************************************************************************ *************** 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 20:17:46 2020 Host name : nazare049.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 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 28.967916 0.000000 1.000000 0.000000 IC 28.967916 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 17446.16 MHz ( 0.581941 cm-1) @ Nuclear repulsion energy : 24.545454545455 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 2.43 seconds Total CPU time used in HERMIT: 2.62 seconds Total wall time used in HERMIT: 0.67 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 -26.383973 -1.666115 -0.796557 Huckel EHT eigenvalues for symmetry : 2 -0.768033 Huckel EHT eigenvalues for symmetry : 3 -0.768033 Huckel EHT eigenvalues for symmetry : 5 -26.382709 -1.513979 -0.627066 Huckel EHT eigenvalues for symmetry : 6 -0.691967 Huckel EHT eigenvalues for symmetry : 7 -0.691967 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.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 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.627672942 1.64D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002275 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.686907381 2.72D-01 -5.92D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002279 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.689810618 5.21D-02 -2.90D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002547 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.690055763 1.66D-02 -2.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002296 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.690071438 3.38D-03 -1.57D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002380 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.690071989 8.57D-04 -5.52D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002345 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.690072028 1.04D-04 -3.93D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002352 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.690072029 9.17D-06 -5.04D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002352 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.690072029 1.07D-06 -7.33D-12 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002352 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -198.690072029 3.04D-07 1.08D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -198.690072029008 3.04D-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 -26.44815026 -1.66340922 -0.64568583 0.44876528 0.67930473 1.50128017 1.59254574 1.99284696 2.14347107 4.08458071 4.33638733 5.06238514 5.17779062 5.20086277 5.87445741 10.94127866 11.82765540 11.83983830 11.91732813 14.15308725 14.87900724 14.91173681 15.04404425 2 B3u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222 4.48036837 5.12827593 5.21855974 11.79245942 11.87838808 14.29921468 14.82786502 14.94952904 15.14725960 31.14432611 33.80856918 3 B2u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222 4.48036837 5.12827593 5.21855974 11.79245942 11.87838808 14.29921468 14.82786502 14.94952904 15.14725960 31.14432611 33.80856918 4 B1g 1.50128017 4.33638733 5.20086277 11.83983830 11.91732813 14.87900724 15.04404425 31.21238734 5 B1u -26.44802263 -1.55930815 -0.08846513 0.51484688 0.86253909 1.64855152 2.01628077 2.28427828 2.95532380 4.59729291 5.05665621 5.11101060 5.30438888 5.50322943 6.81938178 11.29591745 11.86905523 11.91747882 12.10910621 14.40510641 14.86355174 14.90366179 6 B2g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266 4.80338408 5.22276205 5.72144705 11.88170770 11.93062044 14.30978490 14.87697804 15.16178128 15.54989886 31.49211775 34.04575722 7 B3g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266 4.80338408 5.22276205 5.72144705 11.88170770 11.93062044 14.30978490 14.87697804 15.16178128 15.54989886 31.49211775 34.04575722 8 Au 1.64855152 4.59729291 5.30438888 11.86905523 11.91747882 14.90366179 15.19418527 31.31794976 E(LUMO) : -0.08846513 au (symmetry 5) - E(HOMO) : -0.64568583 au (symmetry 1) ------------------------------------------ gap : 0.55722070 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.623 0.316 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.690072029008 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -223.235526574463 @ Final gradient norm: 0.000000303610 Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0045 0.0011 0.0876 -0.0210 -0.0000 0.0648 2 F :s 0.0038 0.6743 0.1000 0.0490 -0.0242 -0.0000 0.5012 3 F :s -0.0002 0.0059 0.0004 -0.8703 0.2304 -0.0000 -0.5530 4 F :s -0.0013 -0.0009 0.0045 0.0554 -0.0466 0.0000 0.6514 5 F :s -0.0017 -0.0152 0.0332 3.1386 -0.5010 0.0000 0.7752 6 F :pz -0.0031 -0.0316 0.6234 -0.0495 -0.2964 0.0000 -0.3360 7 F :pz 0.0016 0.0032 -0.0129 0.1042 0.6099 0.0000 -0.0399 8 F :pz 0.0020 -0.0113 0.0366 -0.4727 -2.9126 -0.0000 0.1368 9 F :pz 0.0007 0.0038 0.0212 0.2923 1.2705 -0.0000 0.2307 10 F :dxx -0.0006 0.0016 0.0006 -0.0321 0.0074 -0.0033 -0.0167 11 F :dyy -0.0006 0.0016 0.0006 -0.0321 0.0074 0.0033 -0.0167 12 F :dzz -0.0001 0.0009 -0.0008 -0.0322 0.0092 -0.0000 -0.0259 13 F :dxx 0.0014 -0.0018 0.0005 -0.0591 0.0128 -0.0292 -0.0248 14 F :dyy 0.0014 -0.0018 0.0005 -0.0591 0.0128 0.0292 -0.0248 15 F :dzz -0.0008 0.0013 -0.0023 -0.0616 0.0231 0.0000 -0.0661 16 F :dxx 0.0001 0.0019 0.0014 -0.5693 0.1284 -0.3658 -0.1538 17 F :dyy 0.0001 0.0019 0.0014 -0.5693 0.1284 0.3658 -0.1538 18 F :dzz 0.0001 0.0053 -0.0160 -0.5814 0.1883 -0.0000 -0.6266 19 F :fxxz -0.0001 -0.0002 0.0002 0.0020 0.0159 -0.0010 -0.0030 20 F :fyyz -0.0001 -0.0002 0.0002 0.0020 0.0159 0.0010 -0.0030 21 F :fzzz -0.0001 -0.0001 0.0008 0.0028 0.0124 -0.0000 0.0011 22 F :fxxz -0.0001 0.0015 -0.0038 0.0528 0.2895 0.0074 -0.0024 23 F :fyyz -0.0001 0.0015 -0.0038 0.0528 0.2895 -0.0074 -0.0024 24 F :fzzz -0.0001 0.0000 -0.0002 0.0490 0.3027 0.0000 -0.0216 25 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 0.0079 -0.0089 26 F :g500 -0.0003 0.0007 0.0001 -0.0213 0.0061 0.0000 -0.0177 27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0122 28 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 -0.0079 -0.0089 29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0122 30 F :g500 0.0000 0.0002 -0.0001 -0.0103 0.0017 -0.0000 -0.0027 Orbital 8 9 10 11 12 13 1 F :s -0.2270 0.0006 -0.1329 -0.0000 0.3880 0.0797 2 F :s -1.3073 -0.0138 -0.3992 -0.0000 0.8352 0.1977 3 F :s 2.2409 0.0546 1.4244 0.0000 -5.2976 -1.1967 4 F :s -2.3666 0.0128 -2.1277 -0.0000 8.5593 1.9030 5 F :s -3.5214 -0.0333 -0.9222 -0.0000 2.7706 0.6149 6 F :pz -0.0838 0.7274 0.0116 -0.0000 -0.2122 0.4240 7 F :pz -0.0565 1.6808 0.4649 0.0000 0.3941 -1.1901 8 F :pz 0.1537 -7.3054 -3.1322 0.0000 -2.0903 6.3770 9 F :pz 0.0982 0.8979 0.3688 0.0000 0.2250 -0.7072 10 F :dxx 0.0755 0.0009 0.0540 -0.0042 -0.1600 -0.0110 11 F :dyy 0.0755 0.0009 0.0540 0.0042 -0.1600 -0.0110 12 F :dzz 0.0733 -0.0001 0.0483 0.0000 -0.1724 -0.0824 13 F :dxx 0.1691 0.0086 0.1003 -0.0047 -0.3892 -0.0793 14 F :dyy 0.1691 0.0086 0.1003 0.0047 -0.3892 -0.0793 15 F :dzz 0.1432 -0.0038 0.0937 0.0000 -0.4081 -0.1157 16 F :dxx 1.3342 0.1275 0.4119 -0.0015 -1.4060 -0.4258 17 F :dyy 1.3342 0.1275 0.4119 0.0015 -1.4060 -0.4258 18 F :dzz 1.0511 -0.1499 0.4586 0.0000 -1.3380 -0.1247 19 F :fxxz 0.0002 0.0340 0.0598 0.0349 0.0235 -0.0592 20 F :fyyz 0.0002 0.0340 0.0598 -0.0349 0.0235 -0.0592 21 F :fzzz -0.0012 0.0310 0.0169 -0.0000 0.0209 -0.0628 22 F :fxxz -0.0248 0.7721 0.1598 -0.3644 0.2879 -0.9816 23 F :fyyz -0.0248 0.7721 0.1598 0.3644 0.2879 -0.9816 24 F :fzzz -0.0171 0.7943 0.5957 -0.0000 0.3296 -0.8944 25 F :g500 0.0246 -0.0011 0.0216 -0.0031 -0.0565 0.0018 26 F :g500 0.0492 -0.0023 0.0431 0.0000 -0.1129 0.0036 27 F :g500 0.0554 0.0055 0.0396 -0.0013 -0.1220 -0.0458 28 F :g500 0.0246 -0.0011 0.0216 0.0031 -0.0565 0.0018 29 F :g500 0.0554 0.0055 0.0396 0.0013 -0.1220 -0.0458 30 F :g500 0.0288 0.0027 0.0091 0.0000 -0.0628 -0.0408 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673 2 F :px -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407 3 F :px -0.0028 -2.3208 -0.7998 7.0209 -0.5638 0.0000 6.7408 4 F :px -0.0111 1.1129 0.1647 -0.6956 0.0628 -0.0000 -0.6657 5 F :dxz -0.0006 -0.0003 0.0062 0.0008 0.0146 -0.0000 -0.0487 6 F :dxz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052 7 F :dxz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608 8 F :fxxx 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713 9 F :fxyy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713 10 F :fxzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 -0.0000 -0.0677 11 F :fxxx -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018 12 F :fxyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018 13 F :fxzz 0.0024 0.2404 0.0731 -0.7463 0.5025 -0.0000 -1.0221 14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316 15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316 16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312 Orbital 8 9 10 11 1 F :px -0.2087 -0.0006 0.0000 5.3371 2 F :px 0.3930 0.0438 -0.0000 -2.5358 3 F :px -2.0876 -0.2279 -0.0000 -5.8889 4 F :px 0.2419 0.0305 -0.0000 -1.0786 5 F :dxz -0.1405 0.0132 0.0000 0.0054 6 F :dxz -0.0440 -0.1103 -0.0000 -0.1800 7 F :dxz 0.4230 0.0191 -0.0000 -0.0096 8 F :fxxx 0.0231 0.0058 0.0003 0.0501 9 F :fxyy 0.0231 0.0058 -0.0009 0.0501 10 F :fxzz 0.0173 -0.0098 0.0000 0.0297 11 F :fxxx 0.3023 0.0301 -0.0005 0.5708 12 F :fxyy 0.3023 0.0301 0.0015 0.5708 13 F :fxzz 0.3726 0.0201 0.0000 0.5856 14 F :g500 -0.0895 0.1753 -0.1443 0.0233 15 F :g500 -0.0895 0.1753 0.4330 0.0233 16 F :g500 -0.0910 -0.2060 0.0000 0.0216 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673 2 F :py -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407 3 F :py -0.0028 -2.3208 -0.7998 7.0209 -0.5638 -0.0000 6.7408 4 F :py -0.0111 1.1129 0.1647 -0.6956 0.0628 0.0000 -0.6657 5 F :dyz -0.0006 -0.0003 0.0062 0.0008 0.0146 0.0000 -0.0487 6 F :dyz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052 7 F :dyz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608 8 F :fxxy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713 9 F :fyyy 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713 10 F :fyzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 0.0000 -0.0677 11 F :fxxy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018 12 F :fyyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018 13 F :fyzz 0.0024 0.2404 0.0731 -0.7463 0.5025 0.0000 -1.0221 14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316 15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316 16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312 Orbital 8 9 10 11 1 F :py -0.2087 -0.0006 0.0000 5.3371 2 F :py 0.3930 0.0438 -0.0000 -2.5358 3 F :py -2.0876 -0.2279 -0.0000 -5.8889 4 F :py 0.2419 0.0305 -0.0000 -1.0786 5 F :dyz -0.1405 0.0132 0.0000 0.0054 6 F :dyz -0.0440 -0.1103 -0.0000 -0.1800 7 F :dyz 0.4230 0.0191 -0.0000 -0.0096 8 F :fxxy 0.0231 0.0058 -0.0009 0.0501 9 F :fyyy 0.0231 0.0058 0.0003 0.0501 10 F :fyzz 0.0173 -0.0098 0.0000 0.0297 11 F :fxxy 0.3023 0.0301 0.0015 0.5708 12 F :fyyy 0.3023 0.0301 -0.0005 0.5708 13 F :fyzz 0.3726 0.0201 0.0000 0.5856 14 F :g500 -0.0895 0.1753 0.4330 0.0233 15 F :g500 -0.0895 0.1753 -0.1443 0.0233 16 F :g500 -0.0910 -0.2060 0.0000 0.0216 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0083 -0.1488 0.0022 -0.0000 -0.1806 0.0283 2 F :dxy 0.0585 -0.0095 -0.0398 0.0084 0.0000 3.9940 -0.4532 3 F :dxy 0.7315 -0.0030 0.4836 -0.0081 0.0000 0.1092 -0.0251 4 F :fxyz 0.0021 0.0697 -0.0028 0.0052 0.0000 0.0831 0.8088 5 F :fxyz -0.0147 -0.7289 0.0621 0.0063 -0.0000 -0.0299 -0.3406 6 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 -0.2041 -0.5051 0.0587 7 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 0.2041 -0.5051 0.0587 8 F :g500 -0.0144 -0.0025 -0.0974 0.4619 -0.0000 -0.5091 0.0537 Orbital 8 1 F :dxy -3.7866 2 F :dxy 15.3345 3 F :dxy -0.4381 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6344 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0017 0.0532 0.0777 -0.0000 0.1484 2 F :s 0.0038 0.7046 -0.1213 0.0259 0.1142 -0.0000 0.8877 3 F :s -0.0001 0.0106 -0.0188 -0.5264 -0.9206 -0.0000 -1.4506 4 F :s -0.0014 -0.0036 0.0133 0.1169 -0.6948 0.0000 1.8084 5 F :s -0.0016 -0.0068 -0.0607 1.5615 5.8540 0.0000 1.6312 6 F :pz -0.0030 0.0499 0.7003 -0.3128 0.1636 0.0000 0.4745 7 F :pz 0.0016 -0.0007 0.0266 0.4016 -0.4679 0.0000 1.0721 8 F :pz 0.0017 -0.0044 -0.1284 -1.8706 1.9991 -0.0000 -4.6241 9 F :pz 0.0006 -0.0049 0.2062 1.1676 -2.1993 0.0000 0.8041 10 F :dxx -0.0006 0.0021 -0.0013 -0.0199 -0.0278 -0.0033 -0.0483 11 F :dyy -0.0006 0.0021 -0.0013 -0.0199 -0.0278 0.0033 -0.0483 12 F :dzz -0.0001 0.0007 -0.0003 -0.0190 -0.0319 -0.0000 -0.0478 13 F :dxx 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 -0.0339 -0.0918 14 F :dyy 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 0.0339 -0.0918 15 F :dzz -0.0008 0.0008 -0.0015 -0.0394 -0.0667 -0.0000 -0.1304 16 F :dxx 0.0001 0.0042 -0.0089 -0.3174 -0.7717 -0.3786 -0.6600 17 F :dyy 0.0001 0.0042 -0.0089 -0.3174 -0.7717 0.3786 -0.6600 18 F :dzz 0.0002 0.0009 -0.0018 -0.3542 -0.7466 -0.0000 -0.9749 19 F :fxxz -0.0001 -0.0000 0.0009 0.0091 -0.0064 0.0011 0.0202 20 F :fyyz -0.0001 -0.0000 0.0009 0.0091 -0.0064 -0.0011 0.0202 21 F :fzzz -0.0001 0.0001 0.0015 0.0089 -0.0071 -0.0000 0.0219 22 F :fxxz -0.0001 0.0002 0.0151 0.1937 -0.2040 -0.0063 0.5046 23 F :fyyz -0.0001 0.0002 0.0151 0.1937 -0.2040 0.0063 0.5046 24 F :fzzz -0.0001 0.0006 0.0154 0.1922 -0.1995 0.0000 0.4942 25 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 0.0078 -0.0194 26 F :g500 -0.0003 0.0009 -0.0007 -0.0138 -0.0188 0.0000 -0.0389 27 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 0.0077 -0.0316 28 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 -0.0078 -0.0194 29 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 -0.0077 -0.0316 30 F :g500 0.0000 0.0001 0.0001 -0.0054 -0.0117 -0.0000 -0.0117 Orbital 8 9 10 11 12 1 F :s 0.1747 -0.0646 0.0000 0.1765 0.2458 2 F :s 0.9917 -0.4172 -0.0000 0.2371 0.5835 3 F :s -1.9576 0.8816 -0.0000 -2.9106 -3.2138 4 F :s 0.8453 -1.3951 0.0000 4.9218 4.9910 5 F :s 6.6507 -0.5799 -0.0000 1.1953 2.1272 6 F :pz -0.1493 0.3508 0.0000 0.3148 -0.5919 7 F :pz -0.7152 1.8979 0.0000 -0.3567 1.1441 8 F :pz 2.8674 -7.3366 -0.0000 1.1087 -5.7429 9 F :pz -1.7804 0.2378 0.0000 0.0239 0.4577 10 F :dxx -0.0588 0.0235 -0.0081 -0.1123 -0.0962 11 F :dyy -0.0588 0.0235 0.0081 -0.1123 -0.0962 12 F :dzz -0.0573 0.0159 -0.0000 -0.0157 -0.1143 13 F :dxx -0.1708 0.0371 -0.0052 -0.2069 -0.2438 14 F :dyy -0.1708 0.0371 0.0052 -0.2069 -0.2438 15 F :dzz -0.0892 0.1305 -0.0000 -0.2602 -0.2258 16 F :dxx -1.5545 0.2084 0.0150 -0.6067 -0.9263 17 F :dyy -1.5545 0.2084 -0.0150 -0.6067 -0.9263 18 F :dzz -0.9480 1.0744 -0.0000 -0.9653 -0.8065 19 F :fxxz -0.0069 0.0232 -0.0314 -0.0103 0.0569 20 F :fyyz -0.0069 0.0232 0.0314 -0.0103 0.0569 21 F :fzzz -0.0105 0.0219 0.0000 0.0013 0.0540 22 F :fxxz -0.3098 0.7607 0.3692 -0.0438 0.8186 23 F :fyyz -0.3098 0.7607 -0.3692 -0.0438 0.8186 24 F :fzzz -0.2881 0.8146 0.0000 -0.2628 0.8835 25 F :g500 -0.0172 0.0149 -0.0058 -0.0501 -0.0328 26 F :g500 -0.0344 0.0298 -0.0000 -0.1003 -0.0655 27 F :g500 -0.0443 0.0060 -0.0048 -0.0332 -0.0799 28 F :g500 -0.0172 0.0149 0.0058 -0.0501 -0.0328 29 F :g500 -0.0443 0.0060 0.0048 -0.0332 -0.0799 30 F :g500 -0.0290 -0.0038 -0.0000 0.0100 -0.0427 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845 2 F :px -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528 3 F :px -0.0075 -2.6266 1.5140 7.4118 -0.0000 -1.8633 7.3941 4 F :px -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823 5 F :dxz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436 6 F :dxz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107 7 F :dxz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169 8 F :fxxx 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676 9 F :fxyy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676 10 F :fxzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775 11 F :fxxx 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045 12 F :fxyy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045 13 F :fxzz 0.0012 0.2736 -0.1313 -0.8144 0.0000 0.6826 -0.9595 14 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270 15 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270 16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261 Orbital 8 9 10 11 1 F :px 0.0641 -0.0000 -0.0663 5.2989 2 F :px -0.2766 0.0000 0.1123 -2.4498 3 F :px 1.3203 0.0000 -0.2761 -6.0433 4 F :px 0.0384 0.0000 0.0417 -1.0133 5 F :dxz 0.1481 0.0000 0.0008 -0.0091 6 F :dxz 0.0007 -0.0000 -0.1507 0.1492 7 F :dxz -0.7140 -0.0000 0.0577 0.0112 8 F :fxxx -0.0079 0.0007 0.0083 0.0507 9 F :fxyy -0.0079 -0.0022 0.0083 0.0507 10 F :fxzz -0.0256 0.0000 -0.0287 0.0125 11 F :fxxx -0.2598 -0.0003 0.0405 0.5903 12 F :fxyy -0.2598 0.0009 0.0405 0.5903 13 F :fxzz 0.0937 -0.0000 0.0242 0.5966 14 F :g500 0.0886 -0.1443 -0.1495 -0.0208 15 F :g500 0.0886 0.4330 -0.1495 -0.0208 16 F :g500 0.1012 0.0000 0.2319 -0.0156 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845 2 F :py -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528 3 F :py -0.0075 -2.6266 1.5140 7.4118 0.0000 -1.8633 7.3941 4 F :py -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823 5 F :dyz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436 6 F :dyz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107 7 F :dyz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169 8 F :fxxy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676 9 F :fyyy 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676 10 F :fyzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775 11 F :fxxy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045 12 F :fyyy 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045 13 F :fyzz 0.0012 0.2736 -0.1313 -0.8144 -0.0000 0.6826 -0.9595 14 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270 15 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270 16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261 Orbital 8 9 10 11 1 F :py 0.0641 0.0000 -0.0663 5.2989 2 F :py -0.2766 -0.0000 0.1123 -2.4498 3 F :py 1.3203 -0.0000 -0.2761 -6.0433 4 F :py 0.0384 -0.0000 0.0417 -1.0133 5 F :dyz 0.1481 0.0000 0.0008 -0.0091 6 F :dyz 0.0007 -0.0000 -0.1507 0.1492 7 F :dyz -0.7140 -0.0000 0.0577 0.0112 8 F :fxxy -0.0079 -0.0022 0.0083 0.0507 9 F :fyyy -0.0079 0.0007 0.0083 0.0507 10 F :fyzz -0.0256 0.0000 -0.0287 0.0125 11 F :fxxy -0.2598 0.0009 0.0405 0.5903 12 F :fyyy -0.2598 -0.0003 0.0405 0.5903 13 F :fyzz 0.0937 0.0000 0.0242 0.5966 14 F :g500 0.0886 0.4330 -0.1495 -0.0208 15 F :g500 0.0886 -0.1443 -0.1495 -0.0208 16 F :g500 0.1012 0.0000 0.2319 -0.0156 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0162 -0.1542 -0.0055 -0.0000 -0.1873 0.0438 2 F :dxy 0.0678 -0.0104 -0.0270 -0.0128 0.0000 3.9869 -0.7494 3 F :dxy 0.7573 0.0300 0.5348 0.0113 0.0000 0.1227 -0.0380 4 F :fxyz -0.0021 -0.0627 0.0074 -0.0127 -0.0000 -0.1416 -0.8066 5 F :fxyz 0.0125 0.7383 -0.1056 -0.0020 0.0000 0.0569 0.3625 6 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 -0.2041 -0.5058 0.0971 7 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 0.2041 -0.5058 0.0971 8 F :g500 -0.0154 -0.0096 -0.1032 0.4635 -0.0000 -0.5024 0.0859 Orbital 8 1 F :dxy -3.7905 2 F :dxy 15.3406 3 F :dxy -0.4623 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6367 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4482 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4480 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 : -199.3042776955923046 Iter. 1: Coupled cluster CC2 energy : -199.3042514146098370 Iter. 2: Coupled cluster CC2 energy : -199.3170223738057985 Iter. 3: Coupled cluster CC2 energy : -199.3211149311842121 Iter. 4: Coupled cluster CC2 energy : -199.3210608904366836 Iter. 5: Coupled cluster CC2 energy : -199.3210409582101192 Iter. 6: Coupled cluster CC2 energy : -199.3210569745072860 Iter. 7: Coupled cluster CC2 energy : -199.3210578627398206 Iter. 8: Coupled cluster CC2 energy : -199.3210575617199538 Iter. 9: Coupled cluster CC2 energy : -199.3210575408375291 Iter. 10: Coupled cluster CC2 energy : -199.3210575505786721 CC2 energy converged to within 0.10D-07 is -199.321057550579 Final 2-norm of the CC vector function: 6.14708688D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6900720290 Total MP2 energy: -199.3042776956 Total CC2 energy: -199.3210575506 +--------------------------------------------+ ! 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. 28 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8108807158 22.0651867057 2 0.8225122456 22.3816967317 3 0.8509789809 23.1563160046 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.510176834791963 @@ 1 2 -198.498545305004200 @@ 1 3 -198.470078569650752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8732 % Double Excitation Contribution : 10.1268 % ||T1||/||T2|| : 2.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.663267 | | 3 3 | 1 1 | 70 | | -0.663368 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.068188 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.068213 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.178220 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.178249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189603 Printed all double excitations greater than 0.063645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0112 % Double Excitation Contribution : 12.9888 % ||T1||/||T2|| : 2.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.574030 | | 3 3 | 1 1 | 70 | | -0.573970 | | 6 6 | 1 1 | 113 | | 0.262303 | | 7 7 | 1 1 | 128 | | 0.262300 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.089327 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.094386 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.094380 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.183491 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.183477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.186560 Printed all double excitations greater than 0.072080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9357 % Double Excitation Contribution : 5.0643 % ||T1||/||T2|| : 4.3297 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 | | 0.949458 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | 1513 | -0.045135 | | 3 1 3 1 | 1 1 1 2 | 70 28 | 2443 | -0.045135 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.105244 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.085930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045008 -------------------------- 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. 28 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7777574832 21.1638576964 2 0.7998021636 21.7637239645 3 0.8177084261 22.2509781550 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.543300067420802 @@ 1 2 -198.521255387022705 @@ 1 3 -198.503349124454360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9053 % Double Excitation Contribution (+/-): 1.3135 % / 1.7812 % ||T1||/||T2|| : 5.5958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.664218 | | 3 3 | 1 1 | 70 | | 0.664218 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.067189 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.067189 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.079677 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.079677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9206 % Double Excitation Contribution (+/-): 1.6802 % / 2.3992 % ||T1||/||T2|| : 4.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.690629 | | 3 3 | 1 1 | 70 | | -0.690629 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.079479 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.079479 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.087055 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.087055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.3798 % / 1.3067 % ||T1||/||T2|| : 7.6351 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 | | 0.609389 | | 5 5 | 1 1 | 85 | | -0.747118 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.059877 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.036601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0777189111 2.1148391507 2 0.7100921025 19.3225890257 3 0.7460312814 20.3005438300 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.243338639464696 @@ 2 2 -198.610965448075234 @@ 2 3 -198.575026269210497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2033 % Double Excitation Contribution : 7.7967 % ||T1||/||T2|| : 3.4389 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 | | 0.954609 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.224754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192045 Printed all double excitations greater than 0.055845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1994 % Double Excitation Contribution : 12.8006 % ||T1||/||T2|| : 2.6100 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 | | 0.828576 | | 5 6 | 2 1 | 82 | | -0.419315 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.157443 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.252085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.186761 Printed all double excitations greater than 0.071556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3356 % Double Excitation Contribution : 6.6644 % ||T1||/||T2|| : 3.7423 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 | | 0.462652 | | 5 6 | 2 1 | 82 | | 0.842853 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.158555 | | 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.062559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051631 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0441824046 1.2022643861 2 0.6989372799 19.0190508629 3 0.7274363105 19.7945489328 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.276875146007029 @@ 2 2 -198.622120270646207 @@ 2 3 -198.593621240095331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0537 % Double Excitation Contribution (+/-): 0.3528 % / 1.5935 % ||T1||/||T2|| : 7.0978 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 | | 0.982471 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.094633 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5239 % Double Excitation Contribution (+/-): 1.8446 % / 2.6316 % ||T1||/||T2|| : 4.6196 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 | | 0.964574 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.112924 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.123915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3209 % Double Excitation Contribution (+/-): 1.4566 % / 2.2224 % ||T1||/||T2|| : 5.1167 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 | | 0.966368 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.099249 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.105146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038362 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0777189111 2.1148391507 2 0.7100921025 19.3225890257 3 0.7460312814 20.3005438300 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.243338639464696 @@ 3 2 -198.610965448075234 @@ 3 3 -198.575026269210497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2033 % Double Excitation Contribution : 7.7967 % ||T1||/||T2|| : 3.4389 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 | | 0.954609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.224754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192045 Printed all double excitations greater than 0.055845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1994 % Double Excitation Contribution : 12.8006 % ||T1||/||T2|| : 2.6100 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 | | 0.828576 | | 5 7 | 2 1 | 90 | | -0.419315 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.157443 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.252085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.186761 Printed all double excitations greater than 0.071556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3356 % Double Excitation Contribution : 6.6644 % ||T1||/||T2|| : 3.7423 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 | | 0.462652 | | 5 7 | 2 1 | 90 | | 0.842853 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.158555 | | 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.062559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051631 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0441824046 1.2022643861 2 0.6989372799 19.0190508629 3 0.7274363105 19.7945489328 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.276875146007058 @@ 3 2 -198.622120270646207 @@ 3 3 -198.593621240095331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0537 % Double Excitation Contribution (+/-): 0.3528 % / 1.5935 % ||T1||/||T2|| : 7.0978 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 | | 0.982471 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.094633 