Coupled cluster CCSD energy : -199.3823993094539446 Iter. 12: Coupled cluster CCSD energy : -199.3823995851506083 Iter. 13: Coupled cluster CCSD energy : -199.3823994580284023 Iter. 14: Coupled cluster CCSD energy : -199.3823995100077013 Iter. 15: Coupled cluster CCSD energy : -199.3823995091841539 CCSD energy converged to within 0.10D-07 is -199.382399509184 Final 2-norm of the CC vector function: 2.58909958D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3991496981 Total CCSD energy: -199.3823995092 +--------------------------------------------+ ! 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: 92425 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 0.3030514253 8.2464487704 2 0.3057884844 8.3209279347 3 0.6613703749 17.9968033756 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.079348083840500 @@ 1 2 -199.076611024832914 @@ 1 3 -198.721029134316836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1194 % Double Excitation Contribution : 99.8806 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.015932 | | 3 3 | 1 1 | 97 | | 0.015932 | | 6 6 | 1 1 | 168 | | 0.015984 | | 7 7 | 1 1 | 183 | | -0.015984 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.552881 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.552881 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.411567 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.411567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.006910 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1555 % Double Excitation Contribution : 99.8445 % ||T1||/||T2|| : 0.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.016029 | | 3 3 | 1 1 | 97 | | 0.016029 | | 5 5 | 1 2 | 140 | | 0.017823 | | 6 6 | 1 1 | 168 | | -0.016350 | | 7 7 | 1 1 | 183 | | -0.016350 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.546817 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.546817 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.419153 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.419153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.007887 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0390 % Double Excitation Contribution : 81.9610 % ||T1||/||T2|| : 0.4691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.172904 | | 1 1 | 4 3 | 58 | | -0.123247 | | 5 5 | 1 2 | 140 | | -0.342980 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.834345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.084945 Printed all double excitations greater than 0.181065 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.7974627352 21.7000648796 2 0.8122752593 22.1031341659 3 0.8372420169 22.7825141975 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.584936774021884 @@ 1 2 -198.570124249853308 @@ 1 3 -198.545157492322716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8639 % Double Excitation Contribution (+/-): 0.3184 % / 1.8178 % ||T1||/||T2|| : 6.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.486982 | | 3 3 | 1 1 | 97 | | 0.486982 | | 5 5 | 1 2 | 140 | | 0.566051 | | 6 6 | 1 1 | 168 | | 0.264257 | | 7 7 | 1 1 | 183 | | 0.264257 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.029792 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.029792 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.061090 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050865 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8420 % Double Excitation Contribution (+/-): 0.3568 % / 1.8013 % ||T1||/||T2|| : 6.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.573655 | | 2 2 | 1 1 | 82 | | 0.361887 | | 3 3 | 1 1 | 97 | | 0.361887 | | 5 5 | 1 2 | 140 | | -0.542241 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.071814 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9587 % Double Excitation Contribution (+/-): 0.3515 % / 1.6897 % ||T1||/||T2|| : 6.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.643475 | | 3 3 | 1 1 | 97 | | -0.643475 | | 6 6 | 1 1 | 168 | | 0.268279 | | 7 7 | 1 1 | 183 | | -0.268279 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.030772 | | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.035275 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.030772 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.035275 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.061539 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.061539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028575 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.0771052053 2.0981393652 2 0.6647572388 18.0889646302 3 0.7634599570 20.7748022176 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.305294303915304 @@ 2 2 -198.717642270424676 @@ 2 3 -198.618939552230330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7483 % Double Excitation Contribution : 12.2517 % ||T1||/||T2|| : 2.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.929999 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.312527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.187348 Printed all double excitations greater than 0.070005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9518 % Double Excitation Contribution : 88.0482 % ||T1||/||T2|| : 0.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.124304 | | 5 6 | 1 1 | 111 | | 0.293493 | | 5 6 | 2 1 | 112 | | -0.086325 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.894568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.069143 Printed all double excitations greater than 0.187668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0473 % Double Excitation Contribution : 5.9527 % ||T1||/||T2|| : 3.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.774349 | | 5 6 | 2 1 | 112 | | 0.577775 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061548 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.050588 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.120313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048796 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.0460467531 1.2529958896 2 0.5970837866 16.2474763241 3 0.7308235376 19.8867200717 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.336352756106209 @@ 2 2 -198.785315722534335 @@ 2 3 -198.651575971570509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4534 % Double Excitation Contribution (+/-): 0.1667 % / 2.3800 % ||T1||/||T2|| : 6.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.977721 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.129425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6509 % Double Excitation Contribution (+/-): 3.0335 % / 72.3155 % ||T1||/||T2|| : 0.5720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.216354 | | 1 2 | 4 1 | 49 | | -0.120611 | | 5 6 | 1 1 | 111 | | 0.397034 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.813687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.099299 Printed all double excitations greater than 0.173608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8852 % Double Excitation Contribution (+/-): 0.3368 % / 1.7780 % ||T1||/||T2|| : 6.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.779346 | | 5 6 | 2 1 | 112 | | -0.595644 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.031459 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.052522 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.033634 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.036861 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.058442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029085 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.0771052053 2.0981393652 2 0.6647572388 18.0889646302 3 0.7634599570 20.7748022176 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.305294303915304 @@ 3 2 -198.717642270424676 @@ 3 3 -198.618939552230330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7483 % Double Excitation Contribution : 12.2517 % ||T1||/||T2|| : 2.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.929999 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.312527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.187348 Printed all double excitations greater than 0.070005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9518 % Double Excitation Contribution : 88.0482 % ||T1||/||T2|| : 0.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.124304 | | 5 7 | 1 1 | 119 | | 0.293493 | | 5 7 | 2 1 | 120 | | -0.086325 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.894568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.069143 Printed all double excitations greater than 0.187668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0473 % Double Excitation Contribution : 5.9527 % ||T1||/||T2|| : 3.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.774349 | | 5 7 | 2 1 | 120 | | 0.577775 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061548 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.050588 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.120313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048796 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.0460467531 1.2529958896 2 0.5970837866 16.2474763241 3 0.7308235376 19.8867200717 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.336352756106209 @@ 3 2 -198.785315722534335 @@ 3 3 -198.651575971570509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4534 % Double Excitation Contribution (+/-): 0.1667 % / 2.3800 % ||T1||/||T2|| : 6.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.977721 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.129425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6509 % Double Excitation Contribution (+/-): 3.0335 % / 72.3155 % ||T1||/||T2|| : 0.5720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.216354 | | 1 3 | 4 1 | 57 | | -0.120611 | | 5 7 | 1 1 | 119 | | 0.397034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.813687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.099299 Printed all double excitations greater than 0.173608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8852 % Double Excitation Contribution (+/-): 0.3368 % / 1.7780 % ||T1||/||T2|| : 6.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.779346 | | 5 7 | 2 1 | 120 | | -0.595644 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.031459 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.052522 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.033634 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.036861 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.058442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029085 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.3030514613 8.2464497487 2 0.7885564554 21.4577126785 3 0.8601000620 23.4045132460 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.079348047887322 @@ 4 2 -198.593843053808058 @@ 4 3 -198.522299447187464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.011406 | | 3 2 | 1 1 | 25 | | -0.011406 | | 6 7 | 1 1 | 86 | | 0.011442 | | 7 6 | 1 1 | 71 | | 0.011442 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.791624 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.589270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.004946 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3303 % Double Excitation Contribution : 97.6697 % ||T1||/||T2|| : 0.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.094713 | | 3 2 | 1 1 | 25 | | -0.094713 | | 6 7 | 1 1 | 86 | | -0.049601 | | 7 6 | 1 1 | 71 | | -0.049601 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.557367 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.758639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.030531 Printed all double excitations greater than 0.197656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1465 % Double Excitation Contribution : 6.8535 % ||T1||/||T2|| : 3.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.647458 | | 3 2 | 1 1 | 25 | | -0.647458 | | 6 7 | 1 1 | 86 | | 0.210060 | | 7 6 | 1 1 | 71 | | -0.210060 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | -0.064168 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.064168 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.127510 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.127510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193025 Printed all double excitations greater than 0.052358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.2989828593 8.1357374564 2 0.7073339167 19.2475349712 3 0.8372438909 22.7825651934 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.083416649891205 @@ 4 2 -198.675065592514130 @@ 4 3 -198.545155618260168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2325 % Double Excitation Contribution (+/-): 0.0787 % / 99.6888 % ||T1||/||T2|| : 0.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.021070 | | 3 2 | 1 1 | 25 | | 0.021070 | | 6 7 | 1 1 | 86 | | 0.023208 | | 7 6 | 1 1 | 71 | | -0.023208 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.809334 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.562101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.009644 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6235 % Double Excitation Contribution (+/-): 0.1021 % / 97.2744 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.097673 | | 3 2 | 1 1 | 25 | | 0.097673 | | 6 7 | 1 1 | 86 | | -0.054755 | | 7 6 | 1 1 | 71 | | 0.054755 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.529638 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.777094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.032394 Printed all double excitations greater than 0.197359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9587 % Double Excitation Contribution (+/-): 0.3517 % / 1.6896 % ||T1||/||T2|| : 6.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.643474 | | 3 2 | 1 1 | 25 | | 0.643474 | | 6 7 | 1 1 | 86 | | 0.268280 | | 7 6 | 1 1 | 71 | | 0.268280 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030802 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.035318 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030802 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.035318 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.061506 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.061506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028575 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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 0.4554552194 12.3935669660 2 0.7768087148 21.1380403963 3 0.8083161965 21.9954025863 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.926944289766340 @@ 5 2 -198.605590794375246 @@ 5 3 -198.574083312677914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5094 % Double Excitation Contribution : 6.4906 % ||T1||/||T2|| : 3.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.216537 | | 3 7 | 1 1 | 184 | | 0.216537 | | 5 1 | 1 3 | 57 | | 0.895434 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.064713 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.099179 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.069618 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.097029 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.097029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193400 Printed all double excitations greater than 0.050953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1039 % Double Excitation Contribution : 90.8961 % ||T1||/||T2|| : 0.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.206288 | | 3 7 | 1 1 | 184 | | -0.206288 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.639974 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.639974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.060345 Printed all double excitations greater than 0.190679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4487 % Double Excitation Contribution : 8.5513 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.668409 | | 3 7 | 1 1 | 184 | | 0.668409 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.117883 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.117883 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.060614 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.060614 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.105499 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.105499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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 0.0815447030 2.2189442434 2 0.3128861317 8.5140647424 3 0.3140127321 8.5447211005 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.300854806193996 @@ 5 2 -199.069513377530143 @@ 5 3 -199.068386777065427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5030 % Double Excitation Contribution (+/-): 0.1068 % / 0.3902 % ||T1||/||T2|| : 14.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.985831 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003063 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008105 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008081 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008863 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008477 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004242 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005356 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005507 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007788 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003726 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007788 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003726 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011041 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005827 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007986 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003651 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004254 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004254 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006695 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003572 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009362 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011033 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004758 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005225 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004538 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003356 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004048 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003283 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002851 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002980 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003369 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004249 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.002828 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003699 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006285 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003699 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006285 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002980 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003369 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004249 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.002828 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004366 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.002839 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009170 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004927 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003011 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004031 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.002927 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003156 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004086 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003327 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004927 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003011 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004031 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.002927 