************************************************************************ *************** 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 20:05:06 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.618553 0.000000 1.000000 0.000000 IC 8.618553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58638.50 MHz ( 1.955970 cm-1) @ Nuclear repulsion energy : 45.000000000000 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 2.60 seconds Total CPU time used in HERMIT: 2.80 seconds Total wall time used in HERMIT: 0.71 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 -26.413340 -2.104435 -0.721991 Huckel EHT eigenvalues for symmetry : 2 -0.891598 Huckel EHT eigenvalues for symmetry : 3 -0.891598 Huckel EHT eigenvalues for symmetry : 5 -26.409850 -1.326934 -0.393848 Huckel EHT eigenvalues for symmetry : 6 -0.568402 Huckel EHT eigenvalues for symmetry : 7 -0.568402 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:05:06 2020 Host name : nazare092.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 -Implicit frozen core calculation -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 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -197.912981043 4.47D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986029 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.393265827 1.04D+00 -4.80D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980452 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.426624708 2.68D-01 -3.34D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989085 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.429519558 6.38D-02 -2.89D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986292 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.429716517 7.19D-03 -1.97D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986869 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.429719064 6.91D-04 -2.55D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986812 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.429719089 7.26D-05 -2.56D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986816 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.429719090 7.93D-06 -3.61D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986816 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.429719090 5.93D-07 -3.92D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.429719089713 5.93D-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 -26.37702784 -2.25831308 -0.95392711 0.46592179 0.61009065 1.33815228 1.84288272 2.03760962 2.76435535 4.17733544 4.76058455 5.10685072 5.15749228 5.52958594 7.31077554 11.04817757 11.22130134 11.68362936 12.03058217 14.50094448 14.84793601 15.28901497 15.59556721 2 B3u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108 4.38251665 5.10082556 5.92984929 11.08235306 11.97098245 14.44581221 14.99901451 15.05392379 16.73400657 31.43645153 33.91761033 3 B2u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108 4.38251665 5.10082556 5.92984929 11.08235306 11.97098245 14.44581221 14.99901451 15.05392379 16.73400657 31.43645153 33.91761033 4 B1g 1.33815228 4.17733544 5.15749228 11.22130134 11.68362936 14.84793601 15.28901497 31.12857262 5 B1u -26.37545747 -1.32171887 0.40499243 0.93192594 1.05620830 1.89596849 1.92491329 2.56120639 3.91908229 4.98600589 5.37931671 5.52119703 5.87496510 6.77367968 8.87205311 11.41615942 12.06724211 13.39761967 14.44619675 15.36947627 15.60080278 15.67935824 6 B2g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195 5.05737022 5.59558851 7.62035851 12.99599751 13.44026032 14.56929791 15.30513301 15.58932097 19.08845454 31.69469532 35.09348789 7 B3g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195 5.05737022 5.59558851 7.62035851 12.99599751 13.44026032 14.56929791 15.30513301 15.58932097 19.08845454 31.69469532 35.09348789 8 Au 1.89596849 5.37931671 5.87496510 12.06724211 14.44619675 15.60080278 15.67935824 31.48577002 E(LUMO) : 0.40499243 au (symmetry 5) - E(HOMO) : -0.49662765 au (symmetry 7) ------------------------------------------ gap : 0.90162008 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.643 0.348 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.429719089713 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -243.429719089713 @ Final gradient norm: 0.000000593437 Date and time (Linux) : Wed Jan 22 20:05:07 2020 Host name : nazare092.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 0.7086 -0.0100 0.0025 0.0859 -0.0123 0.0000 0.1569 2 F :s 0.0075 0.6178 0.2572 0.0650 -0.0149 0.0000 0.9012 3 F :s -0.0003 0.0089 -0.0297 -0.8660 0.2319 0.0000 -1.7664 4 F :s -0.0021 -0.0556 0.0475 0.0776 -0.0162 -0.0000 1.6638 5 F :s -0.0025 -0.1024 0.1961 3.0159 -0.3453 0.0000 2.8058 6 F :pz -0.0103 -0.2876 0.6662 -0.1627 -0.1355 -0.0000 -0.1910 7 F :pz 0.0053 -0.0115 -0.0026 0.1498 0.3996 0.0000 -0.5615 8 F :pz 0.0054 0.0756 -0.0395 -0.6898 -2.1041 -0.0000 3.0149 9 F :pz 0.0023 0.0597 -0.0707 0.2405 1.5882 0.0000 -1.0393 10 F :dxx -0.0006 -0.0001 0.0016 -0.0309 0.0039 -0.0051 -0.0579 11 F :dyy -0.0006 -0.0001 0.0016 -0.0309 0.0039 0.0051 -0.0579 12 F :dzz -0.0001 0.0034 -0.0035 -0.0326 0.0076 0.0000 -0.0446 13 F :dxx 0.0006 -0.0050 0.0028 -0.0590 0.0084 -0.0250 -0.1334 14 F :dyy 0.0006 -0.0050 0.0028 -0.0590 0.0084 0.0250 -0.1334 15 F :dzz -0.0011 0.0170 -0.0180 -0.0636 0.0517 -0.0000 -0.1505 16 F :dxx -0.0001 0.0000 -0.0101 -0.5705 0.1613 -0.3127 -1.1265 17 F :dyy -0.0001 0.0000 -0.0101 -0.5705 0.1613 0.3127 -1.1265 18 F :dzz 0.0003 0.0114 -0.0281 -0.5758 0.0916 0.0000 -0.6288 19 F :fxxz -0.0002 0.0003 -0.0005 0.0041 0.0115 0.0013 -0.0129 20 F :fyyz -0.0002 0.0003 -0.0005 0.0041 0.0115 -0.0013 -0.0129 21 F :fzzz -0.0002 -0.0018 0.0017 0.0030 0.0102 0.0000 -0.0148 22 F :fxxz -0.0001 -0.0024 -0.0019 0.0678 0.2182 0.0014 -0.2981 23 F :fyyz -0.0001 -0.0024 -0.0019 0.0678 0.2182 -0.0014 -0.2981 24 F :fzzz -0.0003 -0.0076 0.0031 0.0719 0.2278 0.0000 -0.3441 25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0062 -0.0174 26 F :g500 -0.0003 0.0007 -0.0003 -0.0203 0.0030 -0.0000 -0.0347 27 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 0.0057 -0.0500 28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0062 -0.0174 29 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 -0.0057 -0.0500 30 F :g500 0.0001 0.0003 -0.0003 -0.0106 0.0014 0.0000 -0.0176 Orbital 8 9 10 11 12 13 1 F :s -0.1622 -0.0544 0.0000 0.2380 -0.3197 -0.0000 2 F :s -0.9582 -0.2692 -0.0000 0.6232 -0.6500 0.0000 3 F :s 1.4593 0.6086 0.0000 -3.7720 4.1415 -0.0000 4 F :s -2.0118 -2.9527 -0.0000 5.7357 -7.1113 0.0000 5 F :s -2.0867 0.4064 -0.0000 2.1097 -1.9889 0.0000 6 F :pz -0.4846 0.1485 0.0000 -0.1564 0.2017 -0.0000 7 F :pz -0.8912 2.0198 -0.0000 -0.3958 -0.5100 0.0000 8 F :pz 4.4323 -7.0454 0.0000 3.9207 3.6002 -0.0000 9 F :pz -0.8221 -0.0048 -0.0000 -0.7103 -0.5311 0.0000 10 F :dxx 0.0494 0.0197 0.0173 -0.0787 0.1456 0.0696 11 F :dyy 0.0494 0.0197 -0.0173 -0.0787 0.1456 -0.0696 12 F :dzz 0.0583 0.0203 -0.0000 -0.1423 0.1152 0.0000 13 F :dxx 0.1028 0.0321 0.0074 -0.2329 0.3320 0.0192 14 F :dyy 0.1028 0.0321 -0.0074 -0.2329 0.3320 -0.0192 15 F :dzz 0.0746 0.0290 0.0000 -0.5157 0.2110 -0.0000 16 F :dxx 0.6703 -0.2186 -0.1271 -1.1729 0.9567 -0.1971 17 F :dyy 0.6703 -0.2186 0.1271 -1.1729 0.9567 0.1971 18 F :dzz 1.0931 1.2602 -0.0000 -0.6500 1.3339 0.0000 19 F :fxxz -0.0235 0.0141 0.0237 -0.0396 -0.0454 -0.0137 20 F :fyyz -0.0235 0.0141 -0.0237 -0.0396 -0.0454 0.0137 21 F :fzzz -0.0198 0.0332 -0.0000 -0.0267 -0.0338 0.0000 22 F :fxxz -0.4475 0.8573 -0.2980 -0.5148 -0.5034 0.1091 23 F :fyyz -0.4475 0.8573 0.2980 -0.5148 -0.5034 -0.1091 24 F :fzzz -0.4939 0.7851 0.0000 -0.5631 -0.5781 0.0000 25 F :g500 0.0189 0.0122 0.0134 -0.0253 0.0539 0.0449 26 F :g500 0.0379 0.0244 0.0000 -0.0506 0.1078 -0.0000 27 F :g500 0.0296 0.0060 0.0097 -0.1071 0.0840 0.0553 28 F :g500 0.0189 0.0122 -0.0134 -0.0253 0.0539 -0.0449 29 F :g500 0.0296 0.0060 -0.0097 -0.1071 0.0840 -0.0553 30 F :g500 0.0187 -0.0028 -0.0000 -0.0519 0.0386 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492 2 F :px -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666 3 F :px -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435 4 F :px -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553 5 F :dxz -0.0052 0.0037 -0.0116 0.0031 -0.0000 0.0999 -0.0312 6 F :dxz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572 7 F :dxz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997 8 F :fxxx -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706 9 F :fxyy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706 10 F :fxzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727 11 F :fxxx -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536 12 F :fxyy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536 13 F :fxzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308 14 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164 15 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164 16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166 Orbital 8 9 10 11 1 F :px 0.0215 -0.0000 -1.3954 4.9783 2 F :px 0.3230 0.0000 0.6258 -2.3764 3 F :px -0.5991 -0.0000 1.5832 -5.4263 4 F :px -0.0168 0.0000 0.2691 -1.0189 5 F :dxz -0.1078 0.0000 0.0581 0.0321 6 F :dxz -0.0066 -0.0000 -0.4876 -0.8412 7 F :dxz 0.5038 0.0000 -0.1476 -0.0508 8 F :fxxx -0.0094 0.0031 -0.0742 0.0079 9 F :fxyy -0.0094 -0.0093 -0.0742 0.0079 10 F :fxzz 0.0453 0.0000 0.1727 0.1580 11 F :fxxx 0.2318 -0.0168 -0.1416 0.5404 12 F :fxyy 0.2318 0.0504 -0.1416 0.5404 13 F :fxzz -0.3772 0.0000 -0.1959 0.4870 14 F :g500 -0.0715 -0.1357 0.2078 0.1362 15 F :g500 -0.0715 0.4070 0.2078 0.1362 16 F :g500 -0.0879 0.0000 -0.0818 0.0811 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492 2 F :py -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666 3 F :py -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435 4 F :py -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553 5 F :dyz -0.0052 0.0037 -0.0116 0.0031 0.0000 0.0999 -0.0312 6 F :dyz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572 7 F :dyz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997 8 F :fxxy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706 9 F :fyyy -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706 10 F :fyzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727 11 F :fxxy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536 12 F :fyyy -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536 13 F :fyzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308 14 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164 15 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164 16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166 Orbital 8 9 10 11 1 F :py 0.0215 -0.0000 -1.3954 4.9783 2 F :py 0.3230 0.0000 0.6258 -2.3764 3 F :py -0.5991 -0.0000 1.5832 -5.4263 4 F :py -0.0168 0.0000 0.2691 -1.0189 5 F :dyz -0.1078 0.0000 0.0581 0.0321 6 F :dyz -0.0066 -0.0000 -0.4876 -0.8412 7 F :dyz 0.5038 0.0000 -0.1476 -0.0508 8 F :fxxy -0.0094 -0.0093 -0.0742 0.0079 9 F :fyyy -0.0094 0.0031 -0.0742 0.0079 10 F :fyzz 0.0453 0.0000 0.1727 0.1580 11 F :fxxy 0.2318 0.0504 -0.1416 0.5404 12 F :fyyy 0.2318 -0.0168 -0.1416 0.5404 13 F :fyzz -0.3772 0.0000 -0.1959 0.4870 14 F :g500 -0.0715 0.4070 0.2078 0.1362 15 F :g500 -0.0715 -0.1357 0.2078 0.1362 16 F :g500 -0.0879 0.0000 -0.0818 0.0811 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0103 0.0346 0.1393 -0.0203 -0.0000 -0.1764 -0.0419 2 F :dxy 0.0500 0.0148 0.0384 -0.1268 0.0000 3.9566 0.6107 3 F :dxy 0.6255 -0.2543 -0.3941 0.0446 0.0000 0.1001 -0.0151 4 F :fxyz -0.0027 0.0474 -0.0275 -0.1428 -0.0000 -0.1176 0.8025 5 F :fxyz -0.0029 -0.5960 0.2182 0.1290 0.0000 0.0337 -0.3214 6 F :g500 -0.0125 0.0268 0.0899 -0.0640 -0.2020 -0.5044 -0.0966 7 F :g500 -0.0125 0.0268 0.0899 -0.0640 0.2020 -0.5044 -0.0966 8 F :g500 -0.0114 0.0195 0.1105 0.4082 -0.0000 -0.4776 0.0179 Orbital 8 1 F :dxy -3.7822 2 F :dxy 15.3124 3 F :dxy -0.4225 5 F :fxyz 0.0172 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6295 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7085 -0.0032 -0.0009 -0.0766 -0.0767 0.0000 0.0789 2 F :s 0.0065 0.6647 -0.2505 -0.4291 0.1148 0.0000 0.3331 3 F :s 0.0005 0.0039 0.3112 0.7169 1.3754 -0.0000 0.1004 4 F :s -0.0028 0.0244 -1.4474 2.6040 0.4331 0.0000 -8.1507 5 F :s -0.0030 0.0691 -6.2067 -8.2430 -16.5698 0.0000 -2.2315 6 F :pz -0.0107 0.2503 0.0501 0.6269 -0.4471 0.0000 0.7542 7 F :pz 0.0066 -0.0024 -0.1737 0.2270 -0.0833 0.0000 -1.1586 8 F :pz 0.0047 -0.0502 2.3287 -2.0727 1.6348 -0.0000 11.5904 9 F :pz 0.0027 -0.0376 3.0346 1.4213 4.6602 -0.0000 1.5791 10 F :dxx -0.0005 0.0024 0.0040 0.0208 0.0392 0.0012 -0.0088 11 F :dyy -0.0005 0.0024 0.0040 0.0208 0.0392 -0.0012 -0.0088 12 F :dzz -0.0002 -0.0002 -0.0122 0.0407 0.0159 -0.0000 -0.0757 13 F :dxx 0.0006 0.0012 0.0093 0.0537 0.0947 0.0407 -0.0329 14 F :dyy 0.0006 0.0012 0.0093 0.0537 0.0947 -0.0407 -0.0329 15 F :dzz -0.0008 -0.0028 0.0634 0.0388 0.1277 0.0000 0.1341 16 F :dxx 0.0002 0.0069 0.2245 0.7327 1.2582 0.4850 -0.3098 17 F :dyy 0.0002 0.0069 0.2245 0.7327 1.2582 -0.4850 -0.3098 18 F :dzz 0.0001 -0.0017 -0.5526 1.4531 0.5063 0.0000 -3.6112 19 F :fxxz -0.0003 0.0001 -0.0011 0.0008 -0.0018 0.0024 -0.0118 20 F :fyyz -0.0003 0.0001 -0.0011 0.0008 -0.0018 -0.0024 -0.0118 22 F :fxxz -0.0001 0.0022 -0.1036 0.1015 -0.0771 -0.0139 -0.5769 23 F :fyyz -0.0001 0.0022 -0.1036 0.1015 -0.0771 0.0139 -0.5769 24 F :fzzz 0.0001 0.0032 -0.0037 0.0213 0.0177 0.0000 -0.1948 25 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 -0.0098 0.0050 26 F :g500 -0.0002 0.0007 0.0086 0.0133 0.0314 -0.0000 0.0100 27 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 -0.0066 -0.0260 28 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 0.0098 0.0050 29 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 0.0066 -0.0260 30 F :g500 -0.0000 0.0001 -0.0142 0.0215 -0.0009 -0.0000 -0.0662 Orbital 8 9 10 11 12 1 F :s -0.2262 0.0543 0.0003 0.0000 0.3928 2 F :s -1.3468 0.2258 0.0034 0.0000 0.8329 3 F :s 3.2957 1.1936 -1.5288 -0.0000 -7.3078 4 F :s -2.5174 -20.6646 -4.5248 0.0000 10.4969 5 F :s -18.1313 -5.0190 4.3224 0.0000 13.2529 6 F :pz 0.0475 -0.4033 0.6101 0.0000 -0.0819 7 F :pz 0.0239 -6.4722 -5.6360 0.0000 -0.2297 8 F :pz 2.0664 41.5348 24.3040 -0.0000 -0.8849 9 F :pz 3.8789 2.1611 -1.1358 -0.0000 -2.3171 10 F :dxx 0.0853 0.0131 -0.0090 -0.0799 -0.1745 11 F :dyy 0.0853 0.0131 -0.0090 0.0799 -0.1745 12 F :dzz 0.0592 -0.1224 -0.0101 -0.0000 -0.1810 13 F :dxx 0.2390 -0.0102 -0.0862 -0.0082 -0.5572 14 F :dyy 0.2390 -0.0102 -0.0862 0.0082 -0.5572 15 F :dzz 0.2725 0.4092 -0.1765 0.0000 -0.6127 16 F :dxx 2.5002 -0.5812 -1.4894 0.3722 -2.7119 17 F :dyy 2.5002 -0.5812 -1.4894 -0.3722 -2.7119 18 F :dzz 1.2481 -7.5037 -3.3301 0.0000 -1.9999 19 F :fxxz -0.0013 -0.0782 -0.0821 0.0106 0.0060 20 F :fyyz -0.0013 -0.0782 -0.0821 -0.0106 0.0060 21 F :fzzz -0.0072 -0.0262 -0.0336 -0.0000 0.0136 22 F :fxxz -0.0726 -2.7387 -2.0242 -0.1208 -0.0028 23 F :fyyz -0.0726 -2.7387 -2.0242 0.1208 -0.0028 24 F :fzzz 0.0439 -1.9315 -2.3860 0.0000 -0.0336 25 F :g500 0.0346 0.0217 -0.0135 -0.0519 -0.0692 26 F :g500 0.0693 0.0433 -0.0271 -0.0000 -0.1384 27 F :g500 0.0533 -0.0283 0.0017 -0.0411 -0.1305 28 F :g500 0.0346 0.0217 -0.0135 0.0519 -0.0692 29 F :g500 0.0533 -0.0283 0.0017 0.0411 -0.1305 30 F :g500 0.0161 -0.1488 -0.0143 -0.0000 -0.0711 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7734 -0.3307 0.6027 -0.1784 0.0000 -0.4090 0.5075 2 F :px 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864 3 F :px 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113 4 F :px 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353 5 F :dxz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257 6 F :dxz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418 7 F :dxz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029 8 F :fxxx 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451 9 F :fxyy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451 10 F :fxzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860 11 F :fxxx 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014 12 F :fxyy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014 13 F :fxzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123 14 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260 15 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260 16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326 Orbital 8 9 10 11 1 F :px 0.0420 0.0000 -2.6515 4.3322 2 F :px 0.2136 -0.0000 1.2336 -1.7679 3 F :px -2.1609 -0.0000 1.8068 -5.9010 4 F :px -0.3359 0.0000 0.1669 -0.8761 5 F :dxz 0.2548 0.0000 0.1311 -0.1004 6 F :dxz -0.2205 -0.0000 0.7978 1.7912 7 F :dxz 1.8444 -0.0000 1.3137 0.4695 8 F :fxxx -0.0173 0.0144 -0.0562 -0.0003 9 F :fxyy -0.0173 -0.0431 -0.0562 -0.0003 10 F :fxzz 0.0454 0.0000 0.0691 0.0957 11 F :fxxx 0.1774 0.0149 -0.1952 0.5835 12 F :fxyy 0.1774 -0.0447 -0.1952 0.5835 13 F :fxzz -1.1278 0.0000 -1.0256 0.3547 14 F :g500 0.1425 -0.1561 -0.2067 -0.2804 15 F :g500 0.1425 0.4682 -0.2067 -0.2804 16 F :g500 0.1674 0.0000 0.2139 -0.1166 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7734 -0.3307 0.6027 -0.1784 -0.0000 -0.4090 0.5075 2 F :py 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864 3 F :py 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113 4 F :py 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353 5 F :dyz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257 6 F :dyz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418 7 F :dyz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029 8 F :fxxy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451 9 F :fyyy 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451 10 F :fyzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860 11 F :fxxy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014 12 F :fyyy 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014 13 F :fyzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123 14 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260 15 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260 16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326 Orbital 8 9 10 11 1 F :py 0.0420 0.0000 -2.6515 4.3322 2 F :py 0.2136 -0.0000 1.2336 -1.7679 3 F :py -2.1609 -0.0000 1.8068 -5.9010 4 F :py -0.3359 0.0000 0.1669 -0.8761 5 F :dyz 0.2548 0.0000 0.1311 -0.1004 6 F :dyz -0.2205 -0.0000 0.7978 1.7912 7 F :dyz 1.8444 -0.0000 1.3137 0.4695 8 F :fxxy -0.0173 -0.0431 -0.0562 -0.0003 9 F :fyyy -0.0173 0.0144 -0.0562 -0.0003 10 F :fyzz 0.0454 0.0000 0.0691 0.0957 11 F :fxxy 0.1774 -0.0447 -0.1952 0.5835 12 F :fyyy 0.1774 0.0149 -0.1952 0.5835 13 F :fyzz -1.1278 0.0000 -1.0256 0.3547 14 F :g500 0.1425 0.4682 -0.2067 -0.2804 15 F :g500 0.1425 -0.1561 -0.2067 -0.2804 16 F :g500 0.1674 0.0000 0.2139 -0.1166 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0025 0.1598 -0.0404 -0.0000 0.1149 -0.1273 -0.1637 2 F :dxy 0.0813 0.0164 0.0291 0.0000 -2.8165 1.5951 2.6952 3 F :dxy 0.9701 -0.7445 -0.4150 0.0000 -0.2695 -0.2789 0.0628 4 F :fxyz 0.0048 -0.0212 -0.0786 -0.0000 0.0929 -0.6957 0.4760 5 F :fxyz -0.0277 0.2416 1.1242 0.0000 0.2955 0.7986 0.0012 6 F :g500 -0.0197 0.1038 -0.0230 -0.2063 0.4146 -0.1507 -0.2942 7 F :g500 -0.0197 0.1038 -0.0230 0.2063 0.4146 -0.1507 -0.2942 8 F :g500 -0.0132 0.0823 -0.0251 -0.0000 -0.0562 -0.5612 -0.6867 Orbital 8 1 F :dxy -3.7974 2 F :dxy 15.3500 3 F :dxy -0.4921 5 F :fxyz -0.0209 6 F :g500 -1.6324 7 F :g500 -1.6324 8 F :g500 -1.6331 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 20:05:07 2020 Host name : nazare092.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3770 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3755 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -198.9597309696641219 Iter. 1: Coupled cluster CC2 energy : -198.9597010988658212 Iter. 2: Coupled cluster CC2 energy : -198.9619816436636768 Iter. 3: Coupled cluster CC2 energy : -198.9621872325243999 Iter. 4: Coupled cluster CC2 energy : -198.9621304984526660 Iter. 5: Coupled cluster CC2 energy : -198.9621296994357067 Iter. 6: Coupled cluster CC2 energy : -198.9621305234192619 Iter. 7: Coupled cluster CC2 energy : -198.9621306230392577 Iter. 8: Coupled cluster CC2 energy : -198.9621306082418357 Iter. 9: Coupled cluster CC2 energy : -198.9621306082272554 CC2 energy converged to within 0.10D-07 is -198.962130608227 Final 2-norm of the CC vector function: 1.92736829D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4297190897 Total MP2 energy: -198.9597309697 Total CC2 energy: -198.9621306082 +--------------------------------------------+ ! 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: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7951572383 21.6373291196 2 0.8577895333 23.3416405630 3 1.0232611169 27.8443513999 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.166973369896283 @@ 1 2 -198.104341074888424 @@ 1 3 -197.938869491295435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0993 % Double Excitation Contribution : 2.9007 % ||T1||/||T2|| : 5.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.693214 | | 7 7 | 1 1 | 128 | | -0.693214 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.034070 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.034070 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.046375 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.046375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3084 % Double Excitation Contribution : 3.6916 % ||T1||/||T2|| : 5.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.678613 | | 7 7 | 1 1 | 128 | | 0.678613 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048051 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.079360 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.048051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6357 % Double Excitation Contribution : 3.3643 % ||T1||/||T2|| : 5.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.041041 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.052348 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.052348 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.044894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036684 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7585944128 20.6424040250 2 0.7808899846 21.2490973959 3 0.9750841708 26.5333900095 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.203536195474101 @@ 1 2 -198.181240623653849 @@ 1 3 -197.987046437397879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0629 % Double Excitation Contribution (+/-): 0.4281 % / 0.5091 % ||T1||/||T2|| : 10.2814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.684635 | | 7 7 | 1 1 | 128 | | 0.684635 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9243 % Double Excitation Contribution (+/-): 0.3298 % / 0.7459 % ||T1||/||T2|| : 9.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.696497 | | 7 7 | 1 1 | 128 | | 0.696497 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.037940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.3957 % / 0.7484 % ||T1||/||T2|| : 9.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.960655 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025892 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025892 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5214159710 14.1884503195 2 0.8307930026 22.6070275925 3 1.0271345278 27.9497522712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.440714637248306 @@ 2 2 -198.131337605634002 @@ 2 3 -197.934996080430665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4493 % Double Excitation Contribution : 3.5507 % ||T1||/||T2|| : 5.2118 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 | 81 | | 0.966399 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.057392 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.042091 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041078 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.067215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5851 % Double Excitation Contribution : 2.4149 % ||T1||/||T2|| : 6.3569 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 | 82 | | 0.881563 | | 5 6 | 3 1 | 83 | | -0.391372 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.033752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2199 % Double Excitation Contribution : 4.7801 % ||T1||/||T2|| : 4.4632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.948926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.051677 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.057562 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.049864 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.059599 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055558 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.044658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195161 Printed all double excitations greater than 0.043727 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4969540096 13.5228064886 2 0.7775764094 21.1589304289 3 1.0016451221 27.2561502603 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.465176598674958 @@ 2 2 -198.184554198824827 @@ 2 3 -197.960485486098008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8223 % Double Excitation Contribution (+/-): 0.3848 % / 0.7929 % ||T1||/||T2|| : 9.1604 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 | 81 | | 0.958118 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.024633 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.027216 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.030460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1676 % Double Excitation Contribution (+/-): 0.2566 % / 0.5757 % ||T1||/||T2|| : 10.9152 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 | 81 | | -0.212242 | | 5 6 | 2 1 | 82 | | 0.865790 | | 5 6 | 3 1 | 83 | | -0.404433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.004314 | | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005540 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.007583 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.004316 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004121 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (+) 4630 | -0.003951 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005560 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (+) 8180 | 0.003951 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005560 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.004707 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.007540 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.005562 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.007448 | | 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.006085 | | 2 5 1 5 | 9 15 2 1 | 24 99 | (-) 11392 | -0.004913 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.013115 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016174 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (+) 11489 | -0.005547 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.006549 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.006196 | | 2 5 1 5 | 14 18 1 1 | 14 102 | (-) 11730 | 0.003764 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.003993 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | -0.004776 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | -0.004374 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | -0.004987 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.006782 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.011367 | | 1 5 2 5 | 18 15 1 1 | 48 99 | (+) 11416 | -0.003977 | | 1 5 2 5 | 19 15 1 1 | 49 99 | (-) 11417 | -0.005337 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.006231 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | 0.005383 | | 1 5 2 5 | 26 16 1 1 | 56 100 | (+) 11540 | 0.004929 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.004899 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | 0.005334 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | 0.005887 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | -0.005591 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | 0.004409 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | -0.004090 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | 0.005257 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | -0.005763 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (+) 12000 | 0.003695 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | -0.004205 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.009367 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.010825 | | 4 5 3 5 | 7 15 1 1 | 64 99 | (+) 11432 | 0.004421 | | 4 5 3 5 | 7 15 1 1 | 64 99 | (-) 11432 | -0.005002 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | 0.005882 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | -0.004172 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.006675 | | 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004737 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.007460 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (+) 11557 | 0.005803 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.009023 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (+) 11559 | 0.006235 | | 6 5 5 5 | 12 16 1 1 | 77 100 | (+) 11561 | -0.004069 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.014658 | | 5 5 6 5 | 26 15 1 1 | 106 99 | (-) 11474 | 0.006035 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.006575 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.003730 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.005395 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | -0.006239 | | 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | 0.004132 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | 0.006710 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | -0.007272 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.004612 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | -0.004333 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | 0.004888 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005334 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.007139 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.008022 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.003926 | | 7 3 6 1 | 4 14 1 2 | 58 29 | (+) 18882 | -0.004091 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.006902 | | 6 5 1 1 | 11 11 2 2 | 26 39 | (+) 30650 | -0.004506 | | 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.005826 | | 6 5 1 1 | 12 11 2 2 | 27 39 | (-) 30651 | 0.004631 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007516 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.011345 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.009020 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.009582 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004786 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.004258 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | -0.005872 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.005781 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.014884 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.007893 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | -0.008065 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.008591 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.008147 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.007448 | | 5 5 2 1 | 12 12 1 2 | 42 40 | (-) 30782 | -0.004350 | | 5 5 2 1 | 24 12 1 2 | 54 40 | (+) 30794 | -0.003699 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.006502 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.003849 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.005080 