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5239 % Double Excitation Contribution (+/-): 1.8446 % / 2.6316 % ||T1||/||T2|| : 4.6196 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 | | 0.964574 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.112924 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.123915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3209 % Double Excitation Contribution (+/-): 1.4566 % / 2.2224 % ||T1||/||T2|| : 5.1167 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 | | 0.966368 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.099249 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.105146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038362 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8108816601 22.0652124009 2 0.8118066868 22.0903836580 3 0.8918247907 24.2677870271 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.510175890513295 @@ 4 2 -198.509250863805619 @@ 4 3 -198.429232759902192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3225 % Double Excitation Contribution : 10.6775 % ||T1||/||T2|| : 2.8923 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 | | 0.661281 | | 3 2 | 1 1 | 17 | | 0.661281 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.067990 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.067990 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.177684 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.177684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.189021 Printed all double excitations greater than 0.065353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5820 % Double Excitation Contribution : 10.4180 % ||T1||/||T2|| : 2.9324 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 | | 0.663256 | | 3 2 | 1 1 | 17 | | -0.663256 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.066334 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.066334 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.177385 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.177385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.189296 Printed all double excitations greater than 0.064554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2976 % Double Excitation Contribution : 7.7024 % ||T1||/||T2|| : 3.4616 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 | | -0.664567 | | 7 6 | 1 1 | 55 | | -0.664567 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.144692 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.144692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192143 Printed all double excitations greater than 0.055506 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7998028346 21.7637422246 2 0.8116599036 22.0863894855 3 0.8791918023 23.9240259262 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.521254715973896 @@ 4 2 -198.509397646949481 @@ 4 3 -198.441865748295498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9206 % Double Excitation Contribution (+/-): 1.6802 % / 2.3992 % ||T1||/||T2|| : 4.8491 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 | | 0.690629 | | 3 2 | 1 1 | 17 | | 0.690629 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.079479 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.079479 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.087054 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.087054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2597 % Double Excitation Contribution (+/-): 1.9586 % / 2.7816 % ||T1||/||T2|| : 4.4828 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 | | 0.684089 | | 3 2 | 1 1 | 17 | | -0.684089 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.083700 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.083700 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.091419 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.091419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2849 % Double Excitation Contribution (+/-): 1.5302 % / 2.1849 % ||T1||/||T2|| : 5.0909 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 | | 0.690892 | | 7 6 | 1 1 | 55 | | 0.690892 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.071810 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.078045 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.071810 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.078045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038549 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4490459718 12.2191624667 2 0.7671623549 20.8755495896 3 0.8099502683 22.0398679421 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.872011578773254 @@ 5 2 -198.553895195717075 @@ 5 3 -198.511107282264305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3386 % Double Excitation Contribution : 3.6614 % ||T1||/||T2|| : 5.1295 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 | | 0.224623 | | 3 7 | 1 1 | 129 | | 0.224623 | | 5 1 | 1 2 | 29 | | 0.910050 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.040632 | | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.044348 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.058417 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.056714 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.045496 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.045496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0577 % Double Excitation Contribution : 8.9423 % ||T1||/||T2|| : 3.1911 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 | | -0.673023 | | 3 7 | 1 1 | 129 | | 0.673022 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.157603 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.157602 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.074145 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.074145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0452 % Double Excitation Contribution : 10.9548 % ||T1||/||T2|| : 2.8510 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 | | 0.582471 | | 3 7 | 1 1 | 129 | | 0.582469 | | 5 1 | 1 2 | 29 | | -0.200177 | | 5 1 | 2 2 | 30 | | -0.282000 | | 6 2 | 1 1 | 57 | | -0.198968 | | 7 3 | 1 1 | 72 | | -0.198969 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.166194 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.166194 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.083254 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.083254 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068861 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188728 Printed all double excitations greater than 0.066196 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0842727418 2.2931779553 2 0.7378317504 20.0774232426 3 0.7563526626 20.5814029006 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.236784808788485 @@ 5 2 -198.583225800173295 @@ 5 3 -198.564704887966570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5156 % Double Excitation Contribution (+/-): 0.1166 % / 0.3678 % ||T1||/||T2|| : 14.3330 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 | | 0.987037 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.017598 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.017242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9397 % Double Excitation Contribution (+/-): 1.3482 % / 1.7121 % ||T1||/||T2|| : 5.6282 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 | | 0.684419 | | 3 7 | 1 1 | 129 | | 0.684480 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.074760 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.074765 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.066990 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.066995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4392 % Double Excitation Contribution (+/-): 1.4555 % / 2.1053 % ||T1||/||T2|| : 5.2042 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 | | -0.692254 | | 3 7 | 1 1 | 129 | | 0.692247 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.078325 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.078327 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.072092 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.072090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037740 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284714916 3.4958871190 2 0.6670265303 18.1507151934 3 0.7838018806 21.3283341177 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.192586058939952 @@ 6 2 -198.654031020307855 @@ 6 3 -198.537255669972808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7456 % Double Excitation Contribution : 9.2544 % ||T1||/||T2|| : 3.1314 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 | | 0.947380 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.251015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.190521 Printed all double excitations greater than 0.060842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5334 % Double Excitation Contribution : 9.4666 % ||T1||/||T2|| : 3.0925 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 | | 0.941648 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.087850 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.222096 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.064158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190298 Printed all double excitations greater than 0.061536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8738 % Double Excitation Contribution : 10.1262 % ||T1||/||T2|| : 2.9792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 32 | | 0.932983 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.232679 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.071476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.189604 Printed all double excitations greater than 0.063643 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** 3 8.72557041D-01 8.72693278D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10390326 2 0.65690127 3 0.87255704 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00872693 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1038127091 2.8248875123 2 0.6559093402 17.8482010630 3 0.7739929410 21.0614192924 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.217244841512269 @@ 6 2 -198.665148210382881 @@ 6 3 -198.547064609615262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8372 % Double Excitation Contribution (+/-): 0.3333 % / 1.8295 % ||T1||/||T2|| : 6.7258 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 | | 0.981871 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.104832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2541 % Double Excitation Contribution (+/-): 1.5270 % / 2.2189 % ||T1||/||T2|| : 5.0691 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 | | 0.971925 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.109555 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.100865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5574 % Double Excitation Contribution (+/-): 1.7835 % / 2.6591 % ||T1||/||T2|| : 4.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 32 | | 0.969398 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.112389 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.120388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284714916 3.4958871190 2 0.6670265303 18.1507151934 3 0.7838018806 21.3283341177 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.192586058939952 @@ 7 2 -198.654031020307826 @@ 7 3 -198.537255669972808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7456 % Double Excitation Contribution : 9.2544 % ||T1||/||T2|| : 3.1314 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 | | 0.947380 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.251015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.190521 Printed all double excitations greater than 0.060842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5334 % Double Excitation Contribution : 9.4666 % ||T1||/||T2|| : 3.0925 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 | | 0.941648 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.087850 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.222096 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.064158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190298 Printed all double excitations greater than 0.061536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8738 % Double Excitation Contribution : 10.1262 % ||T1||/||T2|| : 2.9792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 40 | | 0.932983 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.232679 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.071476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.189604 Printed all double excitations greater than 0.063643 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** 3 8.72557041D-01 8.72693278D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10390326 2 0.65690127 3 0.87255704 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00872693 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1038127125 2.8248876066 2 0.6559093434 17.8482011501 3 0.7739928546 21.0614169434 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.217244838044735 @@ 7 2 -198.665148207182483 @@ 7 3 -198.547064695939184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8372 % Double Excitation Contribution (+/-): 0.3333 % / 1.8295 % ||T1||/||T2|| : 6.7258 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 | | 0.981871 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.104832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2541 % Double Excitation Contribution (+/-): 1.5270 % / 2.2189 % ||T1||/||T2|| : 5.0691 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 | | 0.971925 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.109555 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.100865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5573 % Double Excitation Contribution (+/-): 1.7835 % / 2.6591 % ||T1||/||T2|| : 4.