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003156 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004086 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003327 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003300 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002970 | | 1 5 5 5 | 1 2 1 2 | 115 141 | (-) 27835 | -0.002907 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003564 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003363 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003663 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005107 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003582 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004757 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003889 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005166 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003532 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003222 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004083 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003841 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004063 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.006909 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003663 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005107 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003582 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004757 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003889 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005166 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003532 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003363 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003222 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004083 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004063 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.006909 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003841 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006689 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003513 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004340 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003513 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008145 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003899 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003269 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.002915 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004077 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004044 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006689 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003513 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004340 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003513 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008145 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003899 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003269 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.002915 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004077 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.002820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2839 % Double Excitation Contribution (+/-): 0.0758 % / 99.6404 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.030381 | | 3 7 | 1 1 | 184 | | -0.030381 | | 6 2 | 1 1 | 85 | | -0.017827 | | 7 3 | 1 1 | 100 | | 0.017827 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697329 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.010656 Printed all double excitations greater than 0.199716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3712 % Double Excitation Contribution (+/-): 0.0746 % / 99.5542 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.030714 | | 3 7 | 1 1 | 184 | | -0.030714 | | 5 1 | 1 2 | 29 | | -0.012666 | | 5 1 | 1 3 | 57 | | -0.025714 | | 6 2 | 1 1 | 85 | | 0.017762 | | 7 3 | 1 1 | 100 | | 0.017762 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696982 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.012185 Printed all double excitations greater than 0.199628 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1235950616 3.3631927076 2 0.6170402653 16.7905197333 3 0.7106174326 19.3368839855 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.258804447587750 @@ 6 2 -198.765359243840123 @@ 6 3 -198.671782076555928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2734 % Double Excitation Contribution : 17.7266 % ||T1||/||T2|| : 2.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.900811 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.387748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.181409 Printed all double excitations greater than 0.084206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6011 % Double Excitation Contribution : 82.3989 % ||T1||/||T2|| : 0.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.132049 | | 5 2 | 1 1 | 46 | | 0.379909 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.862214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.083907 Printed all double excitations greater than 0.181548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2980 % Double Excitation Contribution : 6.7020 % ||T1||/||T2|| : 3.7311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.945382 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.156310 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.062993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193182 Printed all double excitations greater than 0.051776 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 3 8.37362296D-01 4.29921561D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10920305 2 0.68998276 3 0.83736230 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00429922 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1081639169 2.9432899000 2 0.5397798103 14.6881558065 3 0.6921840963 18.8352873895 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.274235592298822 @@ 6 2 -198.842619698898488 @@ 6 3 -198.690215412844395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3728 % Double Excitation Contribution (+/-): 0.1361 % / 3.4911 % ||T1||/||T2|| : 5.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.972858 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.167126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9092 % Double Excitation Contribution (+/-): 2.0602 % / 63.0306 % ||T1||/||T2|| : 0.7323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.222793 | | 1 6 | 4 1 | 115 | | -0.123524 | | 5 2 | 1 1 | 46 | | 0.511560 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.755961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.118168 Printed all double excitations greater than 0.161358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8696 % Double Excitation Contribution (+/-): 0.4650 % / 1.6654 % ||T1||/||T2|| : 6.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.952864 | | 5 2 | 2 1 | 47 | | 0.231389 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.076644 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029889 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.047511 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.037336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1235950616 3.3631927076 2 0.6170402653 16.7905197333 3 0.7106174326 19.3368839855 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.258804447587750 @@ 7 2 -198.765359243840123 @@ 7 3 -198.671782076555928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2734 % Double Excitation Contribution : 17.7266 % ||T1||/||T2|| : 2.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.900811 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.387748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.181409 Printed all double excitations greater than 0.084206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6011 % Double Excitation Contribution : 82.3989 % ||T1||/||T2|| : 0.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.132049 | | 5 3 | 1 1 | 54 | | 0.379909 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.862214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.083907 Printed all double excitations greater than 0.181548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2980 % Double Excitation Contribution : 6.7020 % ||T1||/||T2|| : 3.7311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.945382 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.156310 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.062993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193182 Printed all double excitations greater than 0.051776 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 3 8.37354311D-01 4.29570715D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10920294 2 0.68998275 3 0.83735431 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00429571 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1081639122 2.9432897734 2 0.5397798106 14.6881558163 3 0.6921841041 18.8352876003 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.274235596953503 @@ 7 2 -198.842619698536510 @@ 7 3 -198.690215405099423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3728 % Double Excitation Contribution (+/-): 0.1361 % / 3.4911 % ||T1||/||T2|| : 5.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.972858 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.167126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9092 % Double Excitation Contribution (+/-): 2.0602 % / 63.0306 % ||T1||/||T2|| : 0.7323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.222793 | | 1 7 | 4 1 | 123 | | -0.123524 | | 5 3 | 1 1 | 54 | | 0.511560 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.755961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.118168 Printed all double excitations greater than 0.161358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8696 % Double Excitation Contribution (+/-): 0.4650 % / 1.6654 % ||T1||/||T2|| : 6.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.952864 | | 5 3 | 2 1 | 55 | | 0.231389 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.076644 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029889 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.047511 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.037335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.3112588374 8.4697838137 2 0.7768086907 21.1380397399 3 0.8081665377 21.9913301635 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.071140671768745 @@ 8 2 -198.605590818496694 @@ 8 3 -198.574232971465108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0712 % Double Excitation Contribution : 99.9288 % ||T1||/||T2|| : 0.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.015156 | | 3 6 | 1 1 | 71 | | -0.015156 | | 6 3 | 1 1 | 40 | | -0.009043 | | 7 2 | 1 1 | 25 | | 0.009043 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698292 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.005336 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1030 % Double Excitation Contribution : 90.8970 % ||T1||/||T2|| : 0.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.206276 | | 3 6 | 1 1 | 71 | | 0.206276 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.639977 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.639977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.060342 Printed all double excitations greater than 0.190680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0121 % Double Excitation Contribution : 5.9879 % ||T1||/||T2|| : 3.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.676589 | | 3 6 | 1 1 | 71 | | 0.676625 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.116543 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.116536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048941 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.3128862734 8.5140686004 2 0.6935837025 18.8733726094 3 0.7900828139 21.4992470056 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.069513235752680 @@ 8 2 -198.688815806725472 @@ 8 3 -198.592316695325565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2838 % Double Excitation Contribution (+/-): 0.0757 % / 99.6405 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.030379 | | 3 6 | 1 1 | 71 | | -0.030379 | | 6 3 | 1 1 | 40 | | 0.017826 | | 7 2 | 1 1 | 25 | | 0.017826 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697329 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.010655 Printed all double excitations greater than 0.199716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4299 % Double Excitation Contribution (+/-): 0.1062 % / 96.4639 % ||T1||/||T2|| : 0.1885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.118451 | | 3 6 | 1 1 | 71 | | 0.118451 | | 6 3 | 1 1 | 40 | | -0.049974 | | 7 2 | 1 1 | 25 | | 0.049974 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.661445 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.661445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.037040 Printed all double excitations greater than 0.196540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0915 % Double Excitation Contribution (+/-): 0.4255 % / 1.4830 % ||T1||/||T2|| : 7.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.684094 | | 3 6 | 1 1 | 71 | | 0.684094 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.058337 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.058337 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.035144 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.035144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027629 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3823995091841539 Iter. 1: Coupled cluster CC3 energy : -199.4142423028887379 Iter. 2: Coupled cluster CC3 energy : -199.4106556391982110 Iter. 3: Coupled cluster CC3 energy : -199.4145577190032270 Iter. 4: Coupled cluster CC3 energy : -199.4150055408420030 Iter. 5: Coupled cluster CC3 energy : -199.4149530926616194 Iter. 6: Coupled cluster CC3 energy : -199.4149943691830060 Iter. 7: Coupled cluster CC3 energy : -199.4149860854713268 Iter. 8: Coupled cluster CC3 energy : -199.4149745404918690 Iter. 9: Coupled cluster CC3 energy : -199.4149796949918709 Iter. 10: Coupled cluster CC3 energy : -199.4149777194511728 Iter. 11: Coupled cluster CC3 energy : -199.4149797239600161 Iter. 12: Coupled cluster CC3 energy : -199.4149798162656282 Iter. 13: Coupled cluster CC3 energy : -199.4149800519149665 Iter. 14: Coupled cluster CC3 energy : -199.4149796046890231 Iter. 15: Coupled cluster CC3 energy : -199.4149797122442465 Iter. 16: Coupled cluster CC3 energy : -199.4149797982037455 Iter. 17: Coupled cluster CC3 energy : -199.4149798354976895 Iter. 18: Coupled cluster CC3 energy : -199.4149798347447415 CC3 energy converged to within 0.10D-07 is -199.414979834745 Final 2-norm of the CC vector function: 7.00992016D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3823995092 Total CC3 energy: -199.4149798347 +--------------------------------------------+ ! 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: 92425 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= 0.661370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473570344 4.0097888787 2 0.1523147464 4.1446950844 3 0.5234880915 14.2448355861 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.267622800361181 @@ 1 2 -199.262665088372898 @@ 1 3 -198.891491743281847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution : 99.9394 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010089 | | 3 3 | 1 1 | 97 | | 0.010089 | | 6 6 | 1 1 | 168 | | 0.011222 | | 6 6 | 5 1 | 172 | | 0.004941 | | 7 7 | 1 1 | 183 | | -0.011222 | | 7 7 | 5 1 | 187 | | -0.004941 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.569900 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.569900 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.387229 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.387229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.004925 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0839 % Double Excitation Contribution : 99.9161 % ||T1||/||T2|| : 0.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010478 | | 3 3 | 1 1 | 97 | | 0.010478 | | 5 5 | 1 2 | 140 | | 0.013848 | | 6 6 | 1 1 | 168 | | -0.011485 | | 7 7 | 1 1 | 183 | | -0.011485 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.555457 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.555457 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.407047 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.407047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.005794 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2781 % Double Excitation Contribution : 91.7219 % ||T1||/||T2|| : 0.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.112941 | | 1 1 | 4 3 | 58 | | -0.093439 | | 5 5 | 1 2 | 140 | | -0.231991 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.197004 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.197004 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.756650 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.301097 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.301097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.057543 Printed all double excitations greater than 0.191543 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= 0.523488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151410 4.120088 2 0.156232 4.251277 3 0.529142 14.398685 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= 0.529142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151249 4.115702 2 0.156077 4.247061 3 0.528921 14.392666 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= 0.528921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151255 4.115870 2 0.156083 4.247224 3 0.528930 14.392916 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.886049897515818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0622 % Double Excitation Contribution : 99.9378 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010279 | | 3 3 | 1 1 | 97 | | 0.010279 | | 6 6 | 1 1 | 168 | | 0.011383 | | 7 7 | 1 1 | 183 | | -0.011383 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.568592 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.568592 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.388917 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.388917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.004987 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0855 % Double Excitation Contribution : 99.9145 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010667 | | 3 3 | 1 1 | 97 | | 0.010667 | | 5 5 | 1 2 | 140 | | 0.013857 | | 6 6 | 1 1 | 168 | | -0.011638 | | 7 7 | 1 1 | 183 | | -0.011638 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.554693 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.554693 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.407896 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.407896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.005847 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5601 % Double Excitation Contribution : 91.4399 % ||T1||/||T2|| : 0.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.115954 | | 1 1 | 4 3 | 58 | | -0.095227 | | 5 5 | 1 2 | 140 | | -0.235324 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.766830 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.290059 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.290059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.058515 Printed all double excitations greater than 0.191248 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= 0.156083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161067 4.382844 2 0.165607 4.506392 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= 0.165607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160834 4.376523 2 0.165382 4.500264 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= 0.165382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160840 4.376670 2 0.165387 4.500407 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.249592903773362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0659 % Double Excitation Contribution : 99.9341 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010717 | | 3 3 | 1 1 | 97 | | 0.010717 | | 6 6 | 1 1 | 168 | | 0.011763 | | 7 7 | 1 1 | 183 | | -0.011763 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.565830 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.565830 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.392426 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.392426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.005134 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0893 % Double Excitation Contribution : 99.9107 % ||T1||/||T2|| : 0.