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.003784 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.004031 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.009624 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.005478 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.006830 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.007886 | | 1 5 6 1 | 17 11 1 2 | 98 39 | (+) 30722 | 0.003960 | | 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.004513 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007437 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.004028 | | 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | 0.003842 | | 4 5 7 1 | 8 9 1 2 | 116 37 | (-) 30508 | -0.003742 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.008687 | | 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.004761 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.004481 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008871 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.004600 | | 5 1 2 5 | 10 16 1 1 | 40 102 | (-) 37972 | -0.004322 | | 5 1 2 5 | 2 21 1 1 | 32 107 | (-) 38544 | 0.004630 | | 5 1 2 5 | 21 27 1 1 | 51 113 | (-) 39259 | 0.004515 | | 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.004159 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004473 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.003649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5228 % Double Excitation Contribution (+/-): 0.4696 % / 1.0076 % ||T1||/||T2|| : 8.1667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.903808 | | 2 1 | 1 2 | 16 | | 0.217569 | | 5 6 | 3 1 | 83 | | -0.253927 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.026130 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.027125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024308 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5214159710 14.1884503195 2 0.8307930026 22.6070275925 3 1.0271345278 27.9497522712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.440714637248277 @@ 3 2 -198.131337605634002 @@ 3 3 -197.934996080430636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4493 % Double Excitation Contribution : 3.5507 % ||T1||/||T2|| : 5.2118 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 | 89 | | 0.966399 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.042091 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041078 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.057392 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.067215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5851 % Double Excitation Contribution : 2.4149 % ||T1||/||T2|| : 6.3569 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 | 90 | | 0.881563 | | 5 7 | 3 1 | 91 | | -0.391372 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.033752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2199 % Double Excitation Contribution : 4.7801 % ||T1||/||T2|| : 4.4632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.948926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.051677 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.049864 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.057562 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.044658 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.059599 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195161 Printed all double excitations greater than 0.043727 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4969540096 13.5228064886 2 0.7775764094 21.1589304289 3 1.0016451221 27.2561502603 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.465176598674987 @@ 3 2 -198.184554198824827 @@ 3 3 -197.960485486098008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8223 % Double Excitation Contribution (+/-): 0.3848 % / 0.7929 % ||T1||/||T2|| : 9.1604 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 | 89 | | 0.958118 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.027216 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.030460 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.024633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1676 % Double Excitation Contribution (+/-): 0.2566 % / 0.5757 % ||T1||/||T2|| : 10.9152 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 | 89 | | -0.212242 | | 5 7 | 2 1 | 90 | | 0.865790 | | 5 7 | 3 1 | 91 | | -0.404433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.007583 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005540 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.004316 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (+) 4346 | 0.003951 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005560 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004121 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (+) 5766 | 0.003951 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005560 | | 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.004314 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.009367 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.010825 | | 3 5 1 5 | 10 25 2 1 | 25 109 | (+) 12553 | 0.004421 | | 3 5 1 5 | 10 25 2 1 | 25 109 | (-) 12553 | -0.005002 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.006231 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | 0.005383 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.006196 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.004899 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.006782 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.011367 | | 4 5 2 5 | 2 26 1 1 | 32 110 | (+) 12676 | 0.004929 | | 1 5 3 5 | 1 25 1 1 | 39 109 | (+) 12567 | -0.003977 | | 1 5 3 5 | 2 25 1 1 | 40 109 | (-) 12568 | -0.005337 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.006675 | | 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004737 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.007460 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (+) 12708 | 0.005803 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.009023 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005334 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (+) 12710 | 0.006235 | | 7 5 5 5 | 3 26 1 1 | 68 110 | (+) 12712 | -0.004069 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.004612 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016174 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.006549 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.004707 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.007540 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.005562 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.007448 | | 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.006085 | | 5 5 7 5 | 28 24 1 1 | 116 108 | (-) 12528 | -0.004913 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.014658 | | 5 5 7 5 | 9 25 1 1 | 97 109 | (-) 12625 | 0.006035 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.006575 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.003730 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.005395 | | 5 5 7 5 | 18 27 1 1 | 106 111 | (-) 12866 | 0.003764 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.003993 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | -0.005334 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | 0.005257 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | -0.005763 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (+) 13121 | 0.003695 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | -0.004205 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | 0.005887 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | -0.005591 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | 0.004409 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | -0.004090 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | 0.005882 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | -0.004172 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | -0.007272 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | 0.004888 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | -0.006239 | | 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | 0.004132 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | -0.004776 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | -0.004374 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | -0.004987 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.008022 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.003926 | | 3 1 2 2 | 10 20 1 1 | 26 50 | (+) 20614 | -0.004091 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.006902 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.007139 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.013115 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | -0.006710 | | 8 5 5 6 | 7 18 1 1 | 53 98 | (+) 24673 | 0.005547 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | 0.004333 | | 7 5 1 1 | 10 21 1 2 | 10 49 | (+) 31794 | -0.004506 | | 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.005826 | | 7 5 1 1 | 11 21 1 2 | 11 49 | (-) 31795 | 0.004631 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007516 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.008591 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.008147 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.007448 | | 7 5 1 1 | 11 22 1 2 | 11 50 | (-) 31911 | -0.004350 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.011345 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.009020 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.009582 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004786 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.004258 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | -0.005872 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.005781 | | 8 5 2 1 | 8 22 1 2 | 38 50 | (+) 31938 | -0.003699 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.003784 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.004031 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.014884 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.007893 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | -0.008065 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.007886 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007437 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.006502 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.003849 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.005080 | | 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.004513 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.009624 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.004028 | | 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | 0.003842 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.005478 | | 1 5 7 1 | 11 19 1 2 | 100 47 | (-) 31652 | -0.003742 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.008687 | | 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.004761 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.004481 | | 7 1 1 5 | 9 26 2 1 | 24 112 | (-) 39116 | -0.004322 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005263 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008871 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.004600 | | 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.004159 | | 7 2 1 6 | 1 4 2 1 | 16 117 | (-) 39688 | 0.004630 | | 8 2 2 6 | 5 10 1 1 | 35 123 | (-) 40403 | 0.004515 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.006830 | | 4 5 5 2 | 2 15 1 1 | 48 45 | (+) 46548 | -0.003960 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.003649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5228 % Double Excitation Contribution (+/-): 0.4696 % / 1.0076 % ||T1||/||T2|| : 8.1667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.903808 | | 3 1 | 1 2 | 16 | | 0.217569 | | 5 7 | 3 1 | 91 | | -0.253927 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.026130 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.027125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024308 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7948499908 21.6289684892 2 0.7951575268 21.6373369705 3 1.0999026429 29.9298734084 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.167280617419379 @@ 4 2 -198.166973081380007 @@ 4 3 -197.862227965369385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7944 % Double Excitation Contribution : 3.2056 % ||T1||/||T2|| : 5.4950 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 | 70 | | 0.691539 | | 7 6 | 1 1 | 55 | | -0.691505 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042138 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.042138 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.042141 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.042140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6023 % Double Excitation Contribution : 3.3977 % ||T1||/||T2|| : 5.3321 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 | 70 | | 0.691474 | | 7 6 | 1 1 | 55 | | 0.691402 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.047985 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044516 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.047990 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.044521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1807 % Double Excitation Contribution : 4.8193 % ||T1||/||T2|| : 4.4441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686792 | | 3 2 | 1 1 | 17 | | 0.686861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009546 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.010175 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.009369 | | 8 2 6 1 | 2 1 1 1 | 82 1 | 82 | -0.009639 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 3481 | 0.009368 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 4641 | 0.010173 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 3511 | -0.010870 | | 4 1 2 2 | 1 9 1 1 | 31 39 | 4439 | -0.012797 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 4466 | -0.010870 | | 8 1 6 2 | 2 9 1 1 | 82 39 | 4490 | 0.008823 | | 3 5 1 6 | 1 10 1 1 | 1 90 | 10325 | -0.009638 | | 4 5 2 6 | 1 10 1 1 | 31 90 | 10355 | 0.008825 | | 4 1 1 1 | 5 2 1 2 | 5 29 | 15813 | -0.018260 | | 4 1 1 1 | 7 2 1 2 | 7 29 | 15815 | 0.014933 | | 4 1 1 1 | 5 27 1 2 | 5 54 | 17913 | -0.032326 | | 4 1 1 1 | 7 27 1 2 | 7 54 | 17915 | -0.014157 | | 3 1 2 1 | 4 27 1 2 | 20 54 | 17928 | -0.033246 | | 3 1 2 1 | 6 27 1 2 | 22 54 | 17930 | -0.013784 | | 2 1 3 1 | 1 1 1 2 | 32 28 | 15756 | -0.020817 | | 2 1 3 1 | 2 1 1 2 | 33 28 | 15757 | -0.014997 | | 2 1 3 1 | 5 1 1 2 | 36 28 | 15760 | -0.013666 | | 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.041189 | | 2 1 3 1 | 3 2 1 2 | 34 29 | 15842 | 0.018299 | | 2 1 3 1 | 4 27 1 2 | 35 54 | 17943 | -0.018258 | | 2 1 3 1 | 6 27 1 2 | 37 54 | 17945 | 0.014932 | | 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | -0.037803 | | 8 1 5 1 | 3 2 1 2 | 49 29 | 15857 | 0.016494 | | 7 1 6 1 | 5 1 1 2 | 59 28 | 15783 | -0.033250 | | 7 1 6 1 | 7 1 1 2 | 61 28 | 15785 | -0.013785 | | 7 1 6 1 | 8 26 1 2 | 62 53 | 17886 | -0.020815 | | 7 1 6 1 | 9 26 1 2 | 63 53 | 17887 | -0.014995 | | 7 1 6 1 | 12 26 1 2 | 66 53 | 17890 | -0.013664 | | 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | -0.037802 | | 7 1 6 1 | 10 27 1 2 | 64 54 | 17972 | 0.016493 | | 6 1 7 1 | 5 1 1 2 | 74 28 | 15798 | -0.032329 | | 6 1 7 1 | 7 1 1 2 | 76 28 | 15800 | -0.014159 | | 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.041187 | | 6 1 7 1 | 10 27 1 2 | 79 54 | 17987 | 0.018297 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.010599 | | 8 5 1 1 | 4 27 2 2 | 12 55 | 43388 | 0.009829 | | 7 5 2 1 | 11 27 1 2 | 27 55 | 43403 | 0.008865 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.010596 | | 4 5 5 1 | 5 1 1 2 | 51 29 | 41243 | 0.008864 | | 3 5 6 1 | 12 1 1 2 | 66 29 | 41258 | 0.009828 | | 8 1 1 5 | 1 8 1 1 | 1 94 | 46653 | -0.010903 | | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.043383 | | 7 1 2 5 | 9 7 1 1 | 25 93 | 46593 | -0.022563 | | 7 1 2 5 | 11 7 1 1 | 27 93 | 46595 | 0.019756 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.043447 | | 7 1 2 5 | 9 8 1 1 | 25 94 | 46677 | -0.026521 | | 7 1 2 5 | 10 8 1 1 | 26 94 | 46678 | -0.021997 | | 7 1 2 5 | 12 8 1 1 | 28 94 | 46680 | 0.011310 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.036081 | | 6 1 3 5 | 9 8 1 1 | 40 94 | 46692 | -0.023266 | | 6 1 3 5 | 10 8 1 1 | 41 94 | 46693 | -0.018848 | | 6 1 3 5 | 12 8 1 1 | 43 94 | 46695 | 0.009424 | | 4 1 5 5 | 5 7 1 1 | 51 93 | 46619 | -0.028870 | | 4 1 5 5 | 6 7 1 1 | 52 93 | 46620 | 0.012374 | | 3 1 6 5 | 12 7 1 1 | 66 93 | 46634 | -0.023607 | | 3 1 6 5 | 13 7 1 1 | 67 93 | 46635 | 0.010090 | | 2 1 7 5 | 10 6 1 1 | 79 92 | 46563 | -0.012764 | | 2 1 7 5 | 11 6 1 1 | 80 92 | 46564 | -0.016314 | | 2 1 7 5 | 12 6 1 1 | 81 92 | 46565 | 0.019747 | | 2 1 7 5 | 12 7 1 1 | 81 93 | 46649 | -0.024673 | | 8 2 1 6 | 4 6 2 1 | 12 119 | 48764 | -0.023606 | | 8 2 1 6 | 5 6 2 1 | 13 119 | 48765 | 0.010088 | | 8 2 1 6 | 1 7 1 1 | 1 120 | 48837 | -0.026517 | | 8 2 1 6 | 2 7 1 1 | 2 120 | 48838 | -0.021995 | | 8 2 1 6 | 4 7 1 1 | 4 120 | 48840 | 0.011309 | | 7 2 2 6 | 11 6 1 1 | 27 119 | 48779 | -0.028868 | | 7 2 2 6 | 12 6 1 1 | 28 119 | 48780 | 0.012373 | | 6 2 3 6 | 9 5 1 1 | 40 118 | 48708 | -0.012763 | | 6 2 3 6 | 10 5 1 1 | 41 118 | 48709 | -0.016313 | | 6 2 3 6 | 11 5 1 1 | 42 118 | 48710 | 0.019745 | | 6 2 3 6 | 11 6 1 1 | 42 119 | 48794 | -0.024671 | | 6 2 3 6 | 15 6 1 1 | 46 119 | 48798 | -0.010901 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.043377 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.036075 | | 2 2 7 6 | 1 5 1 1 | 70 118 | 48738 | -0.022559 | | 2 2 7 6 | 3 5 1 1 | 72 118 | 48740 | 0.019755 | | 2 2 7 6 | 1 6 1 1 | 70 119 | 48822 | -0.023263 | | 2 2 7 6 | 2 6 1 1 | 71 119 | 48823 | -0.018846 | | 2 2 7 6 | 4 6 1 1 | 73 119 | 48825 | 0.009422 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.043441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.008781 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7808900448 21.2490990356 2 0.7953075870 21.6414203162 3 1.0921860065 29.7198930504 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.181240563395704 @@ 4 2 -198.166823021183006 @@ 4 3 -197.869944601770442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9243 % Double Excitation Contribution (+/-): 0.3298 % / 0.7459 % ||T1||/||T2|| : 9.5897 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 | 70 | | 0.696500 | | 7 6 | 1 1 | 55 | | 0.696495 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.004838 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004843 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006818 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004783 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | 0.004837 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006818 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004782 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004843 | | 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | -0.004239 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004975 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004975 | | 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | -0.004239 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004249 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | 0.007113 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.005139 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.005139 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006050 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006050 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007113 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013101 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013543 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008046 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006942 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006333 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009826 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006754 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009353 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012152 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006700 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008100 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019838 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008909 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006434 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007346 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018099 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.009747 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.008193 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005065 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014559 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | 0.008968 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007537 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006434 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007346 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019839 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008909 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013100 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013543 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008047 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006942 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005064 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014559 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008968 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007537 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006333 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009826 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006754 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009747 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009353 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012152 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006700 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008100 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018100 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.008193 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006194 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.013337 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.013269 | | 8 5 1 1 | 4 26 2 2 | 12 54 | (+) 43304 | -0.007358 | | 8 5 1 1 | 4 26 2 2 | 12 54 | (-) 43304 | 0.006892 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.006328 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.007091 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.007677 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007232 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006615 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.004450 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.005920 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (+) 41131 | 0.005083 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | -0.007292 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007567 | | 7 5 2 1 | 11 1 1 2 | 27 29 | (-) 41219 | 0.004152 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.009365 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.008443 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007747 | | 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004553 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006194 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.013337 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.013269 | | 4 5 5 1 | 5 28 1 1 | 51 28 | (+) 41159 | -0.007358 | | 4 5 5 1 | 5 28 1 1 | 51 28 | (-) 41159 | 0.006892 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.006328 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.007091 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.009365 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | 0.008443 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007747 | | 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004553 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.007808 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004698 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.007677 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | 0.007232 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006615 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.004451 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.005920 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (+) 43276 | 0.005083 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.007292 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007567 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.007808 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004698 | | 2 5 7 1 | 3 26 1 2 | 72 54 | (-) 43364 | 0.004153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.004149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.3471 % / 0.8212 % ||T1||/||T2|| : 9.1977 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 | 70 | | -0.698876 | | 7 6 | 1 1 | 55 | | 0.698887 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023059 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3391 % Double Excitation Contribution (+/-): 0.5173 % / 1.1437 % ||T1||/||T2|| : 7.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695371 | | 3 2 | 1 1 | 17 | | 0.695401 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 3 1 1 1 | 83 1 | (+) 83 | -0.005807 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.021783 | | 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.011071 | | 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | -0.008711 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.005512 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006596 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.005512 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.021782 | | 3 5 1 6 | 1 11 1 1 | 1 91 | (+) 10441 | -0.005807 | | 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.011071 | | 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | -0.008711 | | 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005339 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006509 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009183 | | 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.007516 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013198 | | 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007325 | | 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013666 | | 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007136 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.007609 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.010446 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.007036 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.007548 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006109 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.006878 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.006119 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.020970 | | 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009175 | | 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005339 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006509 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009183 | | 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.007515 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.018585 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.019258 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009060 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.008263 | | 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013667 | | 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007136 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.007608 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.010446 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.007035 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.007548 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006109 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.006878 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.018584 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.019258 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009059 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.008263 | | 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013199 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008651 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007325 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.006119 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.020970 | | 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009175 | | 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008650 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.011868 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.011866 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.006371 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.005922 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005277 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.006371 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.005921 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005277 | | 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005498 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.021991 | | 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.011503 | | 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | -0.009993 | | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.018298 | | 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.013503 | | 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011001 | | 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.005741 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014550 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.010983 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.011883 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008161 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.009411 | | 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.014070 | | 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006448 | | 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.011403 | | 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005291 | | 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.006464 | | 2 1 7 5 | 11 6 1 1 | 80 92 | (-) 46564 | 0.008288 | | 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.010006 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.009942 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.012453 | | 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.011402 | | 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005291 | | 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.013502 | | 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011001 | | 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.005741 | | 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.014070 | | 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006447 | | 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008161 | | 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.006464 | | 6 2 3 6 | 10 5 1 1 | 41 118 | (-) 48709 | 0.008287 | | 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.010005 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.009942 