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 40 | | 0.969398 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.112389 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.120388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7671622035 20.8755454700 2 0.7684055302 20.9093781117 3 0.9342300467 25.4216927414 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.553895347106760 @@ 8 2 -198.552652020364718 @@ 8 3 -198.386827503871842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0576 % Double Excitation Contribution : 8.9424 % ||T1||/||T2|| : 3.1910 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 | | 0.673223 | | 3 6 | 1 1 | 55 | | 0.672821 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.157555 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.157650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2072 % Double Excitation Contribution : 8.7928 % ||T1||/||T2|| : 3.2207 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 | | -0.673434 | | 3 6 | 1 1 | 55 | | 0.673562 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.157718 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.157687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6573 % Double Excitation Contribution : 9.3427 % ||T1||/||T2|| : 3.1151 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 | | -0.667763 | | 7 2 | 1 1 | 17 | | -0.668220 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.167129 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.167010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7563518311 20.5813802744 2 0.7685364980 20.9129419261 3 0.9238089135 25.1381192823 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.564705719462268 @@ 8 2 -198.552521052591544 @@ 8 3 -198.397248637062404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4393 % Double Excitation Contribution (+/-): 1.4555 % / 2.1053 % ||T1||/||T2|| : 5.2042 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 | | 0.692260 | | 3 6 | 1 1 | 55 | | 0.692241 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.078323 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.078326 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.072089 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.072091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0819 % Double Excitation Contribution (+/-): 1.5994 % / 2.3187 % ||T1||/||T2|| : 4.9520 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 | | 0.691319 | | 3 6 | 1 1 | 55 | | -0.691293 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.080922 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.080924 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.074571 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.074573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7445 % Double Excitation Contribution (+/-): 1.7593 % / 2.4961 % ||T1||/||T2|| : 4.7433 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 | | 0.689410 | | 7 2 | 1 1 | 17 | | 0.689409 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.079303 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.086909 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.079303 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.086909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041258 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 : -199.3210575505786721 Iter. 1: Coupled cluster CCSD energy : -199.2776547881072418 Iter. 2: Coupled cluster CCSD energy : -199.2907314650834110 Iter. 3: Coupled cluster CCSD energy : -199.3011860274411617 Iter. 4: Coupled cluster CCSD energy : -199.3022753217392449 Iter. 5: Coupled cluster CCSD energy : -199.3025081135824337 Iter. 6: Coupled cluster CCSD energy : -199.3025675086223316 Iter. 7: Coupled cluster CCSD energy : -199.3025585097652197 Iter. 8: Coupled cluster CCSD energy : -199.3025315805151081 Iter. 9: Coupled cluster CCSD energy : -199.3025256895602979 Iter. 10: Coupled cluster CCSD energy : -199.3025245297195340 Iter. 11: Coupled cluster CCSD energy : -199.3025232580752686 Iter. 12: Coupled cluster CCSD energy : -199.3025236452270406 Iter. 13: Coupled cluster CCSD energy : -199.3025234084586543 Iter. 14: Coupled cluster CCSD energy : -199.3025235071211796 Iter. 15: Coupled cluster CCSD energy : -199.3025235091709249 CCSD energy converged to within 0.10D-07 is -199.302523509171 Final 2-norm of the CC vector function: 3.90770292D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3210575506 Total CCSD energy: -199.3025235092 +--------------------------------------------+ ! 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 0.2715301313 7.3887107269 2 0.2738462402 7.4517352553 3 0.6248390771 17.0027361953 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.030993377890070 @@ 1 2 -199.028677269015049 @@ 1 3 -198.677684432111761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1074 % Double Excitation Contribution : 99.8926 % ||T1||/||T2|| : 0.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.015370 | | 3 3 | 1 1 | 70 | | 0.015370 | | 6 6 | 1 1 | 113 | | 0.014833 | | 7 7 | 1 1 | 128 | | -0.014833 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.546594 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546596 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.421962 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.421964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.006556 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1323 % Double Excitation Contribution : 99.8677 % ||T1||/||T2|| : 0.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.015406 | | 3 3 | 1 1 | 70 | | 0.015406 | | 5 5 | 1 1 | 85 | | 0.014698 | | 6 6 | 1 1 | 113 | | -0.015164 | | 7 7 | 1 1 | 128 | | -0.015164 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.541036 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.541036 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.428744 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.428744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.007276 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9481 % Double Excitation Contribution : 85.0519 % ||T1||/||T2|| : 0.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.182996 | | 1 1 | 4 2 | 31 | | 0.127354 | | 5 5 | 1 1 | 85 | | 0.287995 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.856523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.077326 Printed all double excitations greater than 0.184447 -------------------------- 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 0.7932912502 21.5865529993 2 0.8074095033 21.9707302101 3 0.8315428976 22.6274332726 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.509232258982763 @@ 1 2 -198.495114005831311 @@ 1 3 -198.470980611609832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7643 % Double Excitation Contribution (+/-): 0.3289 % / 1.9068 % ||T1||/||T2|| : 6.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.507203 | | 3 3 | 1 1 | 70 | | 0.507203 | | 5 5 | 1 1 | 85 | | 0.526893 | | 6 6 | 1 1 | 113 | | 0.261157 | | 7 7 | 1 1 | 128 | | 0.261157 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033826 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.033826 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.062150 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052588 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6436 % Double Excitation Contribution (+/-): 0.3428 % / 2.0136 % ||T1||/||T2|| : 6.4372 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 | | 0.577928 | | 2 2 | 1 1 | 55 | | 0.360953 | | 3 3 | 1 1 | 70 | | 0.360953 | | 5 5 | 1 1 | 85 | | -0.543518 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.079468 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.055458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8619 % Double Excitation Contribution (+/-): 0.3367 % / 1.8014 % ||T1||/||T2|| : 6.7653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.647543 | | 3 3 | 1 1 | 70 | | -0.647543 | | 6 6 | 1 1 | 113 | | 0.257577 | | 7 7 | 1 1 | 128 | | -0.257577 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.029704 | | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.038683 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.029704 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.038683 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.063438 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.063438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029245 ******************************************************************************* -------------------------- 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 0.0665778836 1.8116763693 2 0.6290452204 17.1171911774 3 0.7595258576 20.6677499279 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.235945625615443 @@ 2 2 -198.673478288783258 @@ 2 3 -198.542997651593708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2136 % Double Excitation Contribution : 13.7864 % ||T1||/||T2|| : 2.5007 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 | | 0.922528 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.336893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.185703 Printed all double excitations greater than 0.074260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3518 % Double Excitation Contribution : 86.6482 % ||T1||/||T2|| : 0.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.122200 | | 5 6 | 1 1 | 81 | | 0.320683 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.887111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.073080 Printed all double excitations greater than 0.186170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4810 % Double Excitation Contribution : 6.5190 % ||T1||/||T2|| : 3.7868 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 | | 0.817294 | | 5 6 | 2 1 | 82 | | 0.510057 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.075530 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.138337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193371 Printed all double excitations greater than 0.051065 ******************************************************************************* -------------------------- 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 0.0382719002 1.0414313800 2 0.5590220057 15.2117625777 3 0.7266434587 19.7729743384 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.264251609001008 @@ 2 2 -198.743501503516740 @@ 2 3 -198.575880050468925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1327 % Double Excitation Contribution (+/-): 0.1579 % / 2.7094 % ||T1||/||T2|| : 5.8203 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 | | 0.976931 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.141660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3807 % Double Excitation Contribution (+/-): 2.8767 % / 69.7426 % ||T1||/||T2|| : 0.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.212605 | | 1 2 | 4 1 | 34 | | -0.123270 | | 5 6 | 1 1 | 81 | | 0.434372 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.798753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.104653 Printed all double excitations greater than 0.170434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7747 % Double Excitation Contribution (+/-): 0.3319 % / 1.8934 % ||T1||/||T2|| : 6.6286 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 | | 0.804665 | | 5 6 | 2 1 | 82 | | 0.560217 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.032001 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.057548 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.030259 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.039083 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.063956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029835 ******************************************************************************* -------------------------- 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 0.0665778836 1.8116763693 2 0.6290452204 17.1171911774 3 0.7595258576 20.6677499279 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.235945625615443 @@ 3 2 -198.673478288783258 @@ 3 3 -198.542997651593708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2136 % Double Excitation Contribution : 13.7864 % ||T1||/||T2|| : 2.5007 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 | | 0.922528 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.336893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.185703 Printed all double excitations greater than 0.074260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3518 % Double Excitation Contribution : 86.6482 % ||T1||/||T2|| : 0.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.122200 | | 5 7 | 1 1 | 89 | | 0.320683 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.887111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.073080 Printed all double excitations greater than 0.186170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4810 % Double Excitation Contribution : 6.5190 % ||T1||/||T2|| : 3.7868 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 | | 0.817294 | | 5 7 | 2 1 | 90 | | 0.510057 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.075530 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.138337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193371 Printed all double excitations greater than 0.051065 ******************************************************************************* -------------------------- 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 0.0382719002 1.0414313800 2 0.5590220057 15.2117625777 3 0.7266434587 19.7729743384 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.264251609001008 @@ 3 2 -198.743501503516740 @@ 3 3 -198.575880050468925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1327 % Double Excitation Contribution (+/-): 0.1579 % / 2.7094 % ||T1||/||T2|| : 5.8203 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 | | 0.976931 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.141660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3807 % Double Excitation Contribution (+/-): 2.8767 % / 69.7426 % ||T1||/||T2|| : 0.