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011104 | | 3 3 | 1 1 | 97 | | 0.011104 | | 5 5 | 1 2 | 140 | | 0.013921 | | 6 6 | 1 1 | 168 | | -0.011996 | | 7 7 | 1 1 | 183 | | -0.011996 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.553045 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.553045 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.409708 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.409708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.005978 Printed all double excitations greater than 0.199911 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160949 4.379656 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160947 4.379585 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.254033059981225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0660 % Double Excitation Contribution : 99.9340 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010724 | | 3 3 | 1 1 | 97 | | 0.010724 | | 6 6 | 1 1 | 168 | | 0.011772 | | 7 7 | 1 1 | 183 | | -0.011772 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.565825 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.565825 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.392432 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.392432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.005137 Printed all double excitations greater than 0.199934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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= 0.837242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7895591542 21.4849975007 2 0.7985973723 21.7309399269 3 0.8105391251 22.0558915513 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.625420680572944 @@ 1 2 -198.616382462437485 @@ 1 3 -198.604440709606848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7999 % Double Excitation Contribution (+/-): 6.6048 % / 13.5954 % ||T1||/||T2|| : 1.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.336226 | | 3 3 | 1 1 | 97 | | 0.336226 | | 5 5 | 1 2 | 140 | | 0.676694 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.173216 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.142720 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.173216 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.142720 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094866 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.162581 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.162581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.178662 Printed all double excitations greater than 0.089889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6394 % Double Excitation Contribution (+/-): 5.0220 % / 16.3386 % ||T1||/||T2|| : 1.9187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.532334 | | 3 3 | 1 1 | 97 | | 0.532334 | | 5 5 | 1 2 | 140 | | 0.223781 | | 6 6 | 1 1 | 168 | | 0.273846 | | 7 7 | 1 1 | 183 | | 0.273846 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.147601 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.180236 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.147601 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.180236 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.177280 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.177280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.177358 Printed all double excitations greater than 0.092435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3821 % Double Excitation Contribution (+/-): 1.6273 % / 4.9907 % ||T1||/||T2|| : 3.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.610649 | | 2 2 | 1 1 | 82 | | 0.296920 | | 3 3 | 1 1 | 97 | | 0.296920 | | 5 5 | 1 2 | 140 | | -0.563597 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.076762 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.055394 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.076762 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.055394 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.099464 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.067677 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.083161 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.083161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051451 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= 0.810539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790011 21.497303 2 0.799063 21.743621 3 0.810766 22.062061 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= 0.810766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790008 21.497223 2 0.799060 21.743532 3 0.810765 22.062026 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.604215284676087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0308 % Double Excitation Contribution (+/-): 5.8260 % / 12.1432 % ||T1||/||T2|| : 2.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.349295 | | 3 3 | 1 1 | 97 | | 0.349295 | | 5 5 | 1 2 | 140 | | 0.675993 | | 6 6 | 1 1 | 168 | | 0.183713 | | 7 7 | 1 1 | 183 | | 0.183713 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.162097 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.131598 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.162097 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.131598 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094674 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.150812 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.150812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.181142 Printed all double excitations greater than 0.084780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0672 % Double Excitation Contribution (+/-): 5.5292 % / 17.4035 % ||T1||/||T2|| : 1.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.532670 | | 3 3 | 1 1 | 97 | | 0.532670 | | 5 5 | 1 2 | 140 | | 0.182035 | | 6 6 | 1 1 | 168 | | 0.273565 | | 7 7 | 1 1 | 183 | | 0.273565 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.155409 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.187179 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.155409 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.187179 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.184692 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.184692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.175576 Printed all double excitations greater than 0.095776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0091 % Double Excitation Contribution (+/-): 1.7459 % / 5.2450 % ||T1||/||T2|| : 3.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.611858 | | 2 2 | 1 1 | 82 | | 0.292225 | | 3 3 | 1 1 | 97 | | 0.292225 | | 5 5 | 1 2 | 140 | | -0.565168 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.080563 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.059792 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.080563 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.059792 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.099609 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.067784 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.087508 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.087508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052881 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= 0.799060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790193 21.502247 2 0.799269 21.749215 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= 0.799269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790191 21.502191 2 0.799267 21.749159 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.615712927340866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9173 % Double Excitation Contribution (+/-): 5.5136 % / 11.5691 % ||T1||/||T2|| : 2.2032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.354640 | | 3 3 | 1 1 | 97 | | 0.354640 | | 5 5 | 1 2 | 140 | | 0.675382 | | 6 6 | 1 1 | 168 | | 0.186520 | | 7 7 | 1 1 | 183 | | 0.186520 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.157424 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.126955 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.157424 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.126955 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094542 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.145898 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.145898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.182118 Printed all double excitations greater than 0.082662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4094 % Double Excitation Contribution (+/-): 5.7451 % / 17.8455 % ||T1||/||T2|| : 1.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.532527 | | 3 3 | 1 1 | 97 | | 0.532527 | | 6 6 | 1 1 | 168 | | 0.273236 | | 7 7 | 1 1 | 183 | | 0.273236 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.158612 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.189936 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.158612 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.189936 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.187713 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.187713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.174825 Printed all double excitations greater than 0.097140 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790330 21.505976 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790330 21.505962 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.624650256563996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5791 % Double Excitation Contribution (+/-): 5.2813 % / 11.1395 % ||T1||/||T2|| : 2.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.358528 | | 3 3 | 1 1 | 97 | | 0.358528 | | 5 5 | 1 2 | 140 | | 0.674937 | | 6 6 | 1 1 | 168 | | 0.188527 | | 7 7 | 1 1 | 183 | | 0.188527 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.153851 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.123360 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.153851 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.123360 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094470 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.142097 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.142097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.182843 Printed all double excitations greater than 0.081045 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.763460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0666653272 1.8140558316 2 0.5186576311 14.1133920731 3 0.7587563761 20.6468112707 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.348314507555841 @@ 2 2 -198.896322203653199 @@ 2 3 -198.656223458685275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0861 % Double Excitation Contribution : 19.9139 % ||T1||/||T2|| : 2.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.888463 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.413212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.178982 Printed all double excitations greater than 0.089250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6849 % Double Excitation Contribution : 84.3151 % ||T1||/||T2|| : 0.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.084269 | | 5 6 | 1 1 | 111 | | 0.376232 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.878138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.079208 Printed all double excitations greater than 0.183646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1750 % Double Excitation Contribution : 11.8250 % ||T1||/||T2|| : 2.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.799732 | | 5 6 | 2 1 | 112 | | 0.484544 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.140268 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.203518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068775 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= 0.758756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066694 1.814834 2 0.518826 14.117978 3 0.758764 20.647013 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.656216043135998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0958 % Double Excitation Contribution : 19.9042 % ||T1||/||T2|| : 2.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.888518 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.413095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.178993 Printed all double excitations greater than 0.089228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6809 % Double Excitation Contribution : 84.3191 % ||T1||/||T2|| : 0.4312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.084299 | | 5 6 | 1 1 | 111 | | 0.376165 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.878147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.079198 Printed all double excitations greater than 0.183651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1816 % Double Excitation Contribution : 11.8184 % ||T1||/||T2|| : 2.7315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.799782 | | 5 6 | 2 1 | 112 | | 0.484531 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.140241 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.203440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.187810 Printed all double excitations greater than 0.068756 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= 0.518826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068090 1.852824 2 0.526878 14.337080 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= 0.526878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068045 1.851591 2 0.526627 14.330240 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= 0.526627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068046 1.851627 2 0.526635 14.330458 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.888345161713971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5472 % Double Excitation Contribution : 19.4528 % ||T1||/||T2|| : 2.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.891047 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.407868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.179496 Printed all double excitations greater than 0.088211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5147 % Double Excitation Contribution : 84.4853 % ||T1||/||T2|| : 0.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.086210 | | 5 6 | 1 1 | 111 | | 0.373112 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.878265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.078777 Printed all double excitations greater than 0.183832 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070381 1.915152 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070370 1.914866 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.344609809430239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2583 % Double Excitation Contribution : 18.7417 % ||T1||/||T2|| : 2.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.895015 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.399485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.180287 Printed all double excitations greater than 0.086583 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.730824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0429134513 1.1677344105 2 0.4442549824 12.0887930123 3 0.7242373255 19.7075001240 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.372066383466745 @@ 2 2 -198.970724852381579 @@ 2 3 -198.690742509221934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution (+/-): 0.1671 % / 4.0425 % ||T1||/||T2|| : 4.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.969417 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.178711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1742 % Double Excitation Contribution (+/-): 2.9399 % / 66.8859 % ||T1||/||T2|| : 0.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.144563 | | 5 6 | 1 1 | 111 | | 0.507936 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.787801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.109862 Printed all double excitations greater than 0.167124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8838 % Double Excitation Contribution (+/-): 0.4059 % / 3.7103 % ||T1||/||T2|| : 4.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.782517 | | 5 6 | 2 1 | 112 | | -0.573782 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.113052 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.065123 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.081799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040577 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= 0.724237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.042944 1.168572 2 0.444506 12.095626 3 0.724246 19.707743 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.690733585075634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7937 % Double Excitation Contribution (+/-): 0.1671 % / 4.0392 % ||T1||/||T2|| : 4.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.969435 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.178626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1706 % Double Excitation Contribution (+/-): 2.9402 % / 66.8893 % ||T1||/||T2|| : 0.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.144667 | | 5 6 | 1 1 | 111 | | 0.507852 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.787794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.109855 Printed all double excitations greater than 0.167128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8865 % Double Excitation Contribution (+/-): 0.4056 % / 3.7079 % ||T1||/||T2|| : 4.8281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.782549 | | 5 6 | 2 1 | 112 | | -0.573767 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.113020 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.065101 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.081758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040563 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= 0.444506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044139 1.201073 2 0.454296 12.362029 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= 0.454296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044100 1.200034 2 0.453980 12.353424 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= 0.453980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044101 1.200052 2 0.453990 12.353689 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.960990110611306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9175 % Double Excitation Contribution (+/-): 0.1665 % / 3.9160 % ||T1||/||T2|| : 4.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970098 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.175484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0018 % Double Excitation Contribution (+/-): 2.9519 % / 67.0463 % ||T1||/||T2|| : 0.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.148962 | | 5 6 | 1 1 | 111 | | 0.504059 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.787804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.109548 Printed all double excitations greater than 0.167330 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045657 1.242398 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045657 1.242378 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.369323286113996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0647 % Double Excitation Contribution (+/-): 0.1659 % / 3.7694 % ||T1||/||T2|| : 4.