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.012453 | | 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005498 | | 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.010983 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.021990 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014549 | | 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.011502 | | 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | -0.009992 | | 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.011883 | | 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.009411 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.018296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.005155 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6123181380 16.6620241124 2 0.6360396281 17.3075186928 3 0.9692682282 26.3751301595 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.349812470206700 @@ 5 2 -198.326090980133614 @@ 5 3 -197.992862380047825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7333 % Double Excitation Contribution : 3.2667 % ||T1||/||T2|| : 5.4417 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 | 114 | | 0.693595 | | 3 7 | 1 1 | 129 | | -0.693595 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.036344 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051397 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045015 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.051397 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.036344 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.045015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3578 % Double Excitation Contribution : 3.6422 % ||T1||/||T2|| : 5.1436 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 | 114 | | 0.690784 | | 3 7 | 1 1 | 129 | | 0.690784 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.052303 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.042562 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045425 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.042562 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052303 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3713 % Double Excitation Contribution : 3.6287 % ||T1||/||T2|| : 5.1534 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 | | 0.962439 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | -0.039430 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.053246 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.055190 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.055190 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038098 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5826809000 15.8555538404 2 0.6020180022 16.3817431596 3 0.9447629523 25.7083076826 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.379449708275985 @@ 5 2 -198.360112606011029 @@ 5 3 -198.017367655920083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9922 % Double Excitation Contribution (+/-): 0.3721 % / 0.6357 % ||T1||/||T2|| : 9.9111 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 | 114 | | 0.696731 | | 3 7 | 1 1 | 129 | | 0.696731 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.020593 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8960 % Double Excitation Contribution (+/-): 0.3493 % / 0.7547 % ||T1||/||T2|| : 9.4647 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 | 114 | | -0.700235 | | 3 7 | 1 1 | 129 | | 0.700235 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.021179 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.021179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8093 % Double Excitation Contribution (+/-): 0.4335 % / 0.7572 % ||T1||/||T2|| : 9.1095 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 | | 0.956551 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.022921 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.023749 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.026545 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.023749 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.026545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021824 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5339166031 14.5286098244 2 0.7004536416 19.0603131617 3 1.0104827808 27.4966351864 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.428214005078502 @@ 6 2 -198.261676966670962 @@ 6 3 -197.951647827410198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6650 % Double Excitation Contribution : 3.3350 % ||T1||/||T2|| : 5.3838 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 | 82 | | 0.966991 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.037205 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061145 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050082 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042365 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.037270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution : 3.5676 % ||T1||/||T2|| : 5.1990 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 | 83 | | 0.963240 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.066177 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056304 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043397 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.038528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9586 % Double Excitation Contribution : 5.0414 % ||T1||/||T2|| : 4.3400 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 | 31 | | 0.951286 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.061742 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.056559 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.046334 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.064193 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.056452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044906 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202888639 14.1577801770 2 0.6976155196 18.9830839354 3 0.9905826972 26.9551263649 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.441841744280509 @@ 6 2 -198.264515088598699 @@ 6 3 -197.971547911039721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8928 % Double Excitation Contribution (+/-): 0.3599 % / 0.7473 % ||T1||/||T2|| : 9.4508 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 | 82 | | 0.979978 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.027441 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.021577 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.025095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3909 % / 0.8362 % ||T1||/||T2|| : 8.9718 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 | 83 | | 0.978078 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031507 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.025467 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.028434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2646 % Double Excitation Contribution (+/-): 0.5654 % / 1.1700 % ||T1||/||T2|| : 7.5249 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 | 31 | | 0.942453 | | 5 2 | 3 1 | 33 | | -0.210107 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.029533 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.030558 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027164 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.030465 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.026792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026347 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5339166031 14.5286098244 2 0.7004536416 19.0603131617 3 1.0104827808 27.4966351864 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.428214005078502 @@ 7 2 -198.261676966670962 @@ 7 3 -197.951647827410170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6650 % Double Excitation Contribution : 3.3350 % ||T1||/||T2|| : 5.3838 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 | 90 | | 0.966991 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.037205 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061145 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.037270 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042365 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution : 3.5676 % ||T1||/||T2|| : 5.1990 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 | 91 | | 0.963240 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056304 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.066177 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.038528 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9586 % Double Excitation Contribution : 5.0414 % ||T1||/||T2|| : 4.3400 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 | 39 | | 0.951286 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.061742 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.046334 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.056559 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.056452 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.064193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044906 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202888639 14.1577801770 2 0.6976155196 18.9830839354 3 0.9905826972 26.9551263649 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.441841744280481 @@ 7 2 -198.264515088598671 @@ 7 3 -197.971547911039721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8928 % Double Excitation Contribution (+/-): 0.3599 % / 0.7473 % ||T1||/||T2|| : 9.4508 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 | 90 | | 0.979978 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.021577 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.027441 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.025095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3909 % / 0.8362 % ||T1||/||T2|| : 8.9718 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 | 91 | | 0.978078 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.025467 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.028434 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2646 % Double Excitation Contribution (+/-): 0.5654 % / 1.1700 % ||T1||/||T2|| : 7.5249 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 | 39 | | 0.942453 | | 5 3 | 3 1 | 41 | | -0.210107 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.029533 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.030558 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027164 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.026792 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.030465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026347 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6123176475 16.6620107651 2 0.6159010073 16.7595189449 3 1.2837378060 34.9322826643 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.349812960710153 @@ 8 2 -198.346229600930030 @@ 8 3 -197.678392802214773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7333 % Double Excitation Contribution : 3.2667 % ||T1||/||T2|| : 5.4417 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 | 70 | | 0.693586 | | 3 6 | 1 1 | 55 | | 0.693603 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.042491 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.038876 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042493 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8261 % Double Excitation Contribution : 3.1739 % ||T1||/||T2|| : 5.5233 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 | 70 | | 0.693821 | | 3 6 | 1 1 | 55 | | -0.693755 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.042367 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.037523 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042372 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.037527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0756 % Double Excitation Contribution : 4.9244 % ||T1||/||T2|| : 4.3940 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 | 32 | | 0.687503 | | 7 2 | 1 1 | 17 | | 0.687486 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.046384 | | 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.046384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195013 Printed all double excitations greater than 0.044382 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6020172107 16.3817216209 2 0.6169212028 16.7872798769 3 1.2766159729 34.7384877267 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.360113397543643 @@ 8 2 -198.345209405417251 @@ 8 3 -197.685514635343935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8960 % Double Excitation Contribution (+/-): 0.3493 % / 0.7547 % ||T1||/||T2|| : 9.4647 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 | 70 | | 0.700236 | | 3 6 | 1 1 | 55 | | 0.700234 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.004517 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004517 | | 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.007407 | | 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | 0.007407 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.006031 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.006031 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.013532 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.013531 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007179 | | 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | -0.007092 | | 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | -0.007092 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007179 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008652 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007030 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004754 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004754 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.005771 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007030 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008652 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007648 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007648 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008522 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | -0.007198 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | -0.007346 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.008097 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.006381 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.007790 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005601 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006660 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016871 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008233 | | 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004625 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.006381 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004470 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.008097 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005601 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006660 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.007790 | | 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004625 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007198 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007346 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | -0.008119 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | -0.008522 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.013608 | | 6 4 1 2 | 1 3 1 1 | 1 33 | (+) 15725 | -0.005182 | | 6 4 1 2 | 1 3 2 1 | 16 33 | (+) 15740 | 0.007564 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.006412 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | 0.004841 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004831 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006914 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004794 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004887 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005551 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.005429 | | 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | 0.004318 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004452 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004537 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006871 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.004619 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.013608 | | 7 1 1 2 | 1 11 1 1 | 1 41 | (+) 30109 | -0.005182 | | 7 1 1 2 | 1 11 2 1 | 16 41 | (+) 30124 | 0.007564 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006412 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.004841 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006914 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004794 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004831 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005551 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.005429 | | 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004318 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004887 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004537 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004452 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.004619 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.005771 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.013451 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007636 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008751 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006081 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009173 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008271 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.012310 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006408 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.006371 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020441 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008391 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005758 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006777 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016871 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018621 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008233 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007676 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004470 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.013863 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008119 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007844 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005758 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006777 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020442 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008391 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013451 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007636 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.013863 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007844 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008751 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006081 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009173 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008271 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012310 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006408 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006371 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018621 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.004203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.3692 % / 0.8039 % ||T1||/||T2|| : 9.1782 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 | 70 | | 0.700956 | | 3 6 | 1 1 | 55 | | -0.700955 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004558 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004558 | | 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.007471 | | 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | 0.007471 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.006086 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.006086 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.013688 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.013688 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007240 | | 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | 0.007184 | | 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | -0.007184 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007240 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008803 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007130 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004798 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004798 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.005928 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007130 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008803 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007730 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007730 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008619 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | -0.007565 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | -0.007598 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.009938 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.007789 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.007920 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006499 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006462 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017546 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008763 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004707 | | 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004658 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007789 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004515 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.009938 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006499 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006462 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.007920 | | 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004658 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007565 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007598 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | -0.008221 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | -0.008619 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.013773 | | 6 4 1 2 | 1 3 1 1 | 1 33 | (+) 15725 | 0.005225 | | 6 4 1 2 | 1 3 2 1 | 16 33 | (+) 15740 | -0.007648 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.006466 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | 0.004878 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004852 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006996 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004852 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004366 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005608 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.005495 | | 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | 0.004366 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004491 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004491 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.007117 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.005931 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.013773 | | 7 1 1 2 | 1 11 1 1 | 1 41 | (+) 30109 | -0.005225 | | 7 1 1 2 | 1 11 2 1 | 16 41 | (+) 30124 | 0.007648 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006466 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.004878 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006996 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004852 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004852 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.005609 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | 0.005495 | | 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004366 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004366 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004491 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004491 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005931 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.005928 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.013630 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007682 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008844 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006136 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009286 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008376 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012454 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006478 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006444 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.020805 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008476 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005808 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006831 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017545 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.019587 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008763 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007523 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.004516 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.015780 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008221 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007963 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004707 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005808 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006831 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020806 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008476 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013630 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007682 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.015779 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007963 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008843 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006136 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009286 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008376 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012454 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006478 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006443 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019587 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.004333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2959 % Double Excitation Contribution (+/-): 0.5249 % / 1.1792 % ||T1||/||T2|| : 7.5950 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 | 32 | | 0.698100 | | 7 2 | 1 1 | 17 | | 0.698112 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.006445 | | 5 4 1 1 | 11 2 1 1 | 11 2 | (-) 154 | -0.008222 | | 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.006445 | | 7 4 3 1 | 9 2 1 1 | 80 2 | (+) 223 | 0.005757 | | 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.009956 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (+) 238 | 0.005756 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.009955 | | 3 4 7 1 | 11 1 1 1 | 139 1 | (-) 139 | -0.008223 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.005807 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.005808 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.010990 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.011317 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.010989 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.011317 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.008719 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.009994 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.008719 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.009994 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.021575 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.021850 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.021574 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.021849 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.007038 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.012440 | | 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | -0.009745 | | 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | -0.009745 | | 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.012439 | | 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005341 | | 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006505 | | 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006505 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014758 | | 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007797 | | 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005341 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.009922 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.012493 | | 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.005538 | | 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.005538 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.009922 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.012493 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005462 | | 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.013337 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.008306 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009424 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.011038 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011632 | | 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.020605 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016496 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016841 | | 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.011037 | | 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.005699 | | 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011632 | | 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.013337 | | 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.005700 | | 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016836 | | 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.020610 | | 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009424 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005461 | | 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.011036 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.006666 | | 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007365 | | 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005675 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.006667 | | 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007364 | | 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005675 | | 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010359 | | 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008272 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014757 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.014237 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007796 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006729 | | 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.015306 | | 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006925 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.008770 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.010424 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.007407 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.009345 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.006848 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007520 | | 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.020740 | | 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.009744 | | 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010358 | | 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008271 | | 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.019088 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.010710 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.008821 | | 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.015308 | | 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006925 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.008768 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.010422 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.007406 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.009344 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.006848 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007520 | | 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.019087 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.010709 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.008821 | | 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.014239 | | 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006730 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.007037 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.020739 | | 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.009744 | | 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.008307 | | 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.011038 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.005222 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -198.9621306082272554 Iter. 1: Coupled cluster CCSD energy : -198.9583875980075334 Iter. 2: Coupled cluster CCSD energy : -198.9631198195535831 Iter. 3: Coupled cluster CCSD energy : -198.9635552383580830 Iter. 4: Coupled cluster CCSD energy : -198.9635376343327948 Iter. 5: Coupled cluster CCSD energy : -198.9635557338643821 Iter. 6: Coupled cluster CCSD energy : -198.9635548295752301 Iter. 7: Coupled cluster CCSD energy : -198.9635544297599665 Iter. 8: Coupled cluster CCSD energy : -198.9635543894232512 Iter. 9: Coupled cluster CCSD energy : -198.9635543569897891 Iter. 10: Coupled cluster CCSD energy : -198.9635543550910199 CCSD energy converged to within 0.10D-07 is -198.963554355091 Final 2-norm of the CC vector function: 2.18027062D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4297190897 Total RSTAR energy: -198.9621306082 Total CCSD energy: -198.9635543551 +--------------------------------------------+ ! 