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.212605 | | 1 3 | 4 1 | 42 | | -0.123270 | | 5 7 | 1 1 | 89 | | 0.434372 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.798753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.104653 Printed all double excitations greater than 0.170434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7747 % Double Excitation Contribution (+/-): 0.3319 % / 1.8934 % ||T1||/||T2|| : 6.6286 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 | | 0.804665 | | 5 7 | 2 1 | 90 | | 0.560217 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.032001 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.057548 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.030259 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.039083 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.063956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029835 ******************************************************************************* -------------------------- 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 0.2715294335 7.3886917390 2 0.7567180499 20.5913455936 3 0.8540032461 23.2386104455 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.030994075681633 @@ 4 2 -198.545805459302727 @@ 4 3 -198.448520263096157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0550 % Double Excitation Contribution : 99.9450 % ||T1||/||T2|| : 0.0234 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 | | -0.010993 | | 3 2 | 1 1 | 17 | | -0.010993 | | 6 7 | 1 1 | 70 | | 0.010605 | | 7 6 | 1 1 | 55 | | 0.010605 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.781936 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.603586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.004688 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2220 % Double Excitation Contribution : 98.7780 % ||T1||/||T2|| : 0.1112 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 | | -0.067307 | | 3 2 | 1 1 | 17 | | -0.067307 | | 6 7 | 1 1 | 70 | | -0.037593 | | 7 6 | 1 1 | 55 | | -0.037593 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.574139 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.752265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.022109 Printed all double excitations greater than 0.198774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7856 % Double Excitation Contribution : 7.2144 % ||T1||/||T2|| : 3.5863 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 | | 0.649338 | | 3 2 | 1 1 | 17 | | -0.649338 | | 6 7 | 1 1 | 70 | | 0.199897 | | 7 6 | 1 1 | 55 | | -0.199897 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.070103 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.070103 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.130942 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.130942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 ******************************************************************************* -------------------------- 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 0.2682640919 7.2998372743 2 0.6747942176 18.3620847178 3 0.8315402819 22.6273620958 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.034259417276672 @@ 4 2 -198.627729291571001 @@ 4 3 -198.470983227308068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2095 % Double Excitation Contribution (+/-): 0.0742 % / 99.7163 % ||T1||/||T2|| : 0.0458 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 | | -0.020478 | | 3 2 | 1 1 | 17 | | 0.020478 | | 6 7 | 1 1 | 70 | | 0.021497 | | 7 6 | 1 1 | 55 | | -0.021497 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.798279 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.579538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.009155 Printed all double excitations greater than 0.199790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8394 % Double Excitation Contribution (+/-): 0.1005 % / 98.0601 % ||T1||/||T2|| : 0.1369 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 | | -0.080602 | | 3 2 | 1 1 | 17 | | 0.080602 | | 6 7 | 1 1 | 70 | | -0.046915 | | 7 6 | 1 1 | 55 | | 0.046915 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.548405 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.767721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.027125 Printed all double excitations greater than 0.198152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.3368 % / 1.8016 % ||T1||/||T2|| : 6.7648 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 | | 0.647545 | | 3 2 | 1 1 | 17 | | 0.647545 | | 6 7 | 1 1 | 70 | | 0.257568 | | 7 6 | 1 1 | 55 | | 0.257568 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.029727 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.038711 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.029727 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.038711 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.063426 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.063426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 ******************************************************************************* -------------------------- 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 0.4475048586 12.1772266440 2 0.7479867639 20.3537552156 3 0.7861424381 21.3920239260 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.855018650541808 @@ 5 2 -198.554536745300794 @@ 5 3 -198.516381071105485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9998 % Double Excitation Contribution : 7.0002 % ||T1||/||T2|| : 3.6449 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 | | 0.214580 | | 3 7 | 1 1 | 129 | | 0.214580 | | 5 1 | 1 2 | 29 | | 0.893678 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.079750 | | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.071308 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.095820 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.104290 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.104290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192873 Printed all double excitations greater than 0.052916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4509 % Double Excitation Contribution : 97.5491 % ||T1||/||T2|| : 0.1585 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 | | 0.103962 | | 3 7 | 1 1 | 129 | | -0.103962 | | 6 2 | 1 1 | 57 | | 0.035164 | | 7 3 | 1 1 | 72 | | -0.035164 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.664274 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.664274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.031311 Printed all double excitations greater than 0.197534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1707 % Double Excitation Contribution : 91.8293 % ||T1||/||T2|| : 0.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.257208 | | 5 1 | 1 2 | 29 | | 0.103637 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.629899 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.629899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.057169 Printed all double excitations greater than 0.191655 ******************************************************************************* -------------------------- 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 0.0622260616 1.6932572704 2 0.2791618592 7.5963806068 3 0.2801658321 7.6237001008 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.240297447557680 @@ 5 2 -199.023361649994627 @@ 5 3 -199.022357677034563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5103 % Double Excitation Contribution (+/-): 0.1053 % / 0.3844 % ||T1||/||T2|| : 14.2554 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 | | 0.986919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003089 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008073 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007636 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009329 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008294 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004425 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005366 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005662 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007698 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.002838 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009553 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010562 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005160 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003425 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004180 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004180 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006528 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009422 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011156 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004925 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004874 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004920 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003223 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003735 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007698 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007159 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003151 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003506 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003735 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003686 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003197 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002884 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002922 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003287 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004146 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002922 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003287 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004146 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003780 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006446 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.002830 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004304 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002811 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003780 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006446 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.002830 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005162 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003136 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004224 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003082 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003128 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004049 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.002869 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003356 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005162 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003136 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004224 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003082 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003128 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004049 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.002869 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003356 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003463 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002929 | | 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.002998 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003496 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003848 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005345 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003717 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004923 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003792 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005042 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003421 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003448 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003153 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003983 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003812 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003758 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006670 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003848 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005345 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003717 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004923 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003792 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005042 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003421 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003448 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003153 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003983 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003758 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006670 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003812 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006720 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003347 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004323 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003445 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008070 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003909 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003210 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.002987 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003948 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003867 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006720 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003347 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004323 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003445 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008070 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003909 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003210 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.002987 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003948 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2465 % Double Excitation Contribution (+/-): 0.0718 % / 99.6816 % ||T1||/||T2|| : 0.0497 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 | | 0.027874 | | 3 7 | 1 1 | 129 | | -0.027874 | | 6 2 | 1 1 | 57 | | -0.017044 | | 7 3 | 1 1 | 72 | | 0.017044 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698003 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.009931 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3242 % Double Excitation Contribution (+/-): 0.0710 % / 99.6049 % ||T1||/||T2|| : 0.0570 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 | | -0.028064 | | 3 7 | 1 1 | 129 | | -0.028064 | | 5 1 | 1 2 | 29 | | -0.024884 | | 6 2 | 1 1 | 57 | | 0.017044 | | 7 3 | 1 1 | 72 | | 0.017044 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697696 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.011387 Printed all double excitations greater than 0.199676 ******************************************************************************* -------------------------- 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 0.1051038208 2.8600204485 2 0.5889909536 16.0272591333 3 0.7123510831 19.3840590141 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.197419688416517 @@ 6 2 -198.713532555617718 @@ 6 3 -198.590172426091726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7299 % Double Excitation Contribution : 19.2701 % ||T1||/||T2|| : 2.0468 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 | | 0.892955 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.408361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.179700 Printed all double excitations greater than 0.087795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1084 % Double Excitation Contribution : 80.8916 % ||T1||/||T2|| : 0.4860 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 | | -0.128463 | | 5 2 | 1 1 | 31 | | 0.400884 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.853408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.087426 Printed all double excitations greater than 0.179879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1313 % Double Excitation Contribution : 6.8687 % ||T1||/||T2|| : 3.6822 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 | | 0.942282 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.159951 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052416 ******************************************************************************* -------------------------- 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 0.0915214119 2.4904243013 2 0.5104168925 13.8891501681 3 0.6931642092 18.8619576164 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.211002097320659 @@ 6 2 -198.792106616706945 @@ 6 3 -198.609359299998346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9585 % Double Excitation Contribution (+/-): 0.1288 % / 3.9127 % ||T1||/||T2|| : 4.8727 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 | | 0.971554 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.179566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7186 % Double Excitation Contribution (+/-): 1.9692 % / 60.3123 % ||T1||/||T2|| : 0.7782 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 | | -0.217717 | | 1 6 | 4 1 | 85 | | -0.125470 | | 5 2 | 1 1 | 31 | | 0.541002 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.738993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.122831 Printed all double excitations greater than 0.157837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8232 % Double Excitation Contribution (+/-): 0.4447 % / 1.7321 % ||T1||/||T2|| : 6.7037 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 | | 0.948122 | | 5 2 | 2 1 | 32 | | 0.248698 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.078018 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045735 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.041913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029508 ******************************************************************************* -------------------------- 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 0.1051038208 2.8600204485 2 0.5889909536 16.0272591333 3 0.7123510831 19.3840590141 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.197419688416517 @@ 7 2 -198.713532555617718 @@ 7 3 -198.590172426091726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7299 % Double Excitation Contribution : 19.2701 % ||T1||/||T2|| : 2.0468 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 | | 0.892955 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.408361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.179700 Printed all double excitations greater than 0.087795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1084 % Double Excitation Contribution : 80.8916 % ||T1||/||T2|| : 0.4860 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 | | -0.128463 | | 5 3 | 1 1 | 39 | | 0.400884 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.853408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.087426 Printed all double excitations greater than 0.179879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1313 % Double Excitation Contribution : 6.8687 % ||T1||/||T2|| : 3.6822 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 | | 0.942282 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.159951 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052416 ******************************************************************************* -------------------------- 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 0.0915214119 2.4904243014 2 0.5104168925 13.8891501683 3 0.6931642092 18.8619576167 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.211002097317134 @@ 7 2 -198.792106616699243 @@ 7 3 -198.609359299988483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9585 % Double Excitation Contribution (+/-): 0.1288 % / 3.9127 % ||T1||/||T2|| : 4.8727 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 | | 0.971554 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.179566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7186 % Double Excitation Contribution (+/-): 1.9692 % / 60.3123 % ||T1||/||T2|| : 0.7782 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 | | -0.217717 | | 1 7 | 4 1 | 93 | | -0.125470 | | 5 3 | 1 1 | 39 | | 0.541002 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.738993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.122831 Printed all double excitations greater than 0.157837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8232 % Double Excitation Contribution (+/-): 0.4447 % / 1.7321 % ||T1||/||T2|| : 6.7037 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 | | 0.948122 | | 5 3 | 2 1 | 40 | | 0.248698 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.078018 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045735 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.041913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029508 ******************************************************************************* -------------------------- 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 0.2776699196 7.5557828667 2 0.7479867211 20.3537540530 3 0.8084211545 21.9982586396 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.024853589537059 @@ 8 2 -198.554536788027093 @@ 8 3 -198.494102354634123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0620 % Double Excitation Contribution : 99.9380 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.013952 | | 3 6 | 1 1 | 55 | | -0.013952 | | 6 3 | 1 1 | 32 | | -0.008628 | | 7 2 | 1 1 | 17 | | 0.008628 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698859 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004982 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4512 % Double Excitation Contribution : 97.5488 % ||T1||/||T2|| : 0.1585 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 | | 0.103968 | | 3 6 | 1 1 | 55 | | 0.103968 | | 6 3 | 1 1 | 32 | | 0.035166 | | 7 2 | 1 1 | 17 | | 0.035166 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.664273 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.664273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.031312 Printed all double excitations greater than 0.197534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9011 % Double Excitation Contribution : 7.0989 % ||T1||/||T2|| : 3.6176 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 | | 0.672449 | | 3 6 | 1 1 | 55 | | 0.672449 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121187 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.121187 | | 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.055574 | | 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.055574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192770 Printed all double excitations greater than 0.053287 ******************************************************************************* -------------------------- 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 0.2791619702 7.5963836285 2 0.6641050234 18.0712169467 3 0.7908832659 21.5210284126 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.023361538950553 @@ 8 2 -198.638418485798951 @@ 8 3 -198.511640243309671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2465 % Double Excitation Contribution (+/-): 0.0718 % / 99.6817 % ||T1||/||T2|| : 0.0497 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 | | -0.027873 | | 3 6 | 1 1 | 55 | | -0.027873 | | 6 3 | 1 1 | 32 | | 0.017043 | | 7 2 | 1 1 | 17 | | 0.017043 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698002 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.009931 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1678 % Double Excitation Contribution (+/-): 0.1031 % / 97.7291 % ||T1||/||T2|| : 0.1489 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 | | -0.091519 | | 3 6 | 1 1 | 55 | | 0.091519 | | 6 3 | 1 1 | 32 | | -0.044084 | | 7 2 | 1 1 | 17 | | 0.044084 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.665424 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.665424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.029447 Printed all double excitations greater than 0.197820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0364 % Double Excitation Contribution (+/-): 0.4041 % / 1.5595 % ||T1||/||T2|| : 7.0659 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 | | 0.682298 | | 3 6 | 1 1 | 55 | | 0.682298 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.059827 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.059827 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033919 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.028041 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.033919 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.028041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028026 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 : -199.3025235091709249 Iter. 1: Coupled cluster CC3 energy : -199.3353346051392521 Iter. 2: Coupled cluster CC3 energy : -199.3312849049705449 Iter. 3: Coupled cluster CC3 energy : -199.3356662253170555 Iter. 4: Coupled cluster CC3 energy : -199.3361673096491984 Iter. 5: Coupled cluster CC3 energy : -199.3361139742522710 Iter. 6: Coupled cluster CC3 energy : -199.3361628705265218 Iter. 7: Coupled cluster CC3 energy : -199.3361483068423183 Iter. 8: Coupled cluster CC3 energy : -199.3361395481425120 Iter. 9: Coupled cluster CC3 energy : -199.3361453250817874 Iter. 10: Coupled cluster CC3 energy : -199.3361431527014531 Iter. 11: Coupled cluster CC3 energy : -199.3361456709345134 Iter. 12: Coupled cluster CC3 energy : -199.3361457663765748 Iter. 13: Coupled cluster CC3 energy : -199.3361462428837285 Iter. 14: Coupled cluster CC3 energy : -199.3361454565637985 Iter. 15: Coupled cluster CC3 energy : -199.3361456358684052 Iter. 16: Coupled cluster CC3 energy : -199.3361457696545926 Iter. 17: Coupled cluster CC3 energy : -199.3361458359120206 Iter. 18: Coupled cluster CC3 energy : -199.3361458324272064 CC3 energy converged to within 0.10D-07 is -199.336145832427 Final 2-norm of the CC vector function: 1.16940027D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3025235092 Total CC3 energy: -199.3361458324 +--------------------------------------------+ ! 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= 0.624839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1258222916 3.4237987181 2 0.1298920492 3.5345424579 3 0.4973950344 13.5348073847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.210323540856052 @@ 1 2 -199.206253783179335 @@ 1 3 -198.838750798044003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0561 % Double Excitation Contribution : 99.9439 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.009942 | | 3 3 | 1 1 | 70 | | 0.009942 | | 6 6 | 1 1 | 113 | | 0.010542 | | 6 6 | 5 1 | 117 | | -0.004894 | | 7 7 | 1 1 | 128 | | -0.010542 | | 7 7 | 5 1 | 132 | | 0.004894 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.561957 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.561957 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.401405 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.401405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.004737 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0724 % Double Excitation Contribution : 99.9276 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010198 | | 3 3 | 1 1 | 70 | | 0.010198 | | 5 5 | 1 1 | 85 | | 0.011471 | | 6 6 | 1 1 | 113 | | -0.010803 | | 7 7 | 1 1 | 128 | | -0.010803 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.548690 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.548690 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.418886 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.418886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.005382 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3981 % Double Excitation Contribution : 92.6019 % ||T1||/||T2|| : 0.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.122144 | | 1 1 | 4 2 | 31 | | 0.097881 | | 5 5 | 1 1 | 85 | | 0.205125 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192745 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192745 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.780439 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.282799 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.282799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.054399 Printed all double excitations greater than 0.192460 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129527 3.524616 2 0.133495 3.632591 3 0.502512 13.674044 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129383 3.520683 2 0.133357 3.628823 3 0.502315 13.668678 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129388 3.520831 2 0.133362 3.628968 3 0.502321 13.668850 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.833824806863618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0575 % Double Excitation Contribution : 99.9425 % ||T1||/||T2|| : 0.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010118 | | 3 3 | 1 1 | 70 | | 0.010118 | | 6 6 | 1 1 | 113 | | 0.010688 | | 6 6 | 5 1 | 117 | | -0.004891 | | 7 7 | 1 1 | 128 | | -0.010688 | | 7 7 | 5 1 | 132 | | 0.004891 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.560860 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.560860 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.402744 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.402744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.004794 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0738 % Double Excitation Contribution : 99.9262 % ||T1||/||T2|| : 0.