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970883 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.171665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039675 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.763460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0666653272 1.8140558316 2 0.5186576311 14.1133920731 3 0.7587563761 20.6468112707 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.348314507555841 @@ 3 2 -198.896322203653199 @@ 3 3 -198.656223458685304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0861 % Double Excitation Contribution : 19.9139 % ||T1||/||T2|| : 2.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.888463 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.413212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.178982 Printed all double excitations greater than 0.089250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6849 % Double Excitation Contribution : 84.3151 % ||T1||/||T2|| : 0.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.084269 | | 5 7 | 1 1 | 119 | | 0.376232 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.878138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.079208 Printed all double excitations greater than 0.183646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1750 % Double Excitation Contribution : 11.8250 % ||T1||/||T2|| : 2.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.799732 | | 5 7 | 2 1 | 120 | | 0.484544 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.140268 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.203518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068775 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= 0.758756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066694 1.814834 2 0.518826 14.117978 3 0.758764 20.647013 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.656216043135998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0958 % Double Excitation Contribution : 19.9042 % ||T1||/||T2|| : 2.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.888518 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.413095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.178993 Printed all double excitations greater than 0.089228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6809 % Double Excitation Contribution : 84.3191 % ||T1||/||T2|| : 0.4312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.084299 | | 5 7 | 1 1 | 119 | | 0.376165 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.878147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.079198 Printed all double excitations greater than 0.183651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1816 % Double Excitation Contribution : 11.8184 % ||T1||/||T2|| : 2.7315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.799782 | | 5 7 | 2 1 | 120 | | 0.484531 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.140241 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.203440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.187810 Printed all double excitations greater than 0.068756 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= 0.518826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068090 1.852824 2 0.526878 14.337080 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= 0.526878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068045 1.851591 2 0.526627 14.330240 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= 0.526627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068046 1.851627 2 0.526635 14.330458 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.888345161714000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5472 % Double Excitation Contribution : 19.4528 % ||T1||/||T2|| : 2.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.891047 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.407868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.179496 Printed all double excitations greater than 0.088211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5147 % Double Excitation Contribution : 84.4853 % ||T1||/||T2|| : 0.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.086210 | | 5 7 | 1 1 | 119 | | 0.373112 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.878265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.078777 Printed all double excitations greater than 0.183832 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070381 1.915152 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070370 1.914866 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.344609809430239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2583 % Double Excitation Contribution : 18.7417 % ||T1||/||T2|| : 2.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.895015 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.399485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.180287 Printed all double excitations greater than 0.086583 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.730824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0429134513 1.1677344105 2 0.4442549824 12.0887930123 3 0.7242373255 19.7075001240 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.372066383466745 @@ 3 2 -198.970724852381579 @@ 3 3 -198.690742509221963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution (+/-): 0.1671 % / 4.0425 % ||T1||/||T2|| : 4.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.969417 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.178711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1742 % Double Excitation Contribution (+/-): 2.9399 % / 66.8859 % ||T1||/||T2|| : 0.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.144563 | | 5 7 | 1 1 | 119 | | 0.507936 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.787801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.109862 Printed all double excitations greater than 0.167124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8838 % Double Excitation Contribution (+/-): 0.4059 % / 3.7103 % ||T1||/||T2|| : 4.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.782517 | | 5 7 | 2 1 | 120 | | -0.573782 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.113052 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.065123 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.081799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040577 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= 0.724237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.042944 1.168572 2 0.444506 12.095626 3 0.724246 19.707743 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.690733585075634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7937 % Double Excitation Contribution (+/-): 0.1671 % / 4.0392 % ||T1||/||T2|| : 4.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.969435 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.178626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1706 % Double Excitation Contribution (+/-): 2.9402 % / 66.8893 % ||T1||/||T2|| : 0.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.144667 | | 5 7 | 1 1 | 119 | | 0.507852 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.787794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.109855 Printed all double excitations greater than 0.167128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8865 % Double Excitation Contribution (+/-): 0.4056 % / 3.7079 % ||T1||/||T2|| : 4.8281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.782549 | | 5 7 | 2 1 | 120 | | -0.573767 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.113020 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.065101 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.081758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040563 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= 0.444506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044139 1.201073 2 0.454296 12.362029 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= 0.454296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044100 1.200034 2 0.453980 12.353424 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= 0.453980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044101 1.200052 2 0.453990 12.353689 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.960990110611306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9175 % Double Excitation Contribution (+/-): 0.1665 % / 3.9160 % ||T1||/||T2|| : 4.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970098 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.175484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0018 % Double Excitation Contribution (+/-): 2.9519 % / 67.0463 % ||T1||/||T2|| : 0.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.148962 | | 5 7 | 1 1 | 119 | | 0.504059 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.787804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.109548 Printed all double excitations greater than 0.167330 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045657 1.242398 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045657 1.242378 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.369323286113996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0647 % Double Excitation Contribution (+/-): 0.1659 % / 3.7694 % ||T1||/||T2|| : 4.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970883 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.171665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039675 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.860100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410049527 3.8369399446 2 0.5158068666 14.0358188243 3 0.8083534406 21.9964160493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.273974882002250 @@ 4 2 -198.899172968175719 @@ 4 3 -198.606626394156734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0297 % Double Excitation Contribution : 99.9703 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.006992 | | 3 2 | 1 1 | 25 | | -0.006992 | | 6 7 | 1 1 | 86 | | 0.007825 | | 6 7 | 5 1 | 90 | | 0.003542 | | 7 6 | 1 1 | 71 | | 0.007825 | | 7 6 | 5 1 | 75 | | 0.003542 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.819342 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.550022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.003448 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0765 % Double Excitation Contribution : 99.9235 % ||T1||/||T2|| : 0.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.015739 | | 3 2 | 1 1 | 25 | | -0.015739 | | 6 7 | 1 1 | 86 | | -0.008423 | | 7 6 | 1 1 | 71 | | -0.008423 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.544044 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.811583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.005530 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1757 % Double Excitation Contribution : 99.8243 % ||T1||/||T2|| : 0.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.025137 | | 3 2 | 1 1 | 25 | | 0.025137 | | 6 7 | 1 1 | 86 | | -0.014881 | | 7 6 | 1 1 | 71 | | 0.014881 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | -0.472563 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | 0.472563 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | -0.493961 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | 0.493961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008384 Printed all double excitations greater than 0.199824 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142723 3.883682 2 0.520410 14.161085 3 0.810219 22.047179 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142662 3.882020 2 0.520248 14.156659 3 0.810153 22.045378 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.604827058170031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007056 | | 3 2 | 1 1 | 25 | | -0.007056 | | 6 7 | 1 1 | 86 | | 0.007887 | | 6 7 | 5 1 | 90 | | 0.003540 | | 7 6 | 1 1 | 71 | | 0.007887 | | 7 6 | 5 1 | 75 | | 0.003540 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.818452 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.551263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.003470 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0800 % Double Excitation Contribution : 99.9200 % ||T1||/||T2|| : 0.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.016128 | | 3 2 | 1 1 | 25 | | -0.016128 | | 6 7 | 1 1 | 86 | | -0.008689 | | 7 6 | 1 1 | 71 | | -0.008689 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.544887 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.810400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.005658 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1924 % Double Excitation Contribution : 99.8076 % ||T1||/||T2|| : 0.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.026412 | | 3 2 | 1 1 | 25 | | 0.026412 | | 6 7 | 1 1 | 86 | | -0.015436 | | 7 6 | 1 1 | 71 | | 0.015436 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | -0.472856 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | 0.472856 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | -0.493507 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | 0.493507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008772 Printed all double excitations greater than 0.199808 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151502 4.122576 2 0.542773 14.769593 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150859 4.105075 2 0.541197 14.726715 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150904 4.106305 2 0.541308 14.729738 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150901 4.106218 2 0.541300 14.729523 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.873679805419471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0318 % Double Excitation Contribution : 99.9682 % ||T1||/||T2|| : 0.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007350 | | 3 2 | 1 1 | 25 | | -0.007350 | | 6 7 | 1 1 | 86 | | 0.008135 | | 7 6 | 1 1 | 71 | | 0.008135 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.814487 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.556732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.003566 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0990 % Double Excitation Contribution : 99.9010 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.018062 | | 3 2 | 1 1 | 25 | | -0.018062 | | 6 7 | 1 1 | 86 | | -0.009978 | | 7 6 | 1 1 | 71 | | -0.009978 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.548471 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.805045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.006292 Printed all double excitations greater than 0.199901 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161191 4.386235 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160941 4.379423 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160947 4.379589 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.254032903370302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0338 % Double Excitation Contribution : 99.9662 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007678 | | 3 2 | 1 1 | 25 | | -0.007678 | | 6 7 | 1 1 | 86 | | 0.008427 | | 7 6 | 1 1 | 71 | | 0.008427 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.810478 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.562178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.003678 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.837244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1340598570 3.6479542766 2 0.4327465622 11.7756329709 3 0.7953091146 21.6414618822 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.280919977722704 @@ 4 2 -198.982233272495222 @@ 4 3 -198.619670720177140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1134 % Double Excitation Contribution (+/-): 0.0783 % / 99.8083 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.012754 | | 3 2 | 1 1 | 25 | | 0.012754 | | 6 7 | 1 1 | 86 | | 0.015803 | | 6 7 | 5 1 | 90 | | 0.007329 | | 7 6 | 1 1 | 71 | | -0.015803 | | 7 6 | 5 1 | 75 | | -0.007329 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.854481 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.491663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.006734 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2171 % Double Excitation Contribution (+/-): 0.0900 % / 99.6929 % ||T1||/||T2|| : 0.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.026901 | | 3 2 | 1 1 | 25 | | 0.026901 | | 6 7 | 1 1 | 86 | | -0.011704 | | 7 6 | 1 1 | 71 | | 0.011704 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.485645 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.847629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.009320 Printed all double excitations greater than 0.199783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0453 % Double Excitation Contribution (+/-): 31.6165 % / 68.3381 % ||T1||/||T2|| : 0.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 46 | | 0.004596 | | 3 2 | 7 1 | 31 | | 0.004596 | | 6 7 | 1 1 | 86 | | -0.012957 | | 7 6 | 1 1 | 71 | | -0.012961 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.387119 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.381291 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.387118 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381371 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.403667 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.403582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.004258 Printed all double excitations greater than 0.199955 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135554 3.688620 2 0.436519 11.878279 3 0.796831 21.682870 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.796831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135501 3.687167 2 0.436384 11.874618 3 0.796776 21.681387 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.618203506151957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1146 % Double Excitation Contribution (+/-): 0.0781 % / 99.8073 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.012854 | | 3 2 | 1 1 | 25 | | 0.012854 | | 6 7 | 1 1 | 86 | | 0.015907 | | 6 7 | 5 1 | 90 | | 0.007324 | | 7 6 | 1 1 | 71 | | -0.015907 | | 7 6 | 5 1 | 75 | | -0.007324 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.853280 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.493652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.006770 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2247 % Double Excitation Contribution (+/-): 0.0900 % / 99.6853 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.027390 | | 3 2 | 1 1 | 25 | | 0.027390 | | 6 7 | 1 1 | 86 | | -0.012061 | | 7 6 | 1 1 | 71 | | 0.012061 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.487303 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.846180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.009480 Printed all double excitations greater than 0.199775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0470 % Double Excitation Contribution (+/-): 31.5419 % / 68.4110 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 46 | | 0.004600 | | 3 2 | 7 1 | 31 | | 0.004600 | | 6 7 | 1 1 | 86 | | -0.013278 | | 7 6 | 1 1 | 71 | | -0.013282 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.386623 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.381665 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.386621 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381756 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.403768 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.403670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.004338 Printed all double excitations greater than 0.199953 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146999 4.000044 2 0.464133 12.629713 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146189 3.978003 2 0.462251 12.578503 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146244 3.979504 2 0.462380 12.582001 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146240 3.979401 2 0.462371 12.581761 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.952608601696852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1228 % Double Excitation Contribution (+/-): 0.0769 % / 99.8004 % ||T1||/||T2|| : 0.