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: 54875 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 0.8003997669 21.7799855784 2 0.8708319674 23.6965432479 3 1.0295181772 28.0146146704 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.163154588202730 @@ 1 2 -198.092722387667493 @@ 1 3 -197.934036177910116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0959 % Double Excitation Contribution : 2.9041 % ||T1||/||T2|| : 5.7822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.692128 | | 7 7 | 1 1 | 128 | | -0.692128 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.035440 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.035440 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.046140 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.046140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6362 % Double Excitation Contribution : 3.3638 % ||T1||/||T2|| : 5.3599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.676091 | | 7 7 | 1 1 | 128 | | 0.676091 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.044859 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.067495 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6390 % Double Excitation Contribution : 3.3610 % ||T1||/||T2|| : 5.3622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.944187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043070 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.045797 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.045797 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.048838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.196610 Printed all double excitations greater than 0.036666 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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 0.7623674337 20.7450731473 2 0.7859910968 21.3879057209 3 0.9787306774 26.6326165019 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.201186921401728 @@ 1 2 -198.177563258283016 @@ 1 3 -197.984823677651548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1641 % Double Excitation Contribution (+/-): 0.3723 % / 0.4636 % ||T1||/||T2|| : 10.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.682472 | | 7 7 | 1 1 | 128 | | 0.682472 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.2515 % / 0.7166 % ||T1||/||T2|| : 10.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.695433 | | 7 7 | 1 1 | 128 | | 0.695433 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.036031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9396 % Double Excitation Contribution (+/-): 0.3075 % / 0.7529 % ||T1||/||T2|| : 9.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.957556 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.023756 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.023756 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.027309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020595 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.5304457348 14.4341626911 2 0.8308710239 22.6091506603 3 1.0334084760 28.1204750850 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.433108620330756 @@ 2 2 -198.132683331190890 @@ 2 3 -197.930145879139189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6945 % Double Excitation Contribution : 3.3055 % ||T1||/||T2|| : 5.4086 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 | 81 | | 0.965034 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.049637 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.038781 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.043940 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.062938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2638 % Double Excitation Contribution : 2.7362 % ||T1||/||T2|| : 5.9621 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 | 82 | | 0.877224 | | 5 6 | 3 1 | 83 | | -0.389729 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034878 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.034364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0721 % Double Excitation Contribution : 4.9279 % ||T1||/||T2|| : 4.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.940083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.046251 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.055684 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.065474 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.060377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044398 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.5042319421 13.7208491078 2 0.7761934990 21.1212995237 3 1.0053174609 27.3560796824 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.459322412975411 @@ 2 2 -198.187360856049168 @@ 2 3 -197.958236894157380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9720 % Double Excitation Contribution (+/-): 0.2871 % / 0.7409 % ||T1||/||T2|| : 9.8122 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 | 81 | | 0.953482 | | 5 6 | 3 1 | 83 | | -0.206373 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.023844 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.028768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.2224 % / 0.6839 % ||T1||/||T2|| : 10.4563 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 | 81 | | -0.231186 | | 5 6 | 2 1 | 82 | | 0.860637 | | 5 6 | 3 1 | 83 | | -0.400205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.003944 | | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.006157 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.006565 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.004255 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004058 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (+) 4630 | -0.004137 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.006032 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (+) 8180 | 0.004137 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.006032 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.003889 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.007083 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004466 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.006649 | | 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.005406 | | 2 5 1 5 | 9 15 2 1 | 24 99 | (-) 11392 | -0.004541 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.011590 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016060 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (+) 11489 | -0.004804 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.006672 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.009179 | | 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.004837 | | 2 5 1 5 | 14 18 1 1 | 14 102 | (-) 11730 | 0.005052 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004874 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | -0.004990 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | -0.004465 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | -0.005099 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.007224 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.011818 | | 1 5 2 5 | 19 15 1 1 | 49 99 | (-) 11417 | -0.005609 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005194 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | 0.005093 | | 1 5 2 5 | 26 16 1 1 | 56 100 | (+) 11540 | 0.004365 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.003847 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.007003 | | 1 5 2 5 | 27 18 1 1 | 57 102 | (-) 11773 | -0.003893 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | 0.005985 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | 0.006006 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | -0.005394 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | 0.004059 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | -0.003969 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | 0.004834 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | -0.005644 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | -0.004111 | | 1 5 2 5 | 24 25 1 1 | 54 109 | (-) 12582 | -0.003933 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.008323 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.010907 | | 4 5 3 5 | 7 15 1 1 | 64 99 | (-) 11432 | -0.004951 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | 0.005451 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.007535 | | 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.007897 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009919 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (+) 11557 | 0.006659 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.009288 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (+) 11559 | 0.005631 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.012821 | | 5 5 6 5 | 26 15 1 1 | 106 99 | (-) 11474 | 0.005879 | | 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.003892 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.007631 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.005217 | | 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.003810 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.004976 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | -0.004154 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | 0.005992 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | -0.006858 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.003945 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006300 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | -0.003829 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | 0.004739 | | 2 7 1 7 | 5 8 2 1 | 20 135 | (-) 15564 | 0.003933 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005985 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.006463 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.007926 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.004233 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005800 | | 8 7 5 5 | 8 11 1 1 | 54 76 | (-) 22826 | -0.006350 | | 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.006912 | | 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.006361 | | 6 5 1 1 | 12 11 2 2 | 27 39 | (-) 30651 | 0.004345 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007789 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.015573 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.009163 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.010964 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004608 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.004267 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.005393 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | -0.004483 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.005745 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.014872 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008322 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | -0.007721 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.009696 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.008035 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.007104 | | 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.003923 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.010242 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.004171 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.006220 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.005008 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.004399 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.009599 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.005357 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.005978 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.007917 | | 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.004105 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007797 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.004236 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.009602 | | 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.004563 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.004933 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.012298 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.007112 | | 6 1 1 5 | 5 20 1 1 | 5 106 | (-) 38401 | -0.004565 | | 5 1 2 5 | 10 16 1 1 | 40 102 | (-) 37972 | -0.005962 | | 5 1 2 5 | 11 16 1 1 | 41 102 | (-) 37973 | 0.003952 | | 5 1 2 5 | 2 21 1 1 | 32 107 | (-) 38544 | 0.004547 | | 5 1 2 5 | 21 27 1 1 | 51 113 | (-) 39259 | 0.004175 | | 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.003846 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004301 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005524 | | 8 3 1 5 | 4 10 1 1 | 4 76 | (-) 49108 | -0.004466 | | 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.004547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.003808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5282 % Double Excitation Contribution (+/-): 0.3806 % / 1.0913 % ||T1||/||T2|| : 8.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.891318 | | 1 2 | 2 1 | 32 | | -0.206440 | | 2 1 | 1 2 | 16 | | 0.232054 | | 5 6 | 3 1 | 83 | | -0.269635 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.025697 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.030184 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.031270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.5304457348 14.4341626911 2 0.8308710239 22.6091506603 3 1.0334084760 28.1204750850 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.433108620330785 @@ 3 2 -198.132683331190890 @@ 3 3 -197.930145879139218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6945 % Double Excitation Contribution : 3.3055 % ||T1||/||T2|| : 5.4086 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 | 89 | | 0.965034 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.038781 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.043940 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.049637 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.062938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2638 % Double Excitation Contribution : 2.7362 % ||T1||/||T2|| : 5.9621 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 | 90 | | 0.877224 | | 5 7 | 3 1 | 91 | | -0.389729 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034878 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.034364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0721 % Double Excitation Contribution : 4.9279 % ||T1||/||T2|| : 4.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.940083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.046251 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.055684 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.065474 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.060377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044398 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.5042319421 13.7208491078 2 0.7761934990 21.1212995237 3 1.0053174609 27.3560796824 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.459322412975411 @@ 3 2 -198.187360856049168 @@ 3 3 -197.958236894157380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9720 % Double Excitation Contribution (+/-): 0.2871 % / 0.7409 % ||T1||/||T2|| : 9.8122 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 | 89 | | 0.953482 | | 5 7 | 3 1 | 91 | | -0.206373 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.023844 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.028768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.2224 % / 0.6839 % ||T1||/||T2|| : 10.4563 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 | 89 | | -0.231186 | | 5 7 | 2 1 | 90 | | 0.860637 | | 5 7 | 3 1 | 91 | | -0.400205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.006565 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.006157 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.004255 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (+) 4346 | 0.004137 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.006032 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004058 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (+) 5766 | 0.004137 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.006032 | | 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.003944 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.008323 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.010907 | | 3 5 1 5 | 10 25 2 1 | 25 109 | (-) 12553 | -0.004951 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005194 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | 0.005093 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.009179 | | 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.004837 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.007003 | | 3 5 1 5 | 3 28 2 1 | 18 112 | (-) 12894 | -0.003893 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.007224 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.011818 | | 4 5 2 5 | 2 26 1 1 | 32 110 | (+) 12676 | 0.004365 | | 1 5 3 5 | 2 25 1 1 | 40 109 | (-) 12568 | -0.005609 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.007535 | | 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.007897 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009919 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (+) 12708 | 0.006659 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.009288 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005985 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (+) 12710 | 0.005631 | | 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.003892 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.003945 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006300 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016060 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.006672 | | 5 5 7 5 | 16 16 1 1 | 104 100 | (-) 11588 | 0.003933 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.003889 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.007083 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004466 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.006649 | | 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.005406 | | 5 5 7 5 | 28 24 1 1 | 116 108 | (-) 12528 | -0.004541 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.012821 | | 5 5 7 5 | 9 25 1 1 | 97 109 | (-) 12625 | 0.005879 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.007631 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.005217 | | 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.003810 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.004976 | | 5 5 7 5 | 18 27 1 1 | 106 111 | (-) 12866 | 0.005052 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004874 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | -0.005985 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | 0.004834 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | -0.005644 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | -0.004111 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | 0.006006 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | -0.005394 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | 0.004059 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | -0.003969 | | 3 6 1 6 | 15 7 2 1 | 30 119 | (-) 13718 | 0.003933 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | 0.005451 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | -0.006858 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | 0.004739 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | -0.004154 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | -0.004990 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | -0.004465 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | -0.005099 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.007926 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.004233 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005800 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.006463 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.011590 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (-) 24558 | -0.006350 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.003847 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.006912 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | -0.005992 | | 8 5 5 6 | 7 18 1 1 | 53 98 | (+) 24673 | 0.004804 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | 0.003829 | | 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.006361 | | 7 5 1 1 | 11 21 1 2 | 11 49 | (-) 31795 | 0.004345 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007789 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.009696 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.008035 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.007104 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.015573 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.009163 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.010964 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004608 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.005393 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | -0.004483 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.005745 | | 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.003923 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.005008 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.004399 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.014872 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008322 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | -0.007721 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.007917 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007797 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.010242 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.004171 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.006220 | | 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.004105 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.009599 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.004236 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.005357 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.009602 | | 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.004563 | | 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.004267 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.004933 | | 7 1 1 5 | 9 26 2 1 | 24 112 | (-) 39116 | -0.005962 | | 7 1 1 5 | 10 26 2 1 | 25 112 | (-) 39117 | 0.003952 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005524 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.012298 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.007112 | | 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.003846 | | 7 2 1 6 | 1 4 2 1 | 16 117 | (-) 39688 | 0.004547 | | 8 2 2 6 | 5 10 1 1 | 35 123 | (-) 40403 | 0.004175 | | 1 2 7 6 | 16 2 1 1 | 105 115 | (-) 39545 | -0.004565 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.005978 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004301 | | 3 1 6 6 | 2 15 1 1 | 56 96 | (-) 50840 | -0.004466 | | 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.004547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.003808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5282 % Double Excitation Contribution (+/-): 0.3806 % / 1.0913 % ||T1||/||T2|| : 8.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.891318 | | 1 3 | 2 1 | 40 | | -0.206440 | | 3 1 | 1 2 | 16 | | 0.232054 | | 5 7 | 3 1 | 91 | | -0.269635 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.025697 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.030184 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.031270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.8004001555 21.7799961540 2 0.8006052844 21.7855779947 3 1.1069099809 30.1205527769 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.163154199556800 @@ 4 2 -198.162949070678252 @@ 4 3 -197.856644374163608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6182 % Double Excitation Contribution : 3.3818 % ||T1||/||T2|| : 5.3451 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 | 70 | | 0.690423 | | 7 6 | 1 1 | 55 | | 0.690424 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048446 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.043601 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048446 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.043601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196589 Printed all double excitations greater than 0.036779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8923 % Double Excitation Contribution : 3.1077 % ||T1||/||T2|| : 5.5838 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 | 70 | | 0.690742 | | 7 6 | 1 1 | 55 | | -0.690735 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.041391 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.041391 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.041392 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.041391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9351 % Double Excitation Contribution : 5.0649 % ||T1||/||T2|| : 4.