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010376 | | 3 3 | 1 1 | 70 | | 0.010376 | | 5 5 | 1 1 | 85 | | 0.011481 | | 6 6 | 1 1 | 113 | | -0.010950 | | 7 7 | 1 1 | 128 | | -0.010950 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.548065 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.548065 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.419537 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.419537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.005435 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6175 % Double Excitation Contribution : 92.3825 % ||T1||/||T2|| : 0.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.124951 | | 1 1 | 4 2 | 31 | | 0.099499 | | 5 5 | 1 1 | 85 | | 0.207492 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.789217 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.272936 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.272936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.055200 Printed all double excitations greater than 0.192232 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= 0.133362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139012 3.782711 2 0.142759 3.884660 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= 0.142759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138785 3.776532 2 0.142537 3.878635 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= 0.142537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138790 3.776676 2 0.142542 3.878775 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.193603457030179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution : 99.9391 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010546 | | 3 3 | 1 1 | 70 | | 0.010546 | | 6 6 | 1 1 | 113 | | 0.011048 | | 7 7 | 1 1 | 128 | | -0.011048 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558366 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.558366 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.405753 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.405753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.004935 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0774 % Double Excitation Contribution : 99.9226 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010809 | | 3 3 | 1 1 | 70 | | 0.010809 | | 5 5 | 1 1 | 85 | | 0.011558 | | 6 6 | 1 1 | 113 | | -0.011283 | | 7 7 | 1 1 | 128 | | -0.011283 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546623 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546623 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.421031 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.421031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.005565 Printed all double excitations greater than 0.199923 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138879 3.779100 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.197266451653093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution : 99.9391 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010546 | | 3 3 | 1 1 | 70 | | 0.010546 | | 6 6 | 1 1 | 113 | | 0.011048 | | 7 7 | 1 1 | 128 | | -0.011048 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558366 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.558366 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.405753 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.405753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.004935 Printed all double excitations greater than 0.199939 -------------------------- 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= 0.831543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7833151029 21.3150882223 2 0.7922739843 21.5588717876 3 0.8052027318 21.9106809030 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.552830729532957 @@ 1 2 -198.543871848080727 @@ 1 3 -198.530943100588019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3027 % Double Excitation Contribution (+/-): 12.9308 % / 25.7666 % ||T1||/||T2|| : 1.2586 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 | | -0.174119 | | 2 2 | 1 1 | 55 | | 0.264965 | | 3 3 | 1 1 | 70 | | 0.264965 | | 5 5 | 1 1 | 85 | | 0.624101 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.245700 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.217299 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.245700 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.217299 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.238110 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.238110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.156592 Printed all double excitations greater than 0.124414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6280 % Double Excitation Contribution (+/-): 2.2384 % / 10.1337 % ||T1||/||T2|| : 2.6613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.536612 | | 3 3 | 1 1 | 70 | | 0.536612 | | 5 5 | 1 1 | 85 | | 0.361295 | | 6 6 | 1 1 | 113 | | 0.266884 | | 7 7 | 1 1 | 128 | | 0.266884 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.073581 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.093312 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.129091 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.073581 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.093312 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.129091 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.124819 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.124819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.187220 Printed all double excitations greater than 0.070348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3399 % Double Excitation Contribution (+/-): 1.1424 % / 4.5178 % ||T1||/||T2|| : 4.0826 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 | | 0.605625 | | 2 2 | 1 1 | 55 | | 0.309787 | | 3 3 | 1 1 | 70 | | 0.309787 | | 5 5 | 1 1 | 85 | | -0.563064 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.060062 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.060062 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.109538 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.072941 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.065452 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.065452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194257 Printed all double excitations greater than 0.047582 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= 0.805203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.783997 21.333650 2 0.792580 21.567200 3 0.805400 21.916047 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= 0.805400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.783993 21.333528 2 0.792579 21.567159 3 0.805399 21.916024 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.530746747215858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0558 % Double Excitation Contribution (+/-): 11.6636 % / 23.2806 % ||T1||/||T2|| : 1.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.178122 | | 2 2 | 1 1 | 55 | | 0.283322 | | 3 3 | 1 1 | 70 | | 0.283322 | | 5 5 | 1 1 | 85 | | 0.631975 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.232998 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.204246 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.232998 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.204246 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.224398 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.224398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.161314 Printed all double excitations greater than 0.118227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4141 % Double Excitation Contribution (+/-): 2.6009 % / 10.9850 % ||T1||/||T2|| : 2.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.539550 | | 3 3 | 1 1 | 70 | | 0.539550 | | 5 5 | 1 1 | 85 | | 0.335787 | | 6 6 | 1 1 | 113 | | 0.268136 | | 7 7 | 1 1 | 128 | | 0.268136 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.102041 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.137072 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.102041 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.137072 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.133318 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.133318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.185918 Printed all double excitations greater than 0.073718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1669 % Double Excitation Contribution (+/-): 1.1987 % / 4.6344 % ||T1||/||T2|| : 4.0179 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 | | 0.606401 | | 2 2 | 1 1 | 55 | | 0.306647 | | 3 3 | 1 1 | 70 | | 0.306647 | | 5 5 | 1 1 | 85 | | -0.564961 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.062448 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.062448 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.109720 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.072994 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.068233 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.068233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.194079 Printed all double excitations greater than 0.048304 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= 0.792579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784310 21.342148 2 0.792734 21.571394 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= 0.792734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784307 21.342068 2 0.792733 21.571369 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 -198.543412566062017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8374 % Double Excitation Contribution (+/-): 11.0541 % / 22.1085 % ||T1||/||T2|| : 1.4197 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 | | -0.179614 | | 2 2 | 1 1 | 55 | | 0.292198 | | 3 3 | 1 1 | 70 | | 0.292198 | | 5 5 | 1 1 | 85 | | 0.635122 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.226644 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.197807 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.226644 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.197807 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.217634 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.217634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.163508 Printed all double excitations greater than 0.115174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7517 % Double Excitation Contribution (+/-): 2.8049 % / 11.4434 % ||T1||/||T2|| : 2.4532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.540838 | | 3 3 | 1 1 | 70 | | 0.540838 | | 5 5 | 1 1 | 85 | | 0.322184 | | 6 6 | 1 1 | 113 | | 0.268587 | | 7 7 | 1 1 | 128 | | 0.268587 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.106643 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.141113 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.106643 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.141113 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.137673 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.137673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.185204 Printed all double excitations greater than 0.075494 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784507 21.347525 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784505 21.347469 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.551640768898636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0010 % Double Excitation Contribution (+/-): 10.6638 % / 21.3352 % ||T1||/||T2|| : 1.4578 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 | | -0.180794 | | 2 2 | 1 1 | 55 | | 0.297894 | | 3 3 | 1 1 | 70 | | 0.297894 | | 5 5 | 1 1 | 85 | | 0.637077 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.222473 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.193432 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.222473 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.193432 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.213053 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.213053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.164925 Printed all double excitations greater than 0.113135 ******************************************************************************* -------------------------- 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= 0.759526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0552477209 1.5033669594 2 0.4922523994 13.3948691689 3 0.7545123570 20.5313256386 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.280898111554563 @@ 2 2 -198.843893433007395 @@ 2 3 -198.581633475385274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7061 % Double Excitation Contribution : 22.2939 % ||T1||/||T2|| : 1.8670 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 | | 0.875820 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.442107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.176302 Printed all double excitations greater than 0.094433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0502 % Double Excitation Contribution : 81.9498 % ||T1||/||T2|| : 0.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.086475 | | 5 6 | 1 1 | 81 | | 0.405743 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.084971 Printed all double excitations greater than 0.181052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2971 % Double Excitation Contribution : 13.7029 % ||T1||/||T2|| : 2.5095 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 | | 0.824457 | | 5 6 | 2 1 | 82 | | 0.419515 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.168755 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.227605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.185792 Printed all double excitations greater than 0.074035 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.754512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055283 1.504340 2 0.492435 13.399845 3 0.754522 20.531584 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.581623995086289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7181 % Double Excitation Contribution : 22.2819 % ||T1||/||T2|| : 1.8676 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 | | 0.875889 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.441976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.176316 Printed all double excitations greater than 0.094407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0448 % Double Excitation Contribution : 81.9552 % ||T1||/||T2|| : 0.