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013542 | | 3 2 | 1 1 | 25 | | 0.013542 | | 6 7 | 1 1 | 86 | | 0.016572 | | 6 7 | 5 1 | 90 | | 0.007293 | | 7 6 | 1 1 | 71 | | -0.016572 | | 7 6 | 5 1 | 75 | | -0.007293 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.845343 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.506539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.007008 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2839 % Double Excitation Contribution (+/-): 0.0901 % / 99.6261 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.030965 | | 3 2 | 1 1 | 25 | | 0.030965 | | 6 7 | 1 1 | 86 | | -0.014623 | | 7 6 | 1 1 | 71 | | 0.014623 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.497813 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.836416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.010656 Printed all double excitations greater than 0.199716 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154871 4.214258 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154652 4.208285 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154657 4.208437 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.260322613812122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1290 % Double Excitation Contribution (+/-): 0.0760 % / 99.7949 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014049 | | 3 2 | 1 1 | 25 | | 0.014049 | | 6 7 | 1 1 | 86 | | 0.017056 | | 6 7 | 5 1 | 90 | | 0.007276 | | 7 6 | 1 1 | 71 | | -0.017056 | | 7 6 | 5 1 | 75 | | -0.007276 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.840172 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.514689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.007185 Printed all double excitations greater than 0.199871 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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= 0.808316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4252247967 11.5709553196 2 0.5053669669 13.7517347042 3 0.5856057879 15.9351440888 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.989755038006820 @@ 5 2 -198.909612867812399 @@ 5 3 -198.829374046892639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3620 % Double Excitation Contribution : 12.6380 % ||T1||/||T2|| : 2.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.892241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.093039 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.203606 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.203606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.186935 Printed all double excitations greater than 0.071100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0792 % Double Excitation Contribution : 99.9208 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.015442 | | 3 7 | 1 1 | 184 | | -0.015442 | | 6 2 | 1 1 | 85 | | 0.009570 | | 7 3 | 1 1 | 100 | | -0.009570 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.690105 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.690105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.005629 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0295 % Double Excitation Contribution : 90.9705 % ||T1||/||T2|| : 0.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.124501 | | 5 1 | 1 3 | 57 | | 0.263772 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.644797 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.644797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.060098 Printed all double excitations greater than 0.190757 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= 0.585606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430858 11.724249 2 0.523534 14.246098 3 0.600785 16.348183 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= 0.600785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430515 11.714913 2 0.522396 14.215116 3 0.599830 16.322213 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= 0.599830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430535 11.715454 2 0.522468 14.217089 3 0.599891 16.323860 Converged root to diff. -0.000061 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.815089010952391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1470 % Double Excitation Contribution : 11.8530 % ||T1||/||T2|| : 2.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.893593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.095487 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.192395 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.192395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.187773 Printed all double excitations greater than 0.068856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0955 % Double Excitation Contribution : 99.9045 % ||T1||/||T2|| : 0.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.017305 | | 3 7 | 1 1 | 184 | | -0.017305 | | 6 2 | 1 1 | 85 | | 0.010421 | | 7 3 | 1 1 | 100 | | -0.010421 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688714 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.006182 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0869 % Double Excitation Contribution : 91.9131 % ||T1||/||T2|| : 0.2966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.128238 | | 5 1 | 1 3 | 57 | | 0.244113 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.647211 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.647211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.056875 Printed all double excitations greater than 0.191743 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= 0.522468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432238 11.761790 2 0.528137 14.371335 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= 0.528137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432117 11.758507 2 0.527733 14.360336 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= 0.527733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432125 11.758720 2 0.527762 14.361128 Converged root to diff. -0.000029 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.887218084629268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3703 % Double Excitation Contribution : 11.6297 % ||T1||/||T2|| : 2.7566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.893912 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.096197 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.189078 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.189078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.188011 Printed all double excitations greater than 0.068205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1011 % Double Excitation Contribution : 99.8989 % ||T1||/||T2|| : 0.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.017903 | | 3 7 | 1 1 | 184 | | -0.017903 | | 6 2 | 1 1 | 85 | | 0.010693 | | 7 3 | 1 1 | 100 | | -0.010693 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688275 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.006361 Printed all double excitations greater than 0.199899 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434073 11.811729 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434039 11.810790 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.980941273952141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6268 % Double Excitation Contribution : 11.3732 % ||T1||/||T2|| : 2.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.894188 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.097007 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.185173 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.185173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.188284 Printed all double excitations greater than 0.067448 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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= 0.314013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0973237801 2.6483147734 2 0.1698144454 4.6208861192 3 0.1712029598 4.6586695168 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.317656054630987 @@ 5 2 -199.245165389308909 @@ 5 3 -199.243776874951379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4254 % Double Excitation Contribution (+/-): 0.1141 % / 0.4605 % ||T1||/||T2|| : 13.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.985824 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003105 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008908 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008865 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009535 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008964 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004500 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005541 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005655 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008219 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003692 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008219 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003692 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011157 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006065 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008314 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003676 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004743 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004743 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007140 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003802 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010227 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011625 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004969 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005441 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004667 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003647 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004325 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003504 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003414 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003732 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004699 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003823 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006657 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003823 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006657 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003414 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003732 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004699 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004248 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003034 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009953 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004983 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003220 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004091 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003199 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003994 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003308 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004983 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003220 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004091 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003199 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003994 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003308 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003304 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003469 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004000 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005308 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003739 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004762 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003986 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005106 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003728 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003290 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003976 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004380 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007484 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004000 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005308 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003739 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004762 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003986 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005106 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003728 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003290 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004380 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007484 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003976 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007698 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003713 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004762 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003735 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009438 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003974 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003627 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003059 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013580 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004077 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003113 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004340 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007698 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003713 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004762 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003735 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009438 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003974 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003627 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003059 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013580 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004077 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003113 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.003032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1477 % Double Excitation Contribution (+/-): 0.0733 % / 99.7791 % ||T1||/||T2|| : 0.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.020172 | | 3 7 | 1 1 | 184 | | -0.020172 | | 6 2 | 1 1 | 85 | | -0.013303 | | 7 3 | 1 1 | 100 | | 0.013303 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697234 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007686 Printed all double excitations greater than 0.199852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7092 % Double Excitation Contribution (+/-): 0.0724 % / 99.2183 % ||T1||/||T2|| : 0.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.019509 | | 3 7 | 1 1 | 184 | | -0.019509 | | 5 1 | 1 3 | 57 | | -0.073986 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695237 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.016843 Printed all double excitations greater than 0.199290 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= 0.171203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097514 2.653486 2 0.173230 4.713836 3 0.174606 4.751266 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= 0.174606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097510 2.653395 2 0.173151 4.711687 3 0.174527 4.749125 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.240452693113980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4298 % Double Excitation Contribution (+/-): 0.1139 % / 0.4563 % ||T1||/||T2|| : 13.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.985835 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003104 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008885 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008841 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009520 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008954 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004493 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005538 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005653 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008213 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003697 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008213 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003697 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011143 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006053 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008290 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003677 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004728 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004728 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007130 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003796 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010204 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011613 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004965 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005437 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004664 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003636 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004318 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003499 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003393 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003719 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004684 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003823 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006645 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003823 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006645 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003393 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003719 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004684 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004253 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003029 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009928 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004987 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003210 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004091 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003196 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004001 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003309 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004987 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003210 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004091 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003196 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004001 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003309 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003306 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003475 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003982 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005304 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003730 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004769 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003980 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005113 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003723 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003289 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003971 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004374 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007466 