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.684820 | | 3 2 | 1 1 | 17 | | 0.684830 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.046604 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.051557 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.046603 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.051557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194869 Printed all double excitations greater than 0.045011 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.7859920682 21.3879321543 2 0.8005344843 21.7836514246 3 1.0998907649 29.9295501936 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.177562286870938 @@ 4 2 -198.163019870828919 @@ 4 3 -197.863663590157586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.2515 % / 0.7166 % ||T1||/||T2|| : 10.1143 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 | 70 | | 0.695433 | | 7 6 | 1 1 | 55 | | 0.695433 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.004915 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004739 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004959 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004544 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | 0.004915 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004959 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004544 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004739 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004696 | | 8 6 6 5 | 3 1 1 1 | 83 66 | (-) 7623 | -0.004078 | | 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | -0.004064 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005168 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005168 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004696 | | 7 5 5 6 | 1 11 1 1 | 66 91 | (-) 10506 | 0.004078 | | 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | -0.004064 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004095 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | 0.006126 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004531 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004531 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006126 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010773 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.012704 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006620 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006522 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004217 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005799 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010648 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007598 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008510 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012475 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.005471 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007101 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019558 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.009275 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005501 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007144 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016475 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.007639 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007791 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005611 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014285 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | 0.008320 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007660 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005501 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007144 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019558 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009275 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010773 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.012704 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006620 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006522 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005611 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014285 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008320 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007660 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004217 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005799 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010648 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007598 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007639 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008510 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012475 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.005471 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007101 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.016475 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007791 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.011746 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.012600 | | 8 5 1 1 | 4 26 2 2 | 12 54 | (+) 43304 | -0.007242 | | 8 5 1 1 | 4 26 2 2 | 12 54 | (-) 43304 | 0.007105 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005653 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.007014 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.006021 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006199 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005961 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.005557 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (+) 41131 | 0.003960 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | -0.006815 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006230 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.008449 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.007566 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007914 | | 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004535 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.011746 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.012600 | | 4 5 5 1 | 5 28 1 1 | 51 28 | (+) 41159 | -0.007242 | | 4 5 5 1 | 5 28 1 1 | 51 28 | (-) 41159 | 0.007105 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005653 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.007014 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.008449 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | 0.007566 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007914 | | 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004535 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.005828 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004446 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.006021 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | 0.006199 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005961 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.005557 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (+) 43276 | 0.003960 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.006815 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006230 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.005828 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.003936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.2615 % / 0.8046 % ||T1||/||T2|| : 9.6334 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 | 70 | | -0.698055 | | 7 6 | 1 1 | 55 | | 0.698055 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023146 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4501 % Double Excitation Contribution (+/-): 0.4021 % / 1.1478 % ||T1||/||T2|| : 7.9700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.694154 | | 3 2 | 1 1 | 17 | | 0.694158 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005240 | | 8 2 6 1 | 2 1 1 1 | 82 1 | (-) 82 | 0.005934 | | 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | -0.005882 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.020565 | | 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.012389 | | 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | -0.007774 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 3481 | 0.005240 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.006272 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006646 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.006272 | | 8 1 6 2 | 2 9 1 1 | 82 39 | (-) 4490 | -0.005588 | | 3 5 1 6 | 1 10 1 1 | 1 90 | (-) 10325 | -0.005934 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.020565 | | 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | 0.005882 | | 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.012388 | | 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | -0.007774 | | 4 5 2 6 | 1 10 1 1 | 31 90 | (-) 10355 | 0.005588 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006368 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.010033 | | 4 1 1 1 | 7 2 1 2 | 7 29 | (+) 15815 | 0.004987 | | 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.009131 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.011291 | | 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.006557 | | 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.011095 | | 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.006420 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.006403 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.009547 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.005864 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.006539 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.005032 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.006213 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.008060 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.020612 | | 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009621 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006368 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.010033 | | 2 1 3 1 | 6 27 1 2 | 37 54 | (+) 17945 | 0.004987 | | 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.009131 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.014805 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.017747 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.007488 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.007744 | | 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.011095 | | 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.006420 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.006403 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.009547 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.005864 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.006539 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.005032 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.006213 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.014805 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.017746 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.007488 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.007744 | | 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.011291 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.006980 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.006557 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.008060 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.020612 | | 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009621 | | 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.006980 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.006699 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.005067 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.006699 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.005067 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.005806 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.005553 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005189 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.005806 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.005553 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005189 | | 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.004992 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.024169 | | 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.014355 | | 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | -0.010794 | | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.021351 | | 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.012775 | | 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.012576 | | 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.005831 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.010882 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.009386 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.010600 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.005490 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.008638 | | 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.011454 | | 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006466 | | 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.008128 | | 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.005835 | | 2 1 7 5 | 11 6 1 1 | 80 92 | (-) 46564 | 0.008178 | | 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.009824 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.006867 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.011194 | | 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.008128 | | 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.012775 | | 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.012576 | | 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.005831 | | 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.011454 | | 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006466 | | 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.005490 | | 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.005835 | | 6 2 3 6 | 10 5 1 1 | 41 118 | (-) 48709 | 0.008178 | | 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.009824 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.006867 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.011194 | | 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.004992 | | 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.009386 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.024169 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.010882 | | 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.014355 | | 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | -0.010794 | | 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.010600 | | 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.008638 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.021351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.004980 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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 0.6179122035 16.8142463780 2 0.6455546052 17.5664343895 3 0.9775952451 26.6017198158 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.345642151572491 @@ 5 2 -198.317999749931658 @@ 5 3 -197.985959110006718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7945 % Double Excitation Contribution : 3.2055 % ||T1||/||T2|| : 5.4951 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 | 114 | | 0.693496 | | 3 7 | 1 1 | 129 | | -0.693496 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049249 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.047786 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049249 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.047786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5771 % Double Excitation Contribution : 3.4229 % ||T1||/||T2|| : 5.3118 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 | 114 | | 0.691417 | | 3 7 | 1 1 | 129 | | 0.691417 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048726 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.046337 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048726 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.046337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4974 % Double Excitation Contribution : 3.5026 % ||T1||/||T2|| : 5.2488 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 | | 0.959715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055580 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.046225 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.046225 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037430 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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 0.5866566116 15.9637384571 2 0.6072824735 16.5249967099 3 0.9502392792 25.8573261167 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.376897743508579 @@ 5 2 -198.356271881610411 @@ 5 3 -198.013315075926926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0884 % Double Excitation Contribution (+/-): 0.3015 % / 0.6101 % ||T1||/||T2|| : 10.4261 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 | 114 | | 0.696380 | | 3 7 | 1 1 | 129 | | 0.696380 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.019917 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.019917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0025 % Double Excitation Contribution (+/-): 0.2657 % / 0.7318 % ||T1||/||T2|| : 9.9623 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 | 114 | | -0.700208 | | 3 7 | 1 1 | 129 | | 0.700208 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.020232 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.3216 % / 0.7381 % ||T1||/||T2|| : 9.6622 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 | | 0.950816 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.024373 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.022715 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.022715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.5393538647 14.6765652376 2 0.7073472515 19.2478978309 3 1.0206704636 27.7738561370 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.424200490385886 @@ 6 2 -198.256207103574610 @@ 6 3 -197.942883891482239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6709 % Double Excitation Contribution : 3.3291 % ||T1||/||T2|| : 5.3887 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 | 82 | | 0.965554 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062539 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.046582 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037403 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.040690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5566 % Double Excitation Contribution : 3.4434 % ||T1||/||T2|| : 5.2954 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 | 83 | | 0.961739 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.064780 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.050837 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.040869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 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 | 31 | | 0.944023 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.066464 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.068135 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.057580 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.047086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5251843607 14.2909934196 2 0.7037807223 19.1508476334 3 0.9987682353 27.1778661876 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.438369994407566 @@ 6 2 -198.259773632816149 @@ 6 3 -197.964786119783838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9819 % Double Excitation Contribution (+/-): 0.2830 % / 0.7351 % ||T1||/||T2|| : 9.8603 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 | 82 | | 0.978989 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.027697 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.024028 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.021510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8982 % Double Excitation Contribution (+/-): 0.2963 % / 0.8055 % ||T1||/||T2|| : 9.4744 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 | 83 | | 0.976713 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030433 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.021249 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.026020 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.021496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3528 % Double Excitation Contribution (+/-): 0.4273 % / 1.2200 % ||T1||/||T2|| : 7.7271 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 | 31 | | 0.931635 | | 5 2 | 2 1 | 32 | | 0.216138 | | 5 2 | 3 1 | 33 | | -0.229325 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.026815 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.033762 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.033073 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025669 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.5393538647 14.6765652376 2 0.7073472515 19.2478978309 3 1.0206704636 27.7738561370 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.424200490385914 @@ 7 2 -198.256207103574610 @@ 7 3 -197.942883891482268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6709 % Double Excitation Contribution : 3.3291 % ||T1||/||T2|| : 5.3887 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 | 90 | | 0.965554 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037403 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062539 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.040690 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.046582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5566 % Double Excitation Contribution : 3.4434 % ||T1||/||T2|| : 5.2954 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 | 91 | | 0.961739 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.050837 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.064780 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.040869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 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 | 39 | | 0.944023 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.066464 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.068135 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.047086 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.057580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5251843607 14.2909934196 2 0.7037807223 19.1508476334 3 0.9987682353 27.1778661876 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.438369994407566 @@ 7 2 -198.259773632816177 @@ 7 3 -197.964786119783838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9819 % Double Excitation Contribution (+/-): 0.2830 % / 0.7351 % ||T1||/||T2|| : 9.8603 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 | 90 | | 0.978989 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.027697 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.021510 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.024028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8982 % Double Excitation Contribution (+/-): 0.2963 % / 0.8055 % ||T1||/||T2|| : 9.4744 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 | 91 | | 0.976713 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.021249 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.026020 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030433 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.021496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3528 % Double Excitation Contribution (+/-): 0.4273 % / 1.2200 % ||T1||/||T2|| : 7.7271 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 | 39 | | 0.931635 | | 5 3 | 2 1 | 40 | | 0.216138 | | 5 3 | 3 1 | 41 | | -0.229325 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.026815 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.033762 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.033073 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025669 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.6179126070 16.8142573563 2 0.6217741967 16.9193365586 3 1.2911779465 35.1347391868 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.345641748127861 @@ 8 2 -198.341780158377532 @@ 8 3 -197.672376408548587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7945 % Double Excitation Contribution : 3.2055 % ||T1||/||T2|| : 5.4952 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 | 70 | | 0.693495 | | 3 6 | 1 1 | 55 | | 0.693495 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.042715 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.036603 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042715 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.036603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9280 % Double Excitation Contribution : 3.0720 % ||T1||/||T2|| : 5.6171 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 | 70 | | 0.693826 | | 3 6 | 1 1 | 55 | | -0.693826 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.042316 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.035208 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042316 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.035208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9626 % Double Excitation Contribution : 5.0374 % ||T1||/||T2|| : 4.3418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.686627 | | 7 2 | 1 1 | 17 | | 0.686618 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.046387 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.046387 | | 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.047426 | | 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.047426 | | 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.045086 | | 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.045087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044889 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.6072838297 16.5250336142 2 0.6226274798 16.9425555733 3 1.2837320350 34.9321256269 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.356270525399140 @@ 8 2 -198.340926875263477 @@ 8 3 -197.679822320094274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0025 % Double Excitation Contribution (+/-): 0.2657 % / 0.7318 % ||T1||/||T2|| : 9.9625 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 | 70 | | 0.700208 | | 3 6 | 1 1 | 55 | | 0.700208 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020532 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9398 % Double Excitation Contribution (+/-): 0.2829 % / 0.7774 % ||T1||/||T2|| : 9.6603 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 | 70 | | 0.701005 | | 3 6 | 1 1 | 55 | | -0.701005 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.020696 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3832 % Double Excitation Contribution (+/-): 0.3995 % / 1.2174 % ||T1||/||T2|| : 7.8007 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 | 32 | | 0.697890 | | 7 2 | 1 1 | 17 | | 0.697897 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005621 | | 5 4 1 1 | 11 2 1 1 | 11 2 | (-) 154 | -0.007820 | | 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005621 | | 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.009543 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.009543 | | 3 4 7 1 | 11 1 1 1 | 139 1 | (-) 139 | -0.007820 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.005682 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.005682 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.012298 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.014025 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.012298 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.014025 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.007788 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.010758 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.007788 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.010758 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.020298 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.023818 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.020298 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.023817 | | 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | 0.005275 | | 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | 0.005275 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.009211 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.009067 | | 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.009067 | | 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006323 | | 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006324 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.011137 | | 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.006197 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.006573 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.011192 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.006573 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.011192 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005593 | | 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.012561 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.005943 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009154 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.009229 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.010317 | | 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.024530 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.010611 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016663 | | 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.012902 | | 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.005703 | | 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.010317 | | 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.012561 | | 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.005703 | | 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016663 | | 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.024530 | | 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009154 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005593 | | 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.012902 | | 5 3 2 1 | 1 1 1 1 | 31 1 | (-) 12043 | -0.005172 | | 1 3 6 1 | 9 1 1 1 | 90 1 | (-) 12102 | 0.006059 | | 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.006006 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.006371 | | 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007168 | | 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005883 | | 5 2 3 1 | 20 1 1 1 | 58 1 | (-) 25526 | -0.005172 | | 4 2 6 1 | 1 1 1 1 | 82 1 | (-) 25550 | 0.006059 | | 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.006006 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.006371 | | 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007168 | | 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005883 | | 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.011453 | | 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.010102 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.011137 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.011940 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.006197 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.005766 | | 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.012356 | | 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | -0.005881 | | 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006108 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.007733 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.009603 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.006175 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.008460 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.005869 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.006975 | | 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.020312 | | 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.010232 | | 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.011453 | | 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.010102 | | 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.017302 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.008597 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.008423 | | 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.012356 | | 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | -0.005881 | | 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006108 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.007733 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.009603 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.006175 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.008460 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.005869 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.006975 | | 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.017302 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.008597 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.008423 | | 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.011940 | | 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.005766 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.009211 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.020312 | | 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.010232 | | 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.005943 | | 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.009229 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.010611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.005086 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -198.9635543550910199 Iter. 1: Coupled cluster CC3 energy : -198.9767591737522423 Iter. 2: Coupled cluster CC3 energy : -198.9764949791327808 Iter. 3: Coupled cluster CC3 energy : -198.9766457503819481 Iter. 4: Coupled cluster CC3 energy : -198.9766743304150225 Iter. 5: Coupled cluster CC3 energy : -198.9766691391466509 Iter. 6: Coupled cluster CC3 energy : -198.9766691779009307 Iter. 7: Coupled cluster CC3 energy : -198.9766693192126183 Iter. 8: Coupled cluster CC3 energy : -198.9766692889552075 Iter. 9: Coupled cluster CC3 energy : -198.9766692881203767 CC3 energy converged to within 0.10D-07 is -198.976669288120 Final 2-norm of the CC vector function: 1.44763065D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4297190897 Total RSTAR energy: -198.9635543551 Total CC3 energy: -198.9766692881 +--------------------------------------------+ ! 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: 54875 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= 1.029518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8022212891 21.8295517194 2 0.8717976253 23.7228201353 3 1.0287732834 27.9943450801 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.174447999008038 @@ 1 2 -198.104871662821495 @@ 1 3 -197.947896004699288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3345 % Double Excitation Contribution : 3.6655 % ||T1||/||T2|| : 5.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.689341 | | 7 7 | 1 1 | 128 | | -0.689341 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040845 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040845 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056396 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.056396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4436 % Double Excitation Contribution : 4.5564 % ||T1||/||T2|| : 4.