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003982 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005304 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003730 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004769 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003980 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005113 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003723 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003289 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004374 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007466 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003971 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007673 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003711 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004750 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003729 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009406 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003973 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003616 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003054 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012993 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004000 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003096 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004334 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007673 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003711 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004750 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003729 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009406 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003973 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003616 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003054 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012993 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004000 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003096 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.003020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1511 % Double Excitation Contribution (+/-): 0.0729 % / 99.7760 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.020483 | | 3 7 | 1 1 | 184 | | -0.020483 | | 6 2 | 1 1 | 85 | | -0.013448 | | 7 3 | 1 1 | 100 | | 0.013448 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697186 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007774 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6709 % Double Excitation Contribution (+/-): 0.0721 % / 99.2570 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.019855 | | 3 7 | 1 1 | 184 | | -0.019855 | | 5 1 | 1 3 | 57 | | -0.071148 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695336 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.016382 Printed all double excitations greater than 0.199328 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= 0.173151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097512 2.653433 2 0.173185 4.712606 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.241794752627584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4298 % Double Excitation Contribution (+/-): 0.1139 % / 0.4563 % ||T1||/||T2|| : 13.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.985835 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003104 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008885 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008841 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009520 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008954 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004493 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005538 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005653 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008213 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003697 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008213 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003697 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011143 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006053 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008290 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003677 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004728 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004728 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007130 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003796 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010204 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011613 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004965 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005437 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004664 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003636 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004318 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003499 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003393 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003719 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004684 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003823 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006645 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003823 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006645 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003393 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003719 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004684 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004253 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003029 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009928 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004987 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003210 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004091 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003196 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004001 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003309 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004987 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003210 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004091 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003196 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004001 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003309 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003306 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003475 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003982 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005304 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003730 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004769 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003980 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005113 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003723 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003289 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003971 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004374 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007466 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003982 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005304 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003730 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004769 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003980 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005113 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003723 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003289 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004374 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007466 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003971 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007673 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003711 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004750 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003729 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009406 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003973 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003616 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003054 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012993 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004000 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003096 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004334 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007673 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003711 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004750 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003729 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009406 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003973 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003616 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003054 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012993 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004000 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003096 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.003020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1511 % Double Excitation Contribution (+/-): 0.0729 % / 99.7760 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.020483 | | 3 7 | 1 1 | 184 | | -0.020483 | | 6 2 | 1 1 | 85 | | -0.013448 | | 7 3 | 1 1 | 100 | | 0.013448 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697186 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007774 Printed all double excitations greater than 0.199849 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097607 2.656018 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.317372982178256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4305 % Double Excitation Contribution (+/-): 0.1137 % / 0.4557 % ||T1||/||T2|| : 13.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.985837 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003104 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008877 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008831 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009514 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008949 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004490 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005536 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005652 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008207 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003696 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008207 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003696 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011136 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006048 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008275 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003676 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004720 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004720 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007125 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003793 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010195 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011608 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004963 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005435 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004664 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003628 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004313 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003495 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003384 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003713 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004676 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003821 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006643 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003821 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006643 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003384 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003713 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004676 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004254 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003026 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009916 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004986 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003206 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004090 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003195 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004003 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003310 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004986 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003206 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004090 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003195 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004003 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003310 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003306 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003476 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003974 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005301 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003727 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004772 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003978 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005116 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003721 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003288 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003971 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004369 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007461 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003974 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005301 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003727 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004772 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003978 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005116 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003721 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003288 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004369 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007461 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003971 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007661 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003709 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004746 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003727 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009391 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003972 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003612 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003053 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012968 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003987 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003089 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004330 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007661 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003709 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004746 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003727 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009391 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003972 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003612 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003053 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012968 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003987 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003089 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.003019 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.710617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1000896022 2.7235766217 2 0.4819782434 13.1152951607 3 0.7073580643 19.2481920628 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.314890232514358 @@ 6 2 -198.933001591391900 @@ 6 3 -198.707621770405211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8307 % Double Excitation Contribution : 31.1693 % ||T1||/||T2|| : 1.4860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.823713 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.530392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.165928 Printed all double excitations greater than 0.111659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1770 % Double Excitation Contribution : 73.8230 % ||T1||/||T2|| : 0.5955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.494482 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.814497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.102327 Printed all double excitations greater than 0.171841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9905 % Double Excitation Contribution : 10.0095 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.929606 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.204621 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.096167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063276 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= 0.707358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100119 2.724390 2 0.482085 13.118195 3 0.707360 19.248234 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.707620223126014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8429 % Double Excitation Contribution : 31.1571 % ||T1||/||T2|| : 1.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.823787 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.530275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.165943 Printed all double excitations greater than 0.111637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1702 % Double Excitation Contribution : 73.8298 % ||T1||/||T2|| : 0.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.494408 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.814529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.102314 Printed all double excitations greater than 0.171848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9948 % Double Excitation Contribution : 10.0052 % ||T1||/||T2|| : 2.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.929634 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.204565 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.096162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.189731 Printed all double excitations greater than 0.063262 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= 0.482085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102061 2.777211 2 0.489061 13.308031 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= 0.489061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102002 2.775611 2 0.488861 13.302591 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= 0.488861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102003 2.775656 2 0.488867 13.302751 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.926112727203815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6193 % Double Excitation Contribution : 30.3807 % ||T1||/||T2|| : 1.5138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.828467 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.523063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.166876 Printed all double excitations greater than 0.110237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7658 % Double Excitation Contribution : 74.2342 % ||T1||/||T2|| : 0.5891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.489763 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.816312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.101520 Printed all double excitations greater than 0.172319 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104918 2.854964 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104896 2.854370 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.310083676386540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7325 % Double Excitation Contribution : 29.2675 % ||T1||/||T2|| : 1.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.835127 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.512547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.168205 Printed all double excitations greater than 0.108199 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.692184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0947944430 2.5794880099 2 0.3940003084 10.7212937699 3 0.6890453302 18.7498772181 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.320185391726397 @@ 6 2 -199.020979526373623 @@ 6 3 -198.725934504546046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3927 % Double Excitation Contribution (+/-): 0.1232 % / 7.4841 % ||T1||/||T2|| : 3.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.952594 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.257782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7694 % Double Excitation Contribution (+/-): 1.8774 % / 49.3533 % ||T1||/||T2|| : 0.9757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.143737 | | 5 2 | 1 1 | 46 | | 0.665708 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.669011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139670 Printed all double excitations greater than 0.143151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7292 % Double Excitation Contribution (+/-): 0.6193 % / 2.6515 % ||T1||/||T2|| : 5.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.947065 | | 5 2 | 2 1 | 47 | | 0.231520 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.098149 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041304 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.054895 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.064666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036171 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= 0.689045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094812 2.579975 2 0.394115 10.724417 3 0.689046 18.749892 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.725933949273241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3971 % Double Excitation Contribution (+/-): 0.1232 % / 7.4797 % ||T1||/||T2|| : 3.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.952617 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.257695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192247 Printed all double excitations greater than 0.055147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7596 % Double Excitation Contribution (+/-): 1.8777 % / 49.3627 % ||T1||/||T2|| : 0.9755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.143782 | | 5 2 | 1 1 | 46 | | 0.665621 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.669071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139656 Printed all double excitations greater than 0.143165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7305 % Double Excitation Contribution (+/-): 0.6189 % / 2.6506 % ||T1||/||T2|| : 5.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.947078 | | 5 2 | 2 1 | 47 | | 0.231495 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.098126 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041297 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.054870 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.064659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 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= 0.394115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096739 2.632410 2 0.403950 10.992041 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= 0.403950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096678 2.630741 2 0.403650 10.983884 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= 0.403650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096679 2.630771 2 0.403659 10.984123 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -199.011320712551822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7621 % Double Excitation Contribution (+/-): 0.1233 % / 7.1146 % ||T1||/||T2|| : 3.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.954563 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.250750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192626 Printed all double excitations greater than 0.053807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0216 % Double Excitation Contribution (+/-): 1.8914 % / 50.0869 % ||T1||/||T2|| : 0.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.148633 | | 5 2 | 1 1 | 46 | | 0.658400 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.673485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.138595 Printed all double excitations greater than 0.144192 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098441 2.678724 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098441 2.678715 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.316538857790391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0703 % Double Excitation Contribution (+/-): 0.1234 % / 6.8062 % ||T1||/||T2|| : 3.6648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.956198 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.244729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.052649 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.710617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1000896022 2.7235766217 2 0.4819782434 13.1152951607 3 0.7073580643 19.2481920628 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.314890232514358 @@ 7 2 -198.933001591391900 @@ 7 3 -198.707621770405183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8307 % Double Excitation Contribution : 31.1693 % ||T1||/||T2|| : 1.4860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.823713 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.530392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.165928 Printed all double excitations greater than 0.111659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1770 % Double Excitation Contribution : 73.8230 % ||T1||/||T2|| : 0.5955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.494482 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.814497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.102327 Printed all double excitations greater than 0.171841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9905 % Double Excitation Contribution : 10.0095 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.929606 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.204621 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.096167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063276 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= 0.707358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100119 2.724390 2 0.482085 13.118195 3 0.707360 19.248234 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.707620223126014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8429 % Double Excitation Contribution : 31.1571 % ||T1||/||T2|| : 1.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.823787 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.530275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.165943 Printed all double excitations greater than 0.111637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1702 % Double Excitation Contribution : 73.8298 % ||T1||/||T2|| : 0.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.494408 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.814529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.102314 Printed all double excitations greater than 0.171848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9948 % Double Excitation Contribution : 10.0052 % ||T1||/||T2|| : 2.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.929634 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.204565 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.096162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.189731 Printed all double excitations greater than 0.063262 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= 0.482085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102061 2.777211 2 0.489061 13.308031 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= 0.489061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102002 2.775611 2 0.488861 13.302591 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= 0.488861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102003 2.775656 2 0.488867 13.302751 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.926112727203815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6193 % Double Excitation Contribution : 30.3807 % ||T1||/||T2|| : 1.5138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.828467 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.523063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.166876 Printed all double excitations greater than 0.110237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7658 % Double Excitation Contribution : 74.2342 % ||T1||/||T2|| : 0.5891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.489763 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.816312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.101520 Printed all double excitations greater than 0.172319 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104918 2.854964 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104896 2.854370 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.310083676386540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7325 % Double Excitation Contribution : 29.2675 % ||T1||/||T2|| : 1.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.835127 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.512547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.168205 Printed all double excitations greater than 0.108199 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.692184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0947944430 2.5794880086 2 0.3940003081 10.7212937620 3 0.6890453303 18.7498772197 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.320185391776562 @@ 7 2 -199.020979526664377 @@ 7 3 -198.725934504487299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3927 % Double Excitation Contribution (+/-): 0.1232 % / 7.4841 % ||T1||/||T2|| : 3.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.952594 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.257782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7694 % Double Excitation Contribution (+/-): 1.8774 % / 49.3533 % ||T1||/||T2|| : 0.9757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.143737 | | 5 3 | 1 1 | 54 | | 0.665708 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.669011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139670 Printed all double excitations greater than 0.143151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7292 % Double Excitation Contribution (+/-): 0.6193 % / 2.6515 % ||T1||/||T2|| : 5.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.947065 | | 5 3 | 2 1 | 55 | | 0.231520 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.098149 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041304 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.054895 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.064666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036171 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= 0.689045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094812 2.579975 2 0.394115 10.724417 3 0.689046 18.749892 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.725933949297939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3971 % Double Excitation Contribution (+/-): 0.1232 % / 7.4797 % ||T1||/||T2|| : 3.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.952617 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.257695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192247 Printed all double excitations greater than 0.055147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7596 % Double Excitation Contribution (+/-): 1.8777 % / 49.3627 % ||T1||/||T2|| : 0.9755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.143782 | | 5 3 | 1 1 | 54 | | 0.665621 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.669071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139656 Printed all double excitations greater than 0.143165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7305 % Double Excitation Contribution (+/-): 0.6189 % / 2.6506 % ||T1||/||T2|| : 5.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.947078 | | 5 3 | 2 1 | 55 | | 0.231495 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.098126 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041297 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.054870 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.064659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 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= 0.394115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096739 2.632410 2 0.403950 10.992041 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= 0.403950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096678 2.630741 2 0.403650 10.983884 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= 0.403650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096679 2.630771 2 0.403659 10.984123 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -199.011320712551850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7621 % Double Excitation Contribution (+/-): 0.1233 % / 7.1146 % ||T1||/||T2|| : 3.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.954563 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.250750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192626 Printed all double excitations greater than 0.053807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0216 % Double Excitation Contribution (+/-): 1.8914 % / 50.0869 % ||T1||/||T2|| : 0.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.148633 | | 5 3 | 1 1 | 54 | | 0.658400 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.673485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.138595 Printed all double excitations greater than 0.144192 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098441 2.678724 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098441 2.678715 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.316538857790391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0703 % Double Excitation Contribution (+/-): 0.1234 % / 6.8062 % ||T1||/||T2|| : 3.6648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.956198 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.244729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.052649 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545894499 4.2065929155 2 0.5053805270 13.7521036918 3 0.7974092363 21.6986091003 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.260390384862831 @@ 8 2 -198.909599307768445 @@ 8 3 -198.617570598489294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0333 % Double Excitation Contribution : 99.9667 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.009360 | | 3 6 | 1 1 | 71 | | -0.009359 | | 6 3 | 1 1 | 40 | | -0.006393 | | 7 2 | 1 1 | 25 | | 0.006391 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698042 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003648 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0793 % Double Excitation Contribution : 99.9207 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.015441 | | 3 6 | 1 1 | 71 | | 0.015440 | | 6 3 | 1 1 | 40 | | 0.009588 | | 7 2 | 1 1 | 25 | | 0.009589 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690104 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.005631 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2883 % Double Excitation Contribution : 94.7117 % ||T1||/||T2|| : 0.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.159719 | | 3 6 | 1 1 | 71 | | 0.159725 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.354040 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.560428 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.354038 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.560438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.045993 Printed all double excitations greater than 0.194640 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.797409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154917 4.215505 2 0.506337 13.778119 3 0.797817 21.709697 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.797817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154905 4.215168 2 0.506300 13.777132 3 0.797801 21.709279 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.617178490531501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0334 % Double Excitation Contribution : 99.9666 % ||T1||/||T2|| : 0.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.009377 | | 3 6 | 1 1 | 71 | | -0.009377 | | 6 3 | 1 1 | 40 | | -0.006402 | | 7 2 | 1 1 | 25 | | 0.006401 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698039 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003654 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0801 % Double Excitation Contribution : 99.9199 % ||T1||/||T2|| : 0.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.015542 | | 3 6 | 1 1 | 71 | | 0.015542 | | 6 3 | 1 1 | 40 | | 0.009625 | | 7 2 | 1 1 | 25 | | 0.009625 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690027 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.005659 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9215 % Double Excitation Contribution : 94.0785 % ||T1||/||T2|| : 0.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.169075 | | 3 6 | 1 1 | 71 | | 0.169068 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.353162 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.558007 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.353152 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.557989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.048668 Printed all double excitations greater than 0.193988 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163197 4.440828 2 0.529282 14.402484 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162582 4.424070 2 0.527651 14.358109 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162625 4.425264 2 0.527768 14.361304 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425178 2 0.527760 14.361074 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.887220046866986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0354 % Double Excitation Contribution : 99.9646 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.009780 | | 3 6 | 1 1 | 71 | | -0.009780 | | 6 3 | 1 1 | 40 | | -0.006575 | | 7 2 | 1 1 | 25 | | 0.006575 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.697922 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.697922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003764 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1011 % Double Excitation Contribution : 99.8989 % ||T1||/||T2|| : 0.