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.671866 | | 7 7 | 1 1 | 128 | | 0.671866 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056563 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089279 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4822 % Double Excitation Contribution : 4.5178 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.938620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049718 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059389 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059389 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042510 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= 1.028773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802219 21.829502 2 0.871795 23.722744 3 1.028772 27.994298 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.947897728158239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3345 % Double Excitation Contribution : 3.6655 % ||T1||/||T2|| : 5.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.689341 | | 7 7 | 1 1 | 128 | | -0.689341 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040845 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040845 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056396 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.056396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4436 % Double Excitation Contribution : 4.5564 % ||T1||/||T2|| : 4.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.671867 | | 7 7 | 1 1 | 128 | | 0.671867 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056563 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089279 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4822 % Double Excitation Contribution : 4.5178 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.938620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049718 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059389 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059389 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042510 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= 0.871795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802018 21.824020 2 0.871491 23.714486 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= 0.871491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802017 21.824001 2 0.871490 23.714458 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.105178949783834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3700 % Double Excitation Contribution : 3.6300 % ||T1||/||T2|| : 5.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.689475 | | 7 7 | 1 1 | 128 | | -0.689475 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040576 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040576 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055853 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5068 % Double Excitation Contribution : 4.4932 % ||T1||/||T2|| : 4.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.672178 | | 7 7 | 1 1 | 128 | | 0.672178 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055907 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.087983 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.055907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042394 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801934 21.821734 Converged root to diff. 0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.174735292393478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3844 % Double Excitation Contribution : 3.6156 % ||T1||/||T2|| : 5.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.689529 | | 7 7 | 1 1 | 128 | | -0.689529 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040467 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040467 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055637 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038029 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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= 0.978731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7657806461 20.8379513820 2 0.7885452431 21.4574075765 3 0.9795509551 26.6549373920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.210888642003709 @@ 1 2 -198.188124045037938 @@ 1 3 -197.997118333039140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9399 % Double Excitation Contribution (+/-): 0.5041 % / 0.5560 % ||T1||/||T2|| : 9.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.681858 | | 7 7 | 1 1 | 128 | | 0.681858 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.038207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution (+/-): 0.3176 % / 0.9220 % ||T1||/||T2|| : 8.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694428 | | 7 7 | 1 1 | 128 | | 0.694428 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.045547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6120 % Double Excitation Contribution (+/-): 0.4132 % / 0.9748 % ||T1||/||T2|| : 8.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956923 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.030145 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.030145 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023563 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= 0.979551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765783 20.838026 2 0.788548 21.457484 3 0.979554 26.655012 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.997115589307981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9399 % Double Excitation Contribution (+/-): 0.5041 % / 0.5560 % ||T1||/||T2|| : 9.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.681858 | | 7 7 | 1 1 | 128 | | 0.681858 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.038207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution (+/-): 0.3176 % / 0.9220 % ||T1||/||T2|| : 8.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694428 | | 7 7 | 1 1 | 128 | | 0.694428 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.045547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6120 % Double Excitation Contribution (+/-): 0.4132 % / 0.9748 % ||T1||/||T2|| : 8.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956923 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.030145 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.030145 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023563 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= 0.788548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765460 20.829236 2 0.788263 21.449733 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= 0.788263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765460 20.829213 2 0.788262 21.449710 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.188406940854662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9524 % Double Excitation Contribution (+/-): 0.4959 % / 0.5517 % ||T1||/||T2|| : 9.7187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.681909 | | 7 7 | 1 1 | 128 | | 0.681909 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.3142 % / 0.9102 % ||T1||/||T2|| : 8.9818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694490 | | 7 7 | 1 1 | 128 | | 0.694490 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.044938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765429 20.828384 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.211240223178606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9537 % Double Excitation Contribution (+/-): 0.4952 % / 0.5511 % ||T1||/||T2|| : 9.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.681914 | | 7 7 | 1 1 | 128 | | 0.681914 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020457 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.033408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5324101995 14.4876184947 2 0.8299720432 22.5846881512 3 1.0309962863 28.0548360660 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.444259088663699 @@ 2 2 -198.146697244914208 @@ 2 3 -197.945673001805545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6037 % Double Excitation Contribution : 4.3963 % ||T1||/||T2|| : 4.6633 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 | 81 | | 0.959116 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.042529 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.066707 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047231 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051240 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.080467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 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 | 82 | | 0.873818 | | 5 6 | 3 1 | 83 | | -0.389666 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.037659 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.047937 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7583 % Double Excitation Contribution : 7.2417 % ||T1||/||T2|| : 3.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.930795 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.069772 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.058273 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077043 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.094638 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.079813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053821 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= 1.030996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532404 14.487437 2 0.829973 22.584708 3 1.030994 28.054770 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.945675445696764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6037 % Double Excitation Contribution : 4.3963 % ||T1||/||T2|| : 4.6633 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 | 81 | | 0.959117 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.042529 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.066707 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047231 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051240 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.080467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 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 | 82 | | 0.873819 | | 5 6 | 3 1 | 83 | | -0.389668 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.037658 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.047936 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7583 % Double Excitation Contribution : 7.2417 % ||T1||/||T2|| : 3.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.930795 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.069772 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.058273 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077043 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.094638 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.079813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053821 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= 0.829973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532054 14.477926 2 0.830104 22.588289 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= 0.830104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532054 14.477934 2 0.830104 22.588288 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.146564940625893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6815 % Double Excitation Contribution : 4.3185 % ||T1||/||T2|| : 4.7070 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 | 81 | | 0.959581 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041910 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.065328 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046631 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050798 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.079109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6911 % Double Excitation Contribution : 3.3089 % ||T1||/||T2|| : 5.4057 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 | 82 | | 0.874132 | | 5 6 | 3 1 | 83 | | -0.389614 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.036649 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.046878 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036381 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531638 14.466595 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531637 14.466572 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.445032525147667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7759 % Double Excitation Contribution : 4.2241 % ||T1||/||T2|| : 4.7617 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 | 81 | | 0.960150 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041155 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063674 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.045890 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050244 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 1.005317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5067471537 13.7892914962 2 0.7754789085 21.1018545246 3 1.0034262241 27.3046165100 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.469922134437809 @@ 2 2 -198.201190379668020 @@ 2 3 -197.973243064032147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution (+/-): 0.3884 % / 0.9809 % ||T1||/||T2|| : 8.4870 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 | 81 | | 0.950735 | | 5 6 | 3 1 | 83 | | -0.208939 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027601 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031723 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2830 % / 0.8567 % ||T1||/||T2|| : 9.3134 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 | 81 | | -0.234130 | | 5 6 | 2 1 | 82 | | 0.858243 | | 5 6 | 3 1 | 83 | | -0.400669 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6089 % Double Excitation Contribution (+/-): 0.6003 % / 1.7908 % ||T1||/||T2|| : 6.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.896508 | | 1 2 | 2 1 | 32 | | -0.204171 | | 2 1 | 1 2 | 16 | | 0.212833 | | 5 6 | 3 1 | 83 | | -0.254878 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.033273 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.035832 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.057865 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.033477 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030926 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= 1.003426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506739 13.789063 2 0.775477 21.101810 3 1.003420 27.304434 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.973249784886292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution (+/-): 0.3884 % / 0.9809 % ||T1||/||T2|| : 8.4870 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 | 81 | | 0.950738 | | 5 6 | 3 1 | 83 | | -0.208934 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027601 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031723 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2830 % / 0.8567 % ||T1||/||T2|| : 9.3134 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 | 81 | | -0.234113 | | 5 6 | 2 1 | 82 | | 0.858246 | | 5 6 | 3 1 | 83 | | -0.400673 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6089 % Double Excitation Contribution (+/-): 0.6003 % / 1.7908 % ||T1||/||T2|| : 6.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.896509 | | 1 2 | 2 1 | 32 | | -0.204170 | | 2 1 | 1 2 | 16 | | 0.212833 | | 5 6 | 3 1 | 83 | | -0.254878 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.033273 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.035832 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.057865 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.033477 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030926 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= 0.775477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506352 13.778546 2 0.775587 21.104785 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= 0.775587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506353 13.778557 2 0.775587 21.104787 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.201082617258493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6574 % Double Excitation Contribution (+/-): 0.3804 % / 0.9622 % ||T1||/||T2|| : 8.5720 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 | 81 | | 0.951064 | | 5 6 | 3 1 | 83 | | -0.208538 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026907 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031033 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.036348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8761 % Double Excitation Contribution (+/-): 0.2786 % / 0.8453 % ||T1||/||T2|| : 9.3795 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 | 81 | | -0.233217 | | 5 6 | 2 1 | 82 | | 0.858580 | | 5 6 | 3 1 | 83 | | -0.400709 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021203 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505980 13.768428 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505979 13.768396 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 -198.470690042015690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6835 % Double Excitation Contribution (+/-): 0.3726 % / 0.9439 % ||T1||/||T2|| : 8.6577 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 | 81 | | 0.951362 | | 5 6 | 3 1 | 83 | | -0.208171 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026235 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030358 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.035653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.033408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5324101995 14.4876184947 2 0.8299720432 22.5846881512 3 1.0309962863 28.0548360660 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.444259088663699 @@ 3 2 -198.146697244914208 @@ 3 3 -197.945673001805545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6037 % Double Excitation Contribution : 4.3963 % ||T1||/||T2|| : 4.6633 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 | 89 | | 0.959116 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047231 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051240 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.066707 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.042529 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.080467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 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 | 90 | | 0.873818 | | 5 7 | 3 1 | 91 | | -0.389666 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.037659 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.047937 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7583 % Double Excitation Contribution : 7.2417 % ||T1||/||T2|| : 3.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.930795 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.058273 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.069772 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.079813 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077043 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.094638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053821 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= 1.030996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532404 14.487437 2 0.829973 22.584708 3 1.030994 28.054770 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.945675445696764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6037 % Double Excitation Contribution : 4.3963 % ||T1||/||T2|| : 4.6633 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 | 89 | | 0.959117 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047231 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051240 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.066707 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.042529 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.080467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 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 | 90 | | 0.873819 | | 5 7 | 3 1 | 91 | | -0.389668 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.037658 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.047936 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7583 % Double Excitation Contribution : 7.2417 % ||T1||/||T2|| : 3.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.930795 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.058273 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.069772 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.079813 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077043 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.094638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053821 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= 0.829973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532054 14.477926 2 0.830104 22.588289 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= 0.830104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532054 14.477934 2 0.830104 22.588288 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.146564940625893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6815 % Double Excitation Contribution : 4.3185 % ||T1||/||T2|| : 4.7070 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 | 89 | | 0.959581 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046631 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050798 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.065328 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041910 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.079109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6911 % Double Excitation Contribution : 3.3089 % ||T1||/||T2|| : 5.4057 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 | 90 | | 0.874132 | | 5 7 | 3 1 | 91 | | -0.389614 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.036649 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.046878 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036381 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531638 14.466595 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531637 14.466572 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.445032525147667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7759 % Double Excitation Contribution : 4.2241 % ||T1||/||T2|| : 4.7617 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 | 89 | | 0.960150 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.045890 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050244 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063674 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041155 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041105 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 1.005317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5067471537 13.7892914962 2 0.7754789085 21.1018545246 3 1.0034262241 27.3046165100 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.469922134437809 @@ 3 2 -198.201190379668020 @@ 3 3 -197.973243064032147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution (+/-): 0.3884 % / 0.9809 % ||T1||/||T2|| : 8.4870 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 | 89 | | 0.950735 | | 5 7 | 3 1 | 91 | | -0.208939 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031723 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037053 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2830 % / 0.8567 % ||T1||/||T2|| : 9.3134 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 | 89 | | -0.234130 | | 5 7 | 2 1 | 90 | | 0.858243 | | 5 7 | 3 1 | 91 | | -0.400669 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6089 % Double Excitation Contribution (+/-): 0.6003 % / 1.7908 % ||T1||/||T2|| : 6.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.896508 | | 1 3 | 2 1 | 40 | | -0.204171 | | 3 1 | 1 2 | 16 | | 0.212833 | | 5 7 | 3 1 | 91 | | -0.254878 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.033273 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040282 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.035832 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.057865 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030926 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= 1.003426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506739 13.789063 2 0.775477 21.101810 3 1.003420 27.304434 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.973249784886292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution (+/-): 0.3884 % / 0.9809 % ||T1||/||T2|| : 8.4870 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 | 89 | | 0.950738 | | 5 7 | 3 1 | 91 | | -0.208934 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031723 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037053 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2830 % / 0.8567 % ||T1||/||T2|| : 9.3134 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 | 89 | | -0.234113 | | 5 7 | 2 1 | 90 | | 0.858246 | | 5 7 | 3 1 | 91 | | -0.400673 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6089 % Double Excitation Contribution (+/-): 0.6003 % / 1.7908 % ||T1||/||T2|| : 6.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.896509 | | 1 3 | 2 1 | 40 | | -0.204170 | | 3 1 | 1 2 | 16 | | 0.212833 | | 5 7 | 3 1 | 91 | | -0.254878 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.033273 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040282 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.035832 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.057865 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030926 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= 0.775477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506352 13.778546 2 0.775587 21.104785 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= 0.775587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506353 13.778557 2 0.775587 21.104787 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.201082617258493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6574 % Double Excitation Contribution (+/-): 0.3804 % / 0.9622 % ||T1||/||T2|| : 8.5720 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 | 89 | | 0.951064 | | 5 7 | 3 1 | 91 | | -0.208538 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031033 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.036348 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8761 % Double Excitation Contribution (+/-): 0.2786 % / 0.8453 % ||T1||/||T2|| : 9.3795 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 | 89 | | -0.233217 | | 5 7 | 2 1 | 90 | | 0.858580 | | 5 7 | 3 1 | 91 | | -0.400709 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021203 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505980 13.768428 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505979 13.768396 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 -198.470690042015690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6835 % Double Excitation Contribution (+/-): 0.3726 % / 0.9439 % ||T1||/||T2|| : 8.6577 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 | 89 | | 0.951362 | | 5 7 | 3 1 | 91 | | -0.208171 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030358 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.035653 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.106910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8023308105 21.8325319481 2 0.8029289009 21.8488068168 3 1.1043625139 30.0512326733 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.174338477618704 @@ 4 2 -198.173740387179407 @@ 4 3 -197.872306774202428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6234 % Double Excitation Contribution : 4.3766 % ||T1||/||T2|| : 4.6743 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 | 70 | | 0.686793 | | 7 6 | 1 1 | 55 | | 0.686793 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.058755 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054221 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058755 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9760 % Double Excitation Contribution : 4.0240 % ||T1||/||T2|| : 4.8837 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 | 70 | | 0.687412 | | 7 6 | 1 1 | 55 | | -0.687412 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051898 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051898 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051898 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1778 % Double Excitation Contribution : 8.8222 % ||T1||/||T2|| : 3.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.671144 | | 3 2 | 1 1 | 17 | | 0.671146 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.078617 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.082398 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.080679 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.080678 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.082398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190974 Printed all double excitations greater than 0.059404 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.104363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802326 21.832392 2 0.802923 21.848655 3 1.104363 30.051240 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.872306503982315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6234 % Double Excitation Contribution : 4.3766 % ||T1||/||T2|| : 4.6743 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 | 70 | | 0.686793 | | 7 6 | 1 1 | 55 | | 0.686793 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.058755 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054221 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058755 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9760 % Double Excitation Contribution : 4.0240 % ||T1||/||T2|| : 4.8837 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 | 70 | | 0.687412 | | 7 6 | 1 1 | 55 | | -0.687412 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051898 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051898 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051898 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1778 % Double Excitation Contribution : 8.8222 % ||T1||/||T2|| : 3.