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.017908 | | 3 6 | 1 1 | 71 | | 0.017908 | | 6 3 | 1 1 | 40 | | 0.010687 | | 7 2 | 1 1 | 25 | | 0.010687 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688283 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.006361 Printed all double excitations greater than 0.199899 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171754 4.673672 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171541 4.667881 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171546 4.668016 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.243433401474988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0377 % Double Excitation Contribution : 99.9623 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.010208 | | 3 6 | 1 1 | 71 | | -0.010208 | | 6 3 | 1 1 | 40 | | -0.006779 | | 7 2 | 1 1 | 25 | | 0.006779 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.697810 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.697810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.003885 Printed all double excitations greater than 0.199962 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.790083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1568733602 4.2687412762 2 0.4162220051 11.3259768971 3 0.7804070843 21.2359570117 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.258106474565295 @@ 8 2 -198.998757829655602 @@ 8 3 -198.634572750422166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1342 % Double Excitation Contribution (+/-): 0.0750 % / 99.7908 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.018886 | | 3 6 | 1 1 | 71 | | -0.018886 | | 6 3 | 1 1 | 40 | | 0.012710 | | 7 2 | 1 1 | 25 | | 0.012710 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697440 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.007327 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2010 % Double Excitation Contribution (+/-): 0.0931 % / 99.7059 % ||T1||/||T2|| : 0.0449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.023060 | | 3 6 | 1 1 | 71 | | 0.023060 | | 6 3 | 1 1 | 40 | | -0.015567 | | 7 2 | 1 1 | 25 | | 0.015567 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689996 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.008968 Printed all double excitations greater than 0.199799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8511 % Double Excitation Contribution (+/-): 0.9160 % / 79.2329 % ||T1||/||T2|| : 0.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.306336 | | 3 6 | 1 1 | 71 | | -0.306337 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.325388 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.511924 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.325382 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.511937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.089109 Printed all double excitations greater than 0.179052 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157164 4.276663 2 0.417115 11.350287 3 0.780769 21.245817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157154 4.276368 2 0.417082 11.349378 3 0.780759 21.245523 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.634221211804089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1346 % Double Excitation Contribution (+/-): 0.0750 % / 99.7905 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.018917 | | 3 6 | 1 1 | 71 | | -0.018917 | | 6 3 | 1 1 | 40 | | 0.012729 | | 7 2 | 1 1 | 25 | | 0.012729 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697436 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.007337 Printed all double excitations greater than 0.199865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2027 % Double Excitation Contribution (+/-): 0.0931 % / 99.7042 % ||T1||/||T2|| : 0.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.023182 | | 3 6 | 1 1 | 71 | | 0.023182 | | 6 3 | 1 1 | 40 | | -0.015632 | | 7 2 | 1 1 | 25 | | 0.015632 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689922 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.009004 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3595 % Double Excitation Contribution (+/-): 0.9079 % / 77.7326 % ||T1||/||T2|| : 0.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.317822 | | 3 6 | 1 1 | 71 | | -0.317826 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.322481 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.506684 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.322469 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.506709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.092433 Printed all double excitations greater than 0.177359 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167228 4.550509 2 0.446069 12.138167 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166481 4.530172 2 0.444041 12.082962 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166533 4.531598 2 0.444184 12.086856 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166529 4.531497 2 0.444174 12.086580 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.970806171679783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1444 % Double Excitation Contribution (+/-): 0.0736 % / 99.7819 % ||T1||/||T2|| : 0.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.019876 | | 3 6 | 1 1 | 71 | | -0.019876 | | 6 3 | 1 1 | 40 | | 0.013152 | | 7 2 | 1 1 | 25 | | 0.013152 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697279 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.007601 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2631 % Double Excitation Contribution (+/-): 0.0932 % / 99.6437 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.027389 | | 3 6 | 1 1 | 71 | | 0.027389 | | 6 3 | 1 1 | 40 | | -0.017731 | | 7 2 | 1 1 | 25 | | 0.017731 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687654 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.010259 Printed all double excitations greater than 0.199737 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173339 4.716789 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173181 4.712492 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173185 4.712592 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.241795270204562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1512 % Double Excitation Contribution (+/-): 0.0729 % / 99.7759 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.020496 | | 3 6 | 1 1 | 71 | | -0.020496 | | 6 3 | 1 1 | 40 | | 0.013451 | | 7 2 | 1 1 | 25 | | 0.013451 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697184 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007777 Printed all double excitations greater than 0.199849 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7042855393 Total MP2 energy: -199.3835423030 Total CC2 energy: -199.3991496981 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8223673 | 22.37775 | 180488.767 | 90.46 | | ^1Ag | 2 | 0.8335918 | 22.68319 | 182952.261 | 88.32 | | ^1Ag | 3 | 0.8578337 | 23.34284 | 188272.736 | 95.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7866716 | 21.40642 | 172654.449 | 97.25 | | ^3Ag | 2 | 0.8105741 | 22.05684 | 177900.440 | 96.26 | | ^3Ag | 3 | 0.8214757 | 22.35349 | 180293.077 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0867301 | 2.36005 | 19035.049 | 92.79 | | ^1B3u | 2 | 0.7211581 | 19.62371 | 158275.904 | 87.62 | | ^1B3u | 3 | 0.7486790 | 20.37259 | 164316.052 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0513798 | 1.39812 | 11276.564 | 98.18 | | ^3B3u | 2 | 0.7096749 | 19.31124 | 155755.627 | 96.07 | | ^3B3u | 3 | 0.7304726 | 19.87717 | 160320.207 | 96.24 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0867301 | 2.36005 | 19035.049 | 92.79 | | ^1B2u | 2 | 0.7211581 | 19.62371 | 158275.904 | 87.62 | | ^1B2u | 3 | 0.7486790 | 20.37259 | 164316.052 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0513798 | 1.39812 | 11276.564 | 98.18 | | ^3B2u | 2 | 0.7096749 | 19.31124 | 155755.627 | 96.07 | | ^3B2u | 3 | 0.7304726 | 19.87717 | 160320.207 | 96.24 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8223675 | 22.37776 | 180488.791 | 89.91 | | ^1B1g | 2 | 0.8233978 | 22.40579 | 180714.931 | 90.18 | | ^1B1g | 3 | 0.8947893 | 24.34845 | 196383.542 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8105752 | 22.05687 | 177900.701 | 96.26 | | ^3B1g | 2 | 0.8232423 | 22.40156 | 180680.799 | 95.58 | | ^3B1g | 3 | 0.8827439 | 24.02068 | 193739.887 | 96.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4575808 | 12.45141 | 100427.381 | 96.40 | | ^1B1u | 2 | 0.7708961 | 20.97715 | 169192.131 | 91.66 | | ^1B1u | 3 | 0.8162526 | 22.21136 | 179146.741 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1030394 | 2.80384 | 22614.528 | 99.51 | | ^3B1u | 2 | 0.7404267 | 20.14804 | 162504.884 | 97.17 | | ^3B1u | 3 | 0.7595855 | 20.66937 | 166709.755 | 96.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1453750 | 3.95585 | 31906.120 | 91.31 | | ^1B2g | 2 | 0.6703632 | 18.24151 | 147127.713 | 91.22 | | ^1B2g | 3 | 0.7942342 | 21.61221 | 174314.253 | 90.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1193540 | 3.24779 | 26195.175 | 97.96 | | ^3B2g | 2 | 0.6589980 | 17.93225 | 144633.334 | 96.56 | | ^3B2g | 3 | 0.7849845 | 21.36052 | 172284.187 | 95.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1453750 | 3.95585 | 31906.120 | 91.31 | | ^1B3g | 2 | 0.6703632 | 18.24151 | 147127.713 | 91.22 | | ^1B3g | 3 | 0.7942342 | 21.61221 | 174314.253 | 90.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1193541 | 3.24779 | 26195.207 | 97.96 | | ^3B3g | 2 | 0.6589990 | 17.93228 | 144633.567 | 96.56 | | ^3B3g | 3 | 0.7849797 | 21.36039 | 172283.139 | 95.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7708960 | 20.97715 | 169192.124 | 91.66 | | ^1Au | 2 | 0.7721809 | 21.01211 | 169474.123 | 91.81 | | ^1Au | 3 | 0.9449545 | 25.71352 | 207393.535 | 90.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7595852 | 20.66936 | 166709.673 | 96.72 | | ^3Au | 2 | 0.7722999 | 21.01535 | 169500.242 | 96.39 | | ^3Au | 3 | 0.9349761 | 25.44199 | 205203.541 | 95.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5767823567 2 ^1Ag -198.5655578524 3 ^1Ag -198.5413159848 1 ^3Ag -198.6124781371 2 ^3Ag -198.5885756455 3 ^3Ag -198.5776739881 1 ^1B3u -199.3124196330 2 ^1B3u -198.6779916083 3 ^1B3u -198.6504706730 1 ^3B3u -199.3477698911 2 ^3B3u -198.6894748379 3 ^3B3u -198.6686770802 1 ^1B2u -199.3124196330 2 ^1B2u -198.6779916083 3 ^1B2u -198.6504706730 1 ^3B2u -199.3477698911 2 ^3B2u -198.6894748379 3 ^3B2u -198.6686770802 1 ^1B1g -198.5767822475 2 ^1B1g -198.5757518806 3 ^1B1g -198.5043604339 1 ^3B1g -198.5885744554 2 ^3B1g -198.5759073968 3 ^3B1g -198.5164058134 1 ^1B1u -198.9415688770 2 ^1B1u -198.6282536210 3 ^1B1u -198.5828970775 1 ^3B1u -199.2961103255 2 ^3B1u -198.6587229604 3 ^3B1u -198.6395641585 1 ^1B2g -199.2537747152 2 ^1B2g -198.7287865061 3 ^1B2g -198.6049155131 1 ^3B2g -199.2797956991 2 ^3B2g -198.7401517338 3 ^3B2g -198.6141651773 1 ^1B3g -199.2537747152 2 ^1B3g -198.7287865061 3 ^1B3g -198.6049155131 1 ^3B3g -199.2797955535 2 ^3B3g -198.7401506711 3 ^3B3g -198.6141699534 1 ^1Au -198.6282536536 2 ^1Au -198.6269687683 3 ^1Au -198.4541952165 1 ^3Au -198.6395645303 2 ^3Au -198.6268497646 3 ^3Au -198.4641735623 Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3991496981 Total CCSD energy: -199.3823995092 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3030514 | 8.24645 | 66512.099 | 0.12 | | ^1Ag | 2 | 0.3057885 | 8.32093 | 67112.814 | 0.16 | | ^1Ag | 3 | 0.6613704 | 17.99680 | 145154.018 | 18.04 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7974627 | 21.70006 | 175022.838 | 97.86 | | ^3Ag | 2 | 0.8122753 | 22.10313 | 178273.811 | 97.84 | | ^3Ag | 3 | 0.8372420 | 22.78251 | 183753.381 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0771052 | 2.09814 | 16922.636 | 87.75 | | ^1B3u | 2 | 0.6647572 | 18.08896 | 145897.349 | 11.95 | | ^1B3u | 3 | 0.7634600 | 20.77480 | 167560.091 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0460468 | 1.25300 | 10106.094 | 97.45 | | ^3B3u | 2 | 0.5970838 | 16.24748 | 131044.743 | 24.65 | | ^3B3u | 3 | 0.7308235 | 19.88672 | 160397.225 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0771052 | 2.09814 | 16922.636 | 87.75 | | ^1B2u | 2 | 0.6647572 | 18.08896 | 145897.349 | 11.95 | | ^1B2u | 3 | 0.7634600 | 20.77480 | 167560.091 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0460468 | 1.25300 | 10106.094 | 97.45 | | ^3B2u | 2 | 0.5970838 | 16.24748 | 131044.743 | 24.65 | | ^3B2u | 3 | 0.7308235 | 19.88672 | 160397.225 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3030515 | 8.24645 | 66512.107 | 0.06 | | ^1B1g | 2 | 0.7885565 | 21.45771 | 173068.136 | 2.33 | | ^1B1g | 3 | 0.8601001 | 23.40451 | 188770.142 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2989829 | 8.13574 | 65619.152 | 0.23 | | ^3B1g | 2 | 0.7073339 | 19.24753 | 155241.849 | 2.62 | | ^3B1g | 3 | 0.8372439 | 22.78257 | 183753.793 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4554552 | 12.39357 | 99960.865 | 93.51 | | ^1B1u | 2 | 0.7768087 | 21.13804 | 170489.805 | 9.10 | | ^1B1u | 3 | 0.8083162 | 21.99540 | 177404.898 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0815447 | 2.21894 | 17896.993 | 99.50 | | ^3B1u | 2 | 0.3128861 | 8.51406 | 68670.568 | 0.28 | | ^3B1u | 3 | 0.3140127 | 8.54472 | 68917.828 | 0.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1235951 | 3.36319 | 27125.980 | 82.27 | | ^1B2g | 2 | 0.6170403 | 16.79052 | 135424.684 | 17.60 | | ^1B2g | 3 | 0.7106174 | 19.33688 | 155962.498 | 93.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1081639 | 2.94329 | 23739.236 | 96.37 | | ^3B2g | 2 | 0.5397798 | 14.68816 | 118467.974 | 34.91 | | ^3B2g | 3 | 0.6921841 | 18.83529 | 151916.848 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1235951 | 3.36319 | 27125.980 | 82.27 | | ^1B3g | 2 | 0.6170403 | 16.79052 | 135424.684 | 17.60 | | ^1B3g | 3 | 0.7106174 | 19.33688 | 155962.498 | 93.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1081639 | 2.94329 | 23739.235 | 96.37 | | ^3B3g | 2 | 0.5397798 | 14.68816 | 118467.974 | 34.91 | | ^3B3g | 3 | 0.6921841 | 18.83529 | 151916.850 | 97.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3112588 | 8.46978 | 68313.418 | 0.07 | | ^1Au | 2 | 0.7768087 | 21.13804 | 170489.799 | 9.10 | | ^1Au | 3 | 0.8081665 | 21.99133 | 177372.051 | 94.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3128863 | 8.51407 | 68670.599 | 0.28 | | ^3Au | 2 | 0.6935837 | 18.87337 | 152224.026 | 3.43 | | ^3Au | 3 | 0.7900828 | 21.49925 | 173403.133 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0793480838 2 ^1Ag -199.0766110248 3 ^1Ag -198.7210291343 1 ^3Ag -198.5849367740 2 ^3Ag -198.5701242499 3 ^3Ag -198.5451574923 1 ^1B3u -199.3052943039 2 ^1B3u -198.7176422704 3 ^1B3u -198.6189395522 1 ^3B3u -199.3363527561 2 ^3B3u -198.7853157225 3 ^3B3u -198.6515759716 1 ^1B2u -199.3052943039 2 ^1B2u -198.7176422704 3 ^1B2u -198.6189395522 1 ^3B2u -199.3363527561 2 ^3B2u -198.7853157225 3 ^3B2u -198.6515759716 1 ^1B1g -199.0793480479 2 ^1B1g -198.5938430538 3 ^1B1g -198.5222994472 1 ^3B1g -199.0834166499 2 ^3B1g -198.6750655925 3 ^3B1g -198.5451556183 1 ^1B1u -198.9269442898 2 ^1B1u -198.6055907944 3 ^1B1u -198.5740833127 1 ^3B1u -199.3008548062 2 ^3B1u -199.0695133775 3 ^3B1u -199.0683867771 1 ^1B2g -199.2588044476 2 ^1B2g -198.7653592438 3 ^1B2g -198.6717820766 1 ^3B2g -199.2742355923 2 ^3B2g -198.8426196989 3 ^3B2g -198.6902154128 1 ^1B3g -199.2588044476 2 ^1B3g -198.7653592438 3 ^1B3g -198.6717820766 1 ^3B3g -199.2742355970 2 ^3B3g -198.8426196985 3 ^3B3g -198.6902154051 1 ^1Au -199.0711406718 2 ^1Au -198.6055908185 3 ^1Au -198.5742329715 1 ^3Au -199.0695132358 2 ^3Au -198.6888158067 3 ^3Au -198.5923166953 Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3823995092 Total CC3 energy: -199.4149798347 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1609468 | 4.37958 | 35323.734 | 0.07 | | ^1Ag | 2 | 0.1653869 | 4.50041 | 36298.235 | 0.09 | | ^1Ag | 3 | 0.5289299 | 14.39292 | 116086.702 | 8.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7903296 | 21.50596 | 173457.291 | 83.58 | | ^3Ag | 2 | 0.7992669 | 21.74916 | 175418.808 | 76.41 | | ^3Ag | 3 | 0.8107646 | 22.06203 | 177942.249 | 93.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0703700 | 1.91487 | 15444.435 | 81.26 | | ^1B3u | 2 | 0.5266347 | 14.33046 | 115582.950 | 15.51 | | ^1B3u | 3 | 0.7587638 | 20.64701 | 166529.402 | 88.18 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0456565 | 1.24238 | 10020.454 | 96.06 | | ^3B3u | 2 | 0.4539897 | 12.35369 | 99639.226 | 30.00 | | ^3B3u | 3 | 0.7242462 | 19.70774 | 158953.677 | 95.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0703700 | 1.91487 | 15444.435 | 81.26 | | ^1B2u | 2 | 0.5266347 | 14.33046 | 115582.950 | 15.51 | | ^1B2u | 3 | 0.7587638 | 20.64701 | 166529.402 | 88.18 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0456565 | 1.24238 | 10020.454 | 96.06 | | ^3B2u | 2 | 0.4539897 | 12.35369 | 99639.226 | 30.00 | | ^3B2u | 3 | 0.7242462 | 19.70774 | 158953.677 | 95.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1609469 | 4.37959 | 35323.768 | 0.03 | | ^1B1g | 2 | 0.5413000 | 14.72952 | 118801.623 | 0.10 | | ^1B1g | 3 | 0.8101528 | 22.04538 | 177807.980 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1546572 | 4.20844 | 33943.336 | 0.13 | | ^3B1g | 2 | 0.4623712 | 12.58176 | 101478.755 | 0.28 | | ^3B1g | 3 | 0.7967763 | 21.68139 | 174872.189 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4340386 | 11.81079 | 95260.452 | 88.63 | | ^1B1u | 2 | 0.5277618 | 14.36113 | 115830.314 | 0.10 | | ^1B1u | 3 | 0.5998908 | 16.32386 | 131660.816 | 8.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0976069 | 2.65602 | 21422.228 | 99.43 | | ^3B1u | 2 | 0.1731851 | 4.71261 | 38009.732 | 0.15 | | ^3B1u | 3 | 0.1745271 | 4.74913 | 38304.280 | 0.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1048962 | 2.85437 | 23022.045 | 70.73 | | ^1B2g | 2 | 0.4888671 | 13.30275 | 107293.927 | 25.77 | | ^1B2g | 3 | 0.7073596 | 19.24823 | 155247.489 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0984410 | 2.67872 | 21605.297 | 93.07 | | ^3B2g | 2 | 0.4036591 | 10.98412 | 88592.936 | 48.02 | | ^3B2g | 3 | 0.6890459 | 18.74989 | 151228.090 | 96.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1048962 | 2.85437 | 23022.045 | 70.73 | | ^1B3g | 2 | 0.4888671 | 13.30275 | 107293.927 | 25.77 | | ^1B3g | 3 | 0.7073596 | 19.24823 | 155247.489 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0984410 | 2.67872 | 21605.297 | 93.07 | | ^3B3g | 2 | 0.4036591 | 10.98412 | 88592.936 | 48.02 | | ^3B3g | 3 | 0.6890459 | 18.74989 | 151228.090 | 96.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1715464 | 4.66802 | 37650.090 | 0.04 | | ^1Au | 2 | 0.5277598 | 14.36107 | 115829.884 | 0.10 | | ^1Au | 3 | 0.7978013 | 21.70928 | 175097.154 | 5.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1731846 | 4.71259 | 38009.618 | 0.15 | | ^3Au | 2 | 0.4441737 | 12.08658 | 97484.850 | 0.26 | | ^3Au | 3 | 0.7807586 | 21.24552 | 171356.709 | 21.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2540330600 2 ^1Ag -199.2495929038 3 ^1Ag -198.8860498975 1 ^3Ag -198.6246502566 2 ^3Ag -198.6157129273 3 ^3Ag -198.6042152847 1 ^1B3u -199.3446098094 2 ^1B3u -198.8883451617 3 ^1B3u -198.6562160431 1 ^3B3u -199.3693232861 2 ^3B3u -198.9609901106 3 ^3B3u -198.6907335851 1 ^1B2u -199.3446098094 2 ^1B2u -198.8883451617 3 ^1B2u -198.6562160431 1 ^3B2u -199.3693232861 2 ^3B2u -198.9609901106 3 ^3B2u -198.6907335851 1 ^1B1g -199.2540329034 2 ^1B1g -198.8736798054 3 ^1B1g -198.6048270582 1 ^3B1g -199.2603226138 2 ^3B1g -198.9526086017 3 ^3B1g -198.6182035062 1 ^1B1u -198.9809412740 2 ^1B1u -198.8872180846 3 ^1B1u -198.8150890110 1 ^3B1u -199.3173729822 2 ^3B1u -199.2417947526 3 ^3B1u -199.2404526931 1 ^1B2g -199.3100836764 2 ^1B2g -198.9261127272 3 ^1B2g -198.7076202231 1 ^3B2g -199.3165388578 2 ^3B2g -199.0113207126 3 ^3B2g -198.7259339493 1 ^1B3g -199.3100836764 2 ^1B3g -198.9261127272 3 ^1B3g -198.7076202231 1 ^3B3g -199.3165388578 2 ^3B3g -199.0113207126 3 ^3B3g -198.7259339493 1 ^1Au -199.2434334015 2 ^1Au -198.8872200469 3 ^1Au -198.6171784905 1 ^3Au -199.2417952702 2 ^3Au -198.9708061717 3 ^3Au -198.6342212118 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 228688.901 58338.402 Date and time (Linux) : Thu Jan 23 12:15:54 2020 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 63 hours 31 minutes 32 seconds Total wall time used in DALTON: 16 hours 12 minutes 19 seconds Date and time (Linux) : Thu Jan 23 12:15:54 2020 Host name : nazare076.cluster