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.671144 | | 3 2 | 1 1 | 17 | | 0.671146 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.078617 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.082398 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.080679 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.080679 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.082398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190974 Printed all double excitations greater than 0.059404 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= 0.802923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801936 21.821800 2 0.802488 21.836819 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= 0.802488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801936 21.821780 2 0.802488 21.836798 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.174181706841836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7156 % Double Excitation Contribution : 4.2844 % ||T1||/||T2|| : 4.7266 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 | 70 | | 0.687131 | | 7 6 | 1 1 | 55 | | 0.687131 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.057712 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053170 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057712 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195669 Printed all double excitations greater than 0.041398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0605 % Double Excitation Contribution : 3.9395 % ||T1||/||T2|| : 4.9380 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 | 70 | | 0.687723 | | 7 6 | 1 1 | 55 | | -0.687723 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.050845 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.050845 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050845 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.050845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039696 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801935 21.821755 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.174734523803409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7156 % Double Excitation Contribution : 4.2844 % ||T1||/||T2|| : 4.7266 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 | 70 | | 0.687131 | | 7 6 | 1 1 | 55 | | 0.687131 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.057712 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053170 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057712 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195669 Printed all double excitations greater than 0.041398 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.099891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7887470149 21.4628980656 2 0.8028995389 21.8480078358 3 1.0989432384 29.9037666863 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.187922273267048 @@ 4 2 -198.173769749189887 @@ 4 3 -197.877726049672873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7496 % Double Excitation Contribution (+/-): 0.3200 % / 0.9304 % ||T1||/||T2|| : 8.8866 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 | 70 | | 0.694389 | | 7 6 | 1 1 | 55 | | 0.694389 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024734 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6108 % Double Excitation Contribution (+/-): 0.3353 % / 1.0538 % ||T1||/||T2|| : 8.4252 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 | 70 | | -0.696878 | | 7 6 | 1 1 | 55 | | 0.696878 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028400 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6499 % Double Excitation Contribution (+/-): 0.5580 % / 1.7922 % ||T1||/||T2|| : 6.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.691410 | | 3 2 | 1 1 | 17 | | 0.691413 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.039443 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.039443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030660 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.098943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788743 21.462802 2 0.802896 21.847910 3 1.098939 29.903660 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.877729980194772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7496 % Double Excitation Contribution (+/-): 0.3200 % / 0.9304 % ||T1||/||T2|| : 8.8866 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 | 70 | | 0.694389 | | 7 6 | 1 1 | 55 | | 0.694389 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024734 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6108 % Double Excitation Contribution (+/-): 0.3353 % / 1.0538 % ||T1||/||T2|| : 8.4252 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 | 70 | | -0.696878 | | 7 6 | 1 1 | 55 | | 0.696878 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028400 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6499 % Double Excitation Contribution (+/-): 0.5579 % / 1.7922 % ||T1||/||T2|| : 6.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.691410 | | 3 2 | 1 1 | 17 | | 0.691413 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.039443 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.039443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030660 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= 0.802896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788282 21.450237 2 0.802481 21.836622 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= 0.802481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788280 21.450202 2 0.802480 21.836586 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.174189482783021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7745 % Double Excitation Contribution (+/-): 0.3145 % / 0.9110 % ||T1||/||T2|| : 8.9776 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 | 70 | | 0.694489 | | 7 6 | 1 1 | 55 | | 0.694489 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024220 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6397 % Double Excitation Contribution (+/-): 0.3293 % / 1.0310 % ||T1||/||T2|| : 8.5156 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 | 70 | | -0.696985 | | 7 6 | 1 1 | 55 | | 0.696985 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027871 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.027871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023326 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788267 21.449823 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.188402787014411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.3142 % / 0.9102 % ||T1||/||T2|| : 8.9818 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 | 70 | | 0.694492 | | 7 6 | 1 1 | 55 | | 0.694492 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024202 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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= 0.977595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6202037874 16.8766035480 2 0.6476927844 17.6246172059 3 0.9781114248 26.6157657806 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.356465500697794 @@ 5 2 -198.328976503735817 @@ 5 3 -197.998557863311333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8691 % Double Excitation Contribution : 4.1309 % ||T1||/||T2|| : 4.8174 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 | 114 | | 0.690117 | | 3 7 | 1 1 | 129 | | -0.690117 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041797 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057672 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057851 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057672 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041797 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4864 % Double Excitation Contribution : 4.5136 % ||T1||/||T2|| : 4.5995 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 | 114 | | 0.687516 | | 3 7 | 1 1 | 129 | | 0.687516 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.043502 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057826 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.044387 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057014 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.044387 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.057826 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043502 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.057014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3570 % Double Excitation Contribution : 4.6430 % ||T1||/||T2|| : 4.5319 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 | | 0.953915 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.061328 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.060267 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.060267 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043095 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= 0.978111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620205 16.876636 2 0.647694 17.624657 3 0.978113 26.615797 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.998556699214419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8691 % Double Excitation Contribution : 4.1309 % ||T1||/||T2|| : 4.8174 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 | 114 | | 0.690117 | | 3 7 | 1 1 | 129 | | -0.690117 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041797 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057672 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057851 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057672 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041797 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4864 % Double Excitation Contribution : 4.5136 % ||T1||/||T2|| : 4.5995 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 | 114 | | 0.687516 | | 3 7 | 1 1 | 129 | | 0.687516 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.043502 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057826 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.044387 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057014 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.044387 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.057826 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043502 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.057014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3570 % Double Excitation Contribution : 4.6430 % ||T1||/||T2|| : 4.5319 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 | | 0.953915 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.061328 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.060267 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.060267 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043095 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= 0.647694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619712 16.863235 2 0.647094 17.608317 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= 0.647094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619711 16.863204 2 0.647092 17.608279 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.329576904046945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9624 % Double Excitation Contribution : 4.0376 % ||T1||/||T2|| : 4.8751 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 | 114 | | 0.690457 | | 3 7 | 1 1 | 129 | | -0.690457 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.040586 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056840 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.056768 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056840 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.040586 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.056768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6014 % Double Excitation Contribution : 4.3986 % ||T1||/||T2|| : 4.6620 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 | 114 | | 0.687940 | | 3 7 | 1 1 | 129 | | 0.687940 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042306 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056893 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.043455 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.055813 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.043455 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.056893 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042306 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.055813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041946 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619680 16.862349 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.356989359701117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9691 % Double Excitation Contribution : 4.0309 % ||T1||/||T2|| : 4.8794 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 | 114 | | 0.690482 | | 3 7 | 1 1 | 129 | | -0.690482 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.040517 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056776 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.056700 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056776 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.040517 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.056700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040154 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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= 0.950239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5901293495 16.0582364637 2 0.6100613975 16.6006150777 3 0.9513990017 25.8888837727 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.386539938586537 @@ 5 2 -198.366607890668035 @@ 5 3 -198.025270286401593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8152 % Double Excitation Contribution (+/-): 0.3987 % / 0.7861 % ||T1||/||T2|| : 9.1325 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 | 114 | | 0.695456 | | 3 7 | 1 1 | 129 | | 0.695456 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025110 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6976 % Double Excitation Contribution (+/-): 0.3489 % / 0.9535 % ||T1||/||T2|| : 8.7052 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 | 114 | | -0.699076 | | 3 7 | 1 1 | 129 | | 0.699076 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025639 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5931 % Double Excitation Contribution (+/-): 0.4399 % / 0.9670 % ||T1||/||T2|| : 8.3712 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 | | 0.949007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026894 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.025609 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.029306 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.025609 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023723 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= 0.951399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590134 16.058360 2 0.610066 16.600741 3 0.951403 25.888994 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.025266229763247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8152 % Double Excitation Contribution (+/-): 0.3987 % / 0.7861 % ||T1||/||T2|| : 9.1325 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 | 114 | | 0.695456 | | 3 7 | 1 1 | 129 | | 0.695456 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025110 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6976 % Double Excitation Contribution (+/-): 0.3489 % / 0.9535 % ||T1||/||T2|| : 8.7052 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 | 114 | | -0.699076 | | 3 7 | 1 1 | 129 | | 0.699076 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025639 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5931 % Double Excitation Contribution (+/-): 0.4399 % / 0.9670 % ||T1||/||T2|| : 8.3712 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 | | 0.949007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026894 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.025609 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.029306 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.025609 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023723 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= 0.610066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589518 16.041597 2 0.609505 16.585485 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= 0.609505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589516 16.041549 2 0.609504 16.585436 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.367165699413931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8435 % Double Excitation Contribution (+/-): 0.3885 % / 0.7680 % ||T1||/||T2|| : 9.2449 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 | 114 | | 0.695556 | | 3 7 | 1 1 | 129 | | 0.695556 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024519 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7290 % Double Excitation Contribution (+/-): 0.3404 % / 0.9306 % ||T1||/||T2|| : 8.8137 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 | 114 | | -0.699192 | | 3 7 | 1 1 | 129 | | 0.699192 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025022 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022547 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589492 16.040896 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.387177179371065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.3880 % / 0.7670 % ||T1||/||T2|| : 9.2509 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 | 114 | | 0.695561 | | 3 7 | 1 1 | 129 | | 0.695561 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024493 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.020670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5409437906 14.7198293221 2 0.7092337183 19.2992312045 3 1.0173867966 27.6845030137 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.435725497517723 @@ 6 2 -198.267435569777035 @@ 6 3 -197.959282491474568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6701 % Double Excitation Contribution : 4.3299 % ||T1||/||T2|| : 4.7006 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 | 82 | | 0.960791 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.078239 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061113 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045461 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048258 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.042304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4350 % Double Excitation Contribution : 4.5650 % ||T1||/||T2|| : 4.5723 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 | 83 | | 0.956520 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.080876 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.066398 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.049036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7500 % Double Excitation Contribution : 8.2500 % ||T1||/||T2|| : 3.3348 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 | 31 | | 0.927657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.077026 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.121276 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.086991 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073757 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.062537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191572 Printed all double excitations greater than 0.057446 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= 1.017387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540936 14.719616 2 0.709225 19.299006 3 1.017385 27.684460 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 -197.959284057444194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6701 % Double Excitation Contribution : 4.3299 % ||T1||/||T2|| : 4.7006 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 | 82 | | 0.960791 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.078239 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061113 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045461 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048258 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.042303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4350 % Double Excitation Contribution : 4.5650 % ||T1||/||T2|| : 4.5723 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 | 83 | | 0.956520 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.080876 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.066398 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.049036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7500 % Double Excitation Contribution : 8.2500 % ||T1||/||T2|| : 3.3348 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 | 31 | | 0.927658 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.077026 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.121276 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.086991 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073757 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.062538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191572 Printed all double excitations greater than 0.057446 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= 0.709225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540477 14.707126 2 0.708764 19.286437 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= 0.708764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540476 14.707102 2 0.708763 19.286411 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.267906701515841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7673 % Double Excitation Contribution : 4.2327 % ||T1||/||T2|| : 4.7566 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 | 82 | | 0.961257 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.076550 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.059465 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044656 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047513 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.041501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5452 % Double Excitation Contribution : 4.4548 % ||T1||/||T2|| : 4.6312 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 | 83 | | 0.957040 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.079186 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.064697 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042213 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540272 14.701544 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540271 14.701534 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.436397825354192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8119 % Double Excitation Contribution : 4.1881 % ||T1||/||T2|| : 4.7830 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 | 82 | | 0.961481 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.075783 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.058722 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044284 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047165 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.041127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040930 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.998768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5276221682 14.3573295356 2 0.7062974357 19.2193308899 3 0.9958679432 27.0989452253 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.449047119956049 @@ 6 2 -198.270371852401325 @@ 6 3 -197.980801344903540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6637 % Double Excitation Contribution (+/-): 0.3735 % / 0.9628 % ||T1||/||T2|| : 8.5926 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 | 82 | | 0.977535 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035113 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025008 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031267 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.4014 % / 1.0724 % ||T1||/||T2|| : 8.1763 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 | 83 | | 0.975163 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.038492 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028624 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033828 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3221 % Double Excitation Contribution (+/-): 0.6656 % / 2.0123 % ||T1||/||T2|| : 6.0285 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 | 31 | | 0.926057 | | 5 2 | 2 1 | 32 | | 0.216857 | | 5 2 | 3 1 | 33 | | -0.230450 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039739 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.058729 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.044612 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.035976 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.033271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 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= 0.995868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527610 14.357000 2 0.706285 19.218980 3 0.995857 27.098652 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.980812117798052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6637 % Double Excitation Contribution (+/-): 0.3735 % / 0.9628 % ||T1||/||T2|| : 8.5926 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 | 82 | | 0.977535 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035113 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025008 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031267 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.4014 % / 1.0724 % ||T1||/||T2|| : 8.1763 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 | 83 | | 0.975163 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.038492 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028624 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033828 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3221 % Double Excitation Contribution (+/-): 0.6656 % / 2.0123 % ||T1||/||T2|| : 6.0285 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 | 31 | | 0.926058 | | 5 2 | 2 1 | 32 | | 0.216857 | | 5 2 | 3 1 | 33 | | -0.230450 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039739 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.058729 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.044612 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.035976 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.033272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 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= 0.706285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527116 14.343556 2 0.705805 19.205933 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= 0.705805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527114 14.343511 2 0.705803 19.205884 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.270865999989724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.3654 % / 0.9419 % ||T1||/||T2|| : 8.6886 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 | 82 | | 0.977670 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.034345 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.024282 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.030510 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution (+/-): 0.3915 % / 1.0475 % ||T1||/||T2|| : 8.2760 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 | 83 | | 0.975314 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.037686 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.027840 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033034 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526864 14.336695 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526863 14.336674 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.449806190682125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.3612 % / 0.9310 % ||T1||/||T2|| : 8.7400 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 | 82 | | 0.977743 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.033950 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.023912 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.030120 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.020670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5409437906 14.7198293221 2 0.7092337183 19.2992312045 3 1.0173867966 27.6845030137 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.435725497517723 @@ 7 2 -198.267435569777035 @@ 7 3 -197.959282491474568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6701 % Double Excitation Contribution : 4.3299 % ||T1||/||T2|| : 4.7006 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 | 90 | | 0.960791 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045461 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.078239 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.042304 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048258 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4350 % Double Excitation Contribution : 4.5650 % ||T1||/||T2|| : 4.5723 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 | 91 | | 0.956520 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.066398 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.080876 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.049036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7500 % Double Excitation Contribution : 8.2500 % ||T1||/||T2|| : 3.3348 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 | 39 | | 0.927657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.077026 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.086991 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.121276 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.062537 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191572 Printed all double excitations greater than 0.057446 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= 1.017387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540936 14.719616 2 0.709225 19.299006 3 1.017385 27.684460 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 -197.959284057444194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6701 % Double Excitation Contribution : 4.3299 % ||T1||/||T2|| : 4.7006 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 | 90 | | 0.960791 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045461 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.078239 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.042303 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048258 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4350 % Double Excitation Contribution : 4.5650 % ||T1||/||T2|| : 4.5723 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 | 91 | | 0.956520 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.066398 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.080876 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.049036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7500 % Double Excitation Contribution : 8.2500 % ||T1||/||T2|| : 3.3348 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 | 39 | | 0.927658 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.077026 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.086991 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.121276 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.062538 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191572 Printed all double excitations greater than 0.057446 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= 0.709225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540477 14.707126 2 0.708764 19.286437 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= 0.708764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540476 14.707102 2 0.708763 19.286411 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.267906701515841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7673 % Double Excitation Contribution : 4.2327 % ||T1||/||T2|| : 4.7566 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 | 90 | | 0.961257 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044656 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.076550 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.041501 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047513 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.059465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5452 % Double Excitation Contribution : 4.4548 % ||T1||/||T2|| : 4.6312 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 | 91 | | 0.957040 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.064697 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.079186 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042213 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540272 14.701544 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540271 14.701534 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.436397825354192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8119 % Double Excitation Contribution : 4.1881 % ||T1||/||T2|| : 4.7830 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 | 90 | | 0.961481 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044284 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.075783 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.041127 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047165 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.058722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040930 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.998768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5276221682 14.3573295356 2 0.7062974357 19.2193308899 3 0.9958679432 27.0989452253 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.449047119956049 @@ 7 2 -198.270371852401325 @@ 7 3 -197.980801344903540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6637 % Double Excitation Contribution (+/-): 0.3735 % / 0.9628 % ||T1||/||T2|| : 8.5926 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 | 90 | | 0.977535 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025008 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035113 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025901 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.4014 % / 1.0724 % ||T1||/||T2|| : 8.1763 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 | 91 | | 0.975163 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028624 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033828 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.038492 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3221 % Double Excitation Contribution (+/-): 0.6656 % / 2.0123 % ||T1||/||T2|| : 6.0285 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 | 39 | | 0.926057 | | 5 3 | 2 1 | 40 | | 0.216857 | | 5 3 | 3 1 | 41 | | -0.230450 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039739 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.033271 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.044612 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.058729 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.035976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 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= 0.995868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527610 14.357000 2 0.706285 19.218980 3 0.995857 27.098652 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.980812117798052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6637 % Double Excitation Contribution (+/-): 0.3735 % / 0.9628 % ||T1||/||T2|| : 8.5926 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 | 90 | | 0.977535 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025008 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035113 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025901 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.4014 % / 1.0724 % ||T1||/||T2|| : 8.1763 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 | 91 | | 0.975163 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028624 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033828 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.038492 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3221 % Double Excitation Contribution (+/-): 0.6656 % / 2.0123 % ||T1||/||T2|| : 6.0285 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 | 39 | | 0.926058 | | 5 3 | 2 1 | 40 | | 0.216857 | | 5 3 | 3 1 | 41 | | -0.230450 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039739 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.033272 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.044612 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.058729 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.035976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 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= 0.706285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527116 14.343556 2 0.705805 19.205933 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= 0.705805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527114 14.343511 2 0.705803 19.205884 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.270865999989724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.3654 % / 0.9419 % ||T1||/||T2|| : 8.6886 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 | 90 | | 0.977670 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.024282 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.034345 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025498 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.030510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution (+/-): 0.3915 % / 1.0475 % ||T1||/||T2|| : 8.2760 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 | 91 | | 0.975314 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.027840 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033034 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.037686 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526864 14.336695 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526863 14.336674 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.449806190682096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.3612 % / 0.9310 % ||T1||/||T2|| : 8.7400 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 | 90 | | 0.977743 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.023912 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.033950 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025287 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.030120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.291178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6208209029 16.8933961151 2 0.6248174629 17.0021480432 3 1.1683099113 31.7913298720 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.355848385195742 @@ 8 2 -198.351851825250833 @@ 8 3 -197.808359376845232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7564 % Double Excitation Contribution : 4.2436 % ||T1||/||T2|| : 4.7503 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 | 70 | | 0.689706 | | 3 6 | 1 1 | 55 | | 0.689706 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.054418 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048024 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.054418 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9051 % Double Excitation Contribution : 4.0949 % ||T1||/||T2|| : 4.8395 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 | 70 | | 0.690097 | | 3 6 | 1 1 | 55 | | -0.690096 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.054156 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.046618 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.054156 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.046618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0517 % Double Excitation Contribution : 99.9483 % ||T1||/||T2|| : 0.0227 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 | 70 | | 0.006153 | | 2 7 | 2 1 | 71 | | -0.007956 | | 2 7 | 3 1 | 72 | | -0.008149 | | 3 6 | 1 1 | 55 | | 0.006153 | | 3 6 | 2 1 | 56 | | -0.007956 | | 3 6 | 3 1 | 57 | | -0.008149 | | 6 3 | 1 1 | 32 | | -0.009315 | | 7 2 | 1 1 | 17 | | -0.009314 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.578939 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.231242 | | 1 8 6 6 | 10 2 1 1 | 91 82 | 21499 | 0.202262 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.208043 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.578921 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.208040 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.231239 | | 4 5 6 6 | 2 10 1 1 | 83 90 | 35875 | 0.202257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.004547 Printed all double excitations greater than 0.199948 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.168310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620557 16.886225 2 0.624543 16.994678 3 1.176905 32.025202 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620574 16.886667 2 0.624560 16.995139 3 1.176330 32.009564 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620572 16.886625 2 0.624558 16.995095 3 1.176368 32.010613 Converged root to diff. -0.000039 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.800300874232136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8009 % Double Excitation Contribution : 4.1991 % ||T1||/||T2|| : 4.7764 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 | 70 | | 0.689867 | | 3 6 | 1 1 | 55 | | 0.689867 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.053856 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.047466 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.053856 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.047466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9489 % Double Excitation Contribution : 4.0511 % ||T1||/||T2|| : 4.8667 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 | 70 | | 0.690254 | | 3 6 | 1 1 | 55 | | -0.690254 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.053594 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.046056 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.053594 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.046056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0556 % Double Excitation Contribution : 99.9444 % ||T1||/||T2|| : 0.0236 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 | 70 | | 0.006381 | | 2 7 | 2 1 | 71 | | -0.008069 | | 2 7 | 3 1 | 72 | | -0.008318 | | 3 6 | 1 1 | 55 | | 0.006381 | | 3 6 | 2 1 | 56 | | -0.008070 | | 3 6 | 3 1 | 57 | | -0.008318 | | 6 3 | 1 1 | 32 | | -0.009947 | | 7 2 | 1 1 | 17 | | -0.009947 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.575192 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.237137 | | 1 8 6 6 | 10 2 1 1 | 91 82 | 21499 | 0.206641 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.206145 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.575167 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.206142 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.237132 | | 4 5 6 6 | 2 10 1 1 | 83 90 | 35875 | 0.206636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.004718 Printed all double excitations greater than 0.199944 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= 0.624558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619683 16.862432 2 0.623631 16.969869 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= 0.623631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619681 16.862385 2 0.623629 16.969820 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.353039876266507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9682 % Double Excitation Contribution : 4.0318 % ||T1||/||T2|| : 4.8788 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 | 70 | | 0.690478 | | 3 6 | 1 1 | 55 | | 0.690478 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051789 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045421 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051789 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.045421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1135 % Double Excitation Contribution : 3.8865 % ||T1||/||T2|| : 4.9729 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 | 70 | | 0.690854 | | 3 6 | 1 1 | 55 | | -0.690854 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051520 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.044002 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051520 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.044002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039428 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619677 16.862265 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.356992423535445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9693 % Double Excitation Contribution : 4.0307 % ||T1||/||T2|| : 4.8795 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 | 70 | | 0.690482 | | 3 6 | 1 1 | 55 | | 0.690482 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051779 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045411 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051779 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.045411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040153 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.283732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107809010 16.6201937642 2 0.6257712972 17.0281031946 3 1.1071894161 30.1281565938 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.365888387159430 @@ 8 2 -198.350897990958686 @@ 8 3 -197.869479872053489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6578 % Double Excitation Contribution (+/-): 0.3598 % / 0.9825 % ||T1||/||T2|| : 8.5734 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 | 70 | | 0.698930 | | 3 6 | 1 1 | 55 | | 0.698932 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026411 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023474 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026411 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5662 % Double Excitation Contribution (+/-): 0.3883 % / 1.0455 % ||T1||/||T2|| : 8.2912 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 | 70 | | 0.699626 | | 3 6 | 1 1 | 55 | | -0.699629 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026700 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.024256 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026700 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution (+/-): 34.7435 % / 65.2296 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.007014 | | 3 6 | 3 1 | 57 | | 0.007012 | | 6 3 | 1 1 | 32 | | -0.008113 | | 7 2 | 1 1 | 17 | | 0.008113 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.510609 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.456995 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.206882 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.456992 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.206889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.003283 Printed all double excitations greater than 0.199973 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.107189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610371 16.609052 2 0.625386 17.017629 3 1.119980 30.476218 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.119980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610398 16.609776 2 0.625411 17.018292 3 1.119113 30.452619 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.119113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610394 16.609671 2 0.625407 17.018185 3 1.119172 30.454224 Converged root to diff. -0.000059 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.857497120026068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.3540 % / 0.9672 % ||T1||/||T2|| : 8.6420 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 | 70 | | 0.699006 | | 3 6 | 1 1 | 55 | | 0.699006 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026019 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023084 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026019 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5889 % Double Excitation Contribution (+/-): 0.3819 % / 1.0292 % ||T1||/||T2|| : 8.3587 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 | 70 | | 0.699709 | | 3 6 | 1 1 | 55 | | -0.699709 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026293 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.023853 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026293 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0308 % Double Excitation Contribution (+/-): 33.2552 % / 66.7140 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.007366 | | 3 6 | 3 1 | 57 | | 0.007366 | | 6 3 | 1 1 | 32 | | -0.008779 | | 7 2 | 1 1 | 17 | | 0.008779 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.492704 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.457621 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.215545 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.457621 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.215545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8688 Printed all single excitations greater than 0.003510 Printed all double excitations greater than 0.199969 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= 0.625407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609526 16.586036 2 0.624598 16.996166 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= 0.624598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609523 16.585965 2 0.624595 16.996093 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.352074332781598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.3407 % / 0.9315 % ||T1||/||T2|| : 8.8091 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 | 70 | | 0.699188 | | 3 6 | 1 1 | 55 | | 0.699188 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025112 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6423 % Double Excitation Contribution (+/-): 0.3669 % / 0.9908 % ||T1||/||T2|| : 8.5236 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 | 70 | | 0.699904 | | 3 6 | 1 1 | 55 | | -0.699904 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.025356 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023304 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609510 16.585600 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.367159686431307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7291 % Double Excitation Contribution (+/-): 0.3404 % / 0.9306 % ||T1||/||T2|| : 8.8137 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 | 70 | | 0.699192 | | 3 6 | 1 1 | 55 | | 0.699192 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025092 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022547 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.4297190897 Total MP2 energy: -198.9597309697 Total CC2 energy: -198.9621306082 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7951572 | 21.63733 | 174516.840 | 97.10 | | ^1Ag | 2 | 0.8577895 | 23.34164 | 188263.040 | 96.31 | | ^1Ag | 3 | 1.0232611 | 27.84435 | 224579.854 | 96.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7585944 | 20.64240 | 166492.228 | 99.06 | | ^3Ag | 2 | 0.7808900 | 21.24910 | 171385.540 | 98.92 | | ^3Ag | 3 | 0.9750842 | 26.53339 | 214006.237 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5214160 | 14.18845 | 114437.577 | 96.45 | | ^1B3u | 2 | 0.8307930 | 22.60703 | 182337.986 | 97.59 | | ^1B3u | 3 | 1.0271345 | 27.94975 | 225429.970 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4969540 | 13.52281 | 109068.797 | 98.82 | | ^3B3u | 2 | 0.7775764 | 21.15893 | 170658.294 | 99.17 | | ^3B3u | 3 | 1.0016451 | 27.25615 | 219835.692 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5214160 | 14.18845 | 114437.577 | 96.45 | | ^1B2u | 2 | 0.8307930 | 22.60703 | 182337.986 | 97.59 | | ^1B2u | 3 | 1.0271345 | 27.94975 | 225429.970 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4969540 | 13.52281 | 109068.797 | 98.82 | | ^3B2u | 2 | 0.7775764 | 21.15893 | 170658.294 | 99.17 | | ^3B2u | 3 | 1.0016451 | 27.25615 | 219835.692 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7948500 | 21.62897 | 174449.407 | 96.79 | | ^1B1g | 2 | 0.7951575 | 21.63734 | 174516.903 | 96.60 | | ^1B1g | 3 | 1.0999026 | 29.92987 | 241400.725 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7808900 | 21.24910 | 171385.553 | 98.92 | | ^3B1g | 2 | 0.7953076 | 21.64142 | 174549.838 | 98.83 | | ^3B1g | 3 | 1.0921860 | 29.71989 | 239707.119 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6123181 | 16.66202 | 134388.296 | 96.73 | | ^1B1u | 2 | 0.6360396 | 17.30752 | 139594.562 | 96.36 | | ^1B1u | 3 | 0.9692682 | 26.37513 | 212729.785 | 96.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5826809 | 15.85555 | 127883.675 | 98.99 | | ^3B1u | 2 | 0.6020180 | 16.38174 | 132127.678 | 98.90 | | ^3B1u | 3 | 0.9447630 | 25.70831 | 207351.499 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5339166 | 14.52861 | 117181.149 | 96.67 | | ^1B2g | 2 | 0.7004536 | 19.06031 | 153731.803 | 96.43 | | ^1B2g | 3 | 1.0104828 | 27.49664 | 221775.334 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5202889 | 14.15778 | 114190.206 | 98.89 | | ^3B2g | 2 | 0.6976155 | 18.98308 | 153108.908 | 98.77 | | ^3B2g | 3 | 0.9905827 | 26.95513 | 217407.770 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5339166 | 14.52861 | 117181.149 | 96.67 | | ^1B3g | 2 | 0.7004536 | 19.06031 | 153731.803 | 96.43 | | ^1B3g | 3 | 1.0104828 | 27.49664 | 221775.334 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5202889 | 14.15778 | 114190.206 | 98.89 | | ^3B3g | 2 | 0.6976155 | 18.98308 | 153108.908 | 98.77 | | ^3B3g | 3 | 0.9905827 | 26.95513 | 217407.770 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6123176 | 16.66201 | 134388.189 | 96.73 | | ^1Au | 2 | 0.6159010 | 16.75952 | 135174.645 | 96.83 | | ^1Au | 3 | 1.2837378 | 34.93228 | 281747.879 | 95.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6020172 | 16.38172 | 132127.504 | 98.90 | | ^3Au | 2 | 0.6169212 | 16.78728 | 135398.552 | 98.83 | | ^3Au | 3 | 1.2766160 | 34.73849 | 280184.817 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1669733699 2 ^1Ag -198.1043410749 3 ^1Ag -197.9388694913 1 ^3Ag -198.2035361955 2 ^3Ag -198.1812406237 3 ^3Ag -197.9870464374 1 ^1B3u -198.4407146372 2 ^1B3u -198.1313376056 3 ^1B3u -197.9349960804 1 ^3B3u -198.4651765987 2 ^3B3u -198.1845541988 3 ^3B3u -197.9604854861 1 ^1B2u -198.4407146372 2 ^1B2u -198.1313376056 3 ^1B2u -197.9349960804 1 ^3B2u -198.4651765987 2 ^3B2u -198.1845541988 3 ^3B2u -197.9604854861 1 ^1B1g -198.1672806174 2 ^1B1g -198.1669730814 3 ^1B1g -197.8622279654 1 ^3B1g -198.1812405634 2 ^3B1g -198.1668230212 3 ^3B1g -197.8699446018 1 ^1B1u -198.3498124702 2 ^1B1u -198.3260909801 3 ^1B1u -197.9928623800 1 ^3B1u -198.3794497083 2 ^3B1u -198.3601126060 3 ^3B1u -198.0173676559 1 ^1B2g -198.4282140051 2 ^1B2g -198.2616769667 3 ^1B2g -197.9516478274 1 ^3B2g -198.4418417443 2 ^3B2g -198.2645150886 3 ^3B2g -197.9715479110 1 ^1B3g -198.4282140051 2 ^1B3g -198.2616769667 3 ^1B3g -197.9516478274 1 ^3B3g -198.4418417443 2 ^3B3g -198.2645150886 3 ^3B3g -197.9715479110 1 ^1Au -198.3498129607 2 ^1Au -198.3462296009 3 ^1Au -197.6783928022 1 ^3Au -198.3601133975 2 ^3Au -198.3452094054 3 ^3Au -197.6855146353 Total SCF energy: -198.4297190897 Total RSTAR energy: -198.9621306082 Total CCSD energy: -198.9635543551 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8003998 | 21.77999 | 175667.442 | 97.10 | | ^1Ag | 2 | 0.8708320 | 23.69654 | 191125.523 | 96.64 | | ^1Ag | 3 | 1.0295182 | 28.01461 | 225953.120 | 96.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7623674 | 20.74507 | 167320.310 | 99.16 | | ^3Ag | 2 | 0.7859911 | 21.38791 | 172505.105 | 99.03 | | ^3Ag | 3 | 0.9787307 | 26.63262 | 214806.553 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5304457 | 14.43416 | 116419.381 | 96.69 | | ^1B3u | 2 | 0.8308710 | 22.60915 | 182355.110 | 97.26 | | ^1B3u | 3 | 1.0334085 | 28.12048 | 226806.942 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5042319 | 13.72085 | 110666.119 | 98.97 | | ^3B3u | 2 | 0.7761935 | 21.12130 | 170354.780 | 99.09 | | ^3B3u | 3 | 1.0053175 | 27.35608 | 220641.677 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5304457 | 14.43416 | 116419.381 | 96.69 | | ^1B2u | 2 | 0.8308710 | 22.60915 | 182355.110 | 97.26 | | ^1B2u | 3 | 1.0334085 | 28.12048 | 226806.942 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5042319 | 13.72085 | 110666.119 | 98.97 | | ^3B2u | 2 | 0.7761935 | 21.12130 | 170354.780 | 99.09 | | ^3B2u | 3 | 1.0053175 | 27.35608 | 220641.677 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8004002 | 21.78000 | 175667.527 | 96.62 | | ^1B1g | 2 | 0.8006053 | 21.78558 | 175712.548 | 96.89 | | ^1B1g | 3 | 1.1069100 | 30.12055 | 242938.658 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7859921 | 21.38793 | 172505.318 | 99.03 | | ^3B1g | 2 | 0.8005345 | 21.78365 | 175697.009 | 98.93 | | ^3B1g | 3 | 1.0998908 | 29.92955 | 241398.118 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6179122 | 16.81425 | 135616.052 | 96.79 | | ^1B1u | 2 | 0.6455546 | 17.56643 | 141682.858 | 96.58 | | ^1B1u | 3 | 0.9775952 | 26.60172 | 214557.354 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5866566 | 15.96374 | 128756.242 | 99.09 | | ^3B1u | 2 | 0.6072825 | 16.52500 | 133283.096 | 99.00 | | ^3B1u | 3 | 0.9502393 | 25.85733 | 208553.414 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5393539 | 14.67657 | 118374.490 | 96.67 | | ^1B2g | 2 | 0.7073473 | 19.24790 | 155244.776 | 96.56 | | ^1B2g | 3 | 1.0206705 | 27.77386 | 224011.272 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5251844 | 14.29099 | 115264.643 | 98.98 | | ^3B2g | 2 | 0.7037807 | 19.15085 | 154462.013 | 98.90 | | ^3B2g | 3 | 0.9987682 | 27.17787 | 219204.288 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5393539 | 14.67657 | 118374.490 | 96.67 | | ^1B3g | 2 | 0.7073473 | 19.24790 | 155244.776 | 96.56 | | ^1B3g | 3 | 1.0206705 | 27.77386 | 224011.272 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5251844 | 14.29099 | 115264.643 | 98.98 | | ^3B3g | 2 | 0.7037807 | 19.15085 | 154462.013 | 98.90 | | ^3B3g | 3 | 0.9987682 | 27.17787 | 219204.288 | 98.35 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6179126 | 16.81426 | 135616.140 | 96.79 | | ^1Au | 2 | 0.6217742 | 16.91934 | 136463.661 | 96.93 | | ^1Au | 3 | 1.2911779 | 35.13474 | 283380.801 | 94.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6072838 | 16.52503 | 133283.393 | 99.00 | | ^3Au | 2 | 0.6226275 | 16.94256 | 136650.935 | 98.94 | | ^3Au | 3 | 1.2837320 | 34.93213 | 281746.613 | 98.38 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1631545882 2 ^1Ag -198.0927223877 3 ^1Ag -197.9340361779 1 ^3Ag -198.2011869214 2 ^3Ag -198.1775632583 3 ^3Ag -197.9848236777 1 ^1B3u -198.4331086203 2 ^1B3u -198.1326833312 3 ^1B3u -197.9301458791 1 ^3B3u -198.4593224130 2 ^3B3u -198.1873608560 3 ^3B3u -197.9582368942 1 ^1B2u -198.4331086203 2 ^1B2u -198.1326833312 3 ^1B2u -197.9301458791 1 ^3B2u -198.4593224130 2 ^3B2u -198.1873608560 3 ^3B2u -197.9582368942 1 ^1B1g -198.1631541996 2 ^1B1g -198.1629490707 3 ^1B1g -197.8566443742 1 ^3B1g -198.1775622869 2 ^3B1g -198.1630198708 3 ^3B1g -197.8636635902 1 ^1B1u -198.3456421516 2 ^1B1u -198.3179997499 3 ^1B1u -197.9859591100 1 ^3B1u -198.3768977435 2 ^3B1u -198.3562718816 3 ^3B1u -198.0133150759 1 ^1B2g -198.4242004904 2 ^1B2g -198.2562071036 3 ^1B2g -197.9428838915 1 ^3B2g -198.4383699944 2 ^3B2g -198.2597736328 3 ^3B2g -197.9647861198 1 ^1B3g -198.4242004904 2 ^1B3g -198.2562071036 3 ^1B3g -197.9428838915 1 ^3B3g -198.4383699944 2 ^3B3g -198.2597736328 3 ^3B3g -197.9647861198 1 ^1Au -198.3456417481 2 ^1Au -198.3417801584 3 ^1Au -197.6723764085 1 ^3Au -198.3562705254 2 ^3Au -198.3409268753 3 ^3Au -197.6798223201 Total SCF energy: -198.4297190897 Total RSTAR energy: -198.9635543551 Total CC3 energy: -198.9766692881 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8019340 | 21.82173 | 176004.166 | 96.38 | | ^1Ag | 2 | 0.8714903 | 23.71446 | 191270.019 | 95.51 | | ^1Ag | 3 | 1.0287716 | 27.99430 | 225789.257 | 95.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7654291 | 20.82838 | 167992.260 | 98.95 | | ^3Ag | 2 | 0.7882623 | 21.44971 | 173003.586 | 98.78 | | ^3Ag | 3 | 0.9795537 | 26.65501 | 214987.185 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5316368 | 14.46657 | 116680.781 | 95.78 | | ^1B3u | 2 | 0.8301043 | 22.58829 | 182186.844 | 96.69 | | ^1B3u | 3 | 1.0309938 | 28.05477 | 226276.991 | 92.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5059792 | 13.76840 | 111049.607 | 98.68 | | ^3B3u | 2 | 0.7755867 | 21.10479 | 170221.597 | 98.88 | | ^3B3u | 3 | 1.0034195 | 27.30443 | 220225.124 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5316368 | 14.46657 | 116680.781 | 95.78 | | ^1B2u | 2 | 0.8301043 | 22.58829 | 182186.844 | 96.69 | | ^1B2u | 3 | 1.0309938 | 28.05477 | 226276.991 | 92.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5059792 | 13.76840 | 111049.607 | 98.68 | | ^3B2u | 2 | 0.7755867 | 21.10479 | 170221.597 | 98.88 | | ^3B2u | 3 | 1.0034195 | 27.30443 | 220225.124 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8019348 | 21.82175 | 176004.335 | 95.72 | | ^1B1g | 2 | 0.8024876 | 21.83680 | 176125.664 | 96.06 | | ^1B1g | 3 | 1.1043628 | 30.05124 | 242379.613 | 91.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7882665 | 21.44982 | 173004.498 | 98.78 | | ^3B1g | 2 | 0.8024798 | 21.83659 | 176123.958 | 98.64 | | ^3B1g | 3 | 1.0989393 | 29.90366 | 241189.297 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6196799 | 16.86235 | 136004.023 | 95.97 | | ^1B1u | 2 | 0.6470924 | 17.60828 | 142020.361 | 95.60 | | ^1B1u | 3 | 0.9781126 | 26.61580 | 214670.898 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5894921 | 16.04090 | 129378.562 | 98.84 | | ^3B1u | 2 | 0.6095036 | 16.58544 | 133770.574 | 98.73 | | ^3B1u | 3 | 0.9514031 | 25.88899 | 208808.834 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5402715 | 14.70153 | 118575.879 | 95.81 | | ^1B2g | 2 | 0.7087626 | 19.28641 | 155555.406 | 95.55 | | ^1B2g | 3 | 1.0173852 | 27.68446 | 223290.246 | 91.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5268631 | 14.33667 | 115633.083 | 98.71 | | ^3B2g | 2 | 0.7058033 | 19.20588 | 154905.915 | 98.56 | | ^3B2g | 3 | 0.9958572 | 27.09865 | 218565.383 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5402715 | 14.70153 | 118575.879 | 95.81 | | ^1B3g | 2 | 0.7087626 | 19.28641 | 155555.406 | 95.55 | | ^1B3g | 3 | 1.0173852 | 27.68446 | 223290.246 | 91.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5268631 | 14.33667 | 115633.083 | 98.71 | | ^3B3g | 2 | 0.7058033 | 19.20588 | 154905.915 | 98.56 | | ^3B3g | 3 | 0.9958572 | 27.09865 | 218565.383 | 97.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6196769 | 16.86227 | 136003.350 | 95.97 | | ^1Au | 2 | 0.6236294 | 16.96982 | 136870.834 | 96.11 | | ^1Au | 3 | 1.1763684 | 32.01061 | 258183.022 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6095096 | 16.58560 | 133771.894 | 98.73 | | ^3Au | 2 | 0.6245950 | 16.99609 | 137082.746 | 98.64 | | ^3Au | 3 | 1.1191722 | 30.45422 | 245629.897 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1747352924 2 ^1Ag -198.1051789498 3 ^1Ag -197.9478977282 1 ^3Ag -198.2112402232 2 ^3Ag -198.1884069409 3 ^3Ag -197.9971155893 1 ^1B3u -198.4450325251 2 ^1B3u -198.1465649406 3 ^1B3u -197.9456754457 1 ^3B3u -198.4706900420 2 ^3B3u -198.2010826173 3 ^3B3u -197.9732497849 1 ^1B2u -198.4450325251 2 ^1B2u -198.1465649406 3 ^1B2u -197.9456754457 1 ^3B2u -198.4706900420 2 ^3B2u -198.2010826173 3 ^3B2u -197.9732497849 1 ^1B1g -198.1747345238 2 ^1B1g -198.1741817068 3 ^1B1g -197.8723065040 1 ^3B1g -198.1884027870 2 ^3B1g -198.1741894828 3 ^3B1g -197.8777299802 1 ^1B1u -198.3569893597 2 ^1B1u -198.3295769040 3 ^1B1u -197.9985566992 1 ^3B1u -198.3871771794 2 ^3B1u -198.3671656994 3 ^3B1u -198.0252662298 1 ^1B2g -198.4363978254 2 ^1B2g -198.2679067015 3 ^1B2g -197.9592840574 1 ^3B2g -198.4498061907 2 ^3B2g -198.2708660000 3 ^3B2g -197.9808121178 1 ^1B3g -198.4363978254 2 ^1B3g -198.2679067015 3 ^1B3g -197.9592840574 1 ^3B3g -198.4498061907 2 ^3B3g -198.2708660000 3 ^3B3g -197.9808121178 1 ^1Au -198.3569924235 2 ^1Au -198.3530398763 3 ^1Au -197.8003008742 1 ^3Au -198.3671596864 2 ^3Au -198.3520743328 3 ^3Au -197.8574971200 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 85595.402 21476.161 Date and time (Linux) : Thu Jan 23 02:03:03 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 hours 46 minutes 39 seconds Total wall time used in DALTON: 5 hours 57 minutes 57 seconds Date and time (Linux) : Thu Jan 23 02:03:03 2020 Host name : nazare092.cluster