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.086511 | | 5 6 | 1 1 | 81 | | 0.405663 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.084958 Printed all double excitations greater than 0.181058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3132 % Double Excitation Contribution : 13.6868 % ||T1||/||T2|| : 2.5112 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 | | 0.824542 | | 5 6 | 2 1 | 82 | | 0.419539 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.168639 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.227417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.185810 Printed all double excitations greater than 0.073991 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= 0.492435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056992 1.550836 2 0.501283 13.640616 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= 0.501283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056937 1.549329 2 0.501008 13.633124 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= 0.501008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056938 1.549375 2 0.501017 13.633363 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.835128963541479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2791 % Double Excitation Contribution : 21.7209 % ||T1||/||T2|| : 1.8984 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 | | 0.879074 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.435839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.176951 Printed all double excitations greater than 0.093211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8071 % Double Excitation Contribution : 82.1929 % ||T1||/||T2|| : 0.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.088668 | | 5 6 | 1 1 | 81 | | 0.401849 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.084397 Printed all double excitations greater than 0.181321 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059452 1.617774 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059439 1.617429 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.276706391293260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0573 % Double Excitation Contribution : 20.9427 % ||T1||/||T2|| : 1.9429 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 | | 0.883471 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.427177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.177828 Printed all double excitations greater than 0.091526 ******************************************************************************* -------------------------- 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= 0.726643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0346330437 0.9424130580 2 0.4150335428 11.2936371922 3 0.7197191361 19.5845539358 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.301512788743366 @@ 2 2 -198.921112289663455 @@ 2 3 -198.616426696324368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1678 % Double Excitation Contribution (+/-): 0.1543 % / 4.6779 % ||T1||/||T2|| : 4.4379 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 | | 0.967099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.195920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4597 % Double Excitation Contribution (+/-): 2.7528 % / 62.7876 % ||T1||/||T2|| : 0.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.146147 | | 5 6 | 1 1 | 81 | | 0.547960 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117405 Printed all double excitations greater than 0.161914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3642 % Double Excitation Contribution (+/-): 0.3850 % / 4.2508 % ||T1||/||T2|| : 4.5356 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 | | 0.801132 | | 5 6 | 2 1 | 82 | | 0.543457 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.126263 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.072297 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.088546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043062 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034670 0.943410 2 0.415303 11.300976 3 0.719731 19.584879 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.616414768502153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1722 % Double Excitation Contribution (+/-): 0.1543 % / 4.6735 % ||T1||/||T2|| : 4.4400 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 | | 0.967122 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.195817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4530 % Double Excitation Contribution (+/-): 2.7533 % / 62.7937 % ||T1||/||T2|| : 0.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.146261 | | 5 6 | 1 1 | 81 | | 0.547849 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117393 Printed all double excitations greater than 0.161922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3676 % Double Excitation Contribution (+/-): 0.3846 % / 4.2478 % ||T1||/||T2|| : 4.5373 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 | | 0.801173 | | 5 6 | 2 1 | 82 | | 0.543430 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.126221 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.072273 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.088497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043046 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= 0.415303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036132 0.983192 2 0.426063 11.593760 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= 0.426063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036085 0.981910 2 0.425716 11.584310 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= 0.425716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036085 0.981933 2 0.425726 11.584601 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.910419558273475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3370 % Double Excitation Contribution (+/-): 0.1539 % / 4.5091 % ||T1||/||T2|| : 4.5216 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 | | 0.967995 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.191915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1678 % Double Excitation Contribution (+/-): 2.7681 % / 63.0641 % ||T1||/||T2|| : 0.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.151055 | | 5 6 | 1 1 | 81 | | 0.543023 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.116906 Printed all double excitations greater than 0.162274 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037736 1.026848 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037735 1.026822 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.298410802269956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5066 % Double Excitation Contribution (+/-): 0.1536 % / 4.3399 % ||T1||/||T2|| : 4.6103 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 | | 0.968889 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.187806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042395 ******************************************************************************* -------------------------- 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= 0.759526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0552477209 1.5033669594 2 0.4922523994 13.3948691689 3 0.7545123570 20.5313256386 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.280898111554563 @@ 3 2 -198.843893433007366 @@ 3 3 -198.581633475385274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7061 % Double Excitation Contribution : 22.2939 % ||T1||/||T2|| : 1.8670 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 | | 0.875820 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.442107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.176302 Printed all double excitations greater than 0.094433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0502 % Double Excitation Contribution : 81.9498 % ||T1||/||T2|| : 0.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.086475 | | 5 7 | 1 1 | 89 | | 0.405743 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.084971 Printed all double excitations greater than 0.181052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2971 % Double Excitation Contribution : 13.7029 % ||T1||/||T2|| : 2.5095 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 | | 0.824457 | | 5 7 | 2 1 | 90 | | 0.419515 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.168755 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.227605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.185792 Printed all double excitations greater than 0.074035 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.754512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055283 1.504340 2 0.492435 13.399845 3 0.754522 20.531584 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.581623995086261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7181 % Double Excitation Contribution : 22.2819 % ||T1||/||T2|| : 1.8676 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 | | 0.875889 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.441976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.176316 Printed all double excitations greater than 0.094407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0448 % Double Excitation Contribution : 81.9552 % ||T1||/||T2|| : 0.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.086511 | | 5 7 | 1 1 | 89 | | 0.405663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.084958 Printed all double excitations greater than 0.181058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3132 % Double Excitation Contribution : 13.6868 % ||T1||/||T2|| : 2.5112 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 | | 0.824542 | | 5 7 | 2 1 | 90 | | 0.419539 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.168639 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.227417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.185810 Printed all double excitations greater than 0.073991 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= 0.492435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056992 1.550836 2 0.501283 13.640616 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= 0.501283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056937 1.549329 2 0.501008 13.633124 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= 0.501008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056938 1.549375 2 0.501017 13.633363 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.835128963541450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2791 % Double Excitation Contribution : 21.7209 % ||T1||/||T2|| : 1.8984 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 | | 0.879074 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.435839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.176951 Printed all double excitations greater than 0.093211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8071 % Double Excitation Contribution : 82.1929 % ||T1||/||T2|| : 0.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.088668 | | 5 7 | 1 1 | 89 | | 0.401849 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.084397 Printed all double excitations greater than 0.181321 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059452 1.617774 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059439 1.617429 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.276706391293231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0573 % Double Excitation Contribution : 20.9427 % ||T1||/||T2|| : 1.9429 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 | | 0.883471 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.427177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.177828 Printed all double excitations greater than 0.091526 ******************************************************************************* -------------------------- 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= 0.726643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0346330437 0.9424130580 2 0.4150335428 11.2936371922 3 0.7197191361 19.5845539358 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.301512788743366 @@ 3 2 -198.921112289663427 @@ 3 3 -198.616426696324368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1678 % Double Excitation Contribution (+/-): 0.1543 % / 4.6779 % ||T1||/||T2|| : 4.4379 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 | | 0.967099 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.195920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4597 % Double Excitation Contribution (+/-): 2.7528 % / 62.7876 % ||T1||/||T2|| : 0.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.146147 | | 5 7 | 1 1 | 89 | | 0.547960 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117405 Printed all double excitations greater than 0.161914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3642 % Double Excitation Contribution (+/-): 0.3850 % / 4.2508 % ||T1||/||T2|| : 4.5356 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 | | 0.801132 | | 5 7 | 2 1 | 90 | | 0.543457 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.126263 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.072297 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.088546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043062 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034670 0.943410 2 0.415303 11.300976 3 0.719731 19.584879 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.616414768502153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1722 % Double Excitation Contribution (+/-): 0.1543 % / 4.6735 % ||T1||/||T2|| : 4.4400 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 | | 0.967122 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.195817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4530 % Double Excitation Contribution (+/-): 2.7533 % / 62.7937 % ||T1||/||T2|| : 0.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.146261 | | 5 7 | 1 1 | 89 | | 0.547849 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117393 Printed all double excitations greater than 0.161922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3676 % Double Excitation Contribution (+/-): 0.3846 % / 4.2478 % ||T1||/||T2|| : 4.5373 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 | | 0.801173 | | 5 7 | 2 1 | 90 | | 0.543430 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.126221 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.072273 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.088497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043046 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= 0.415303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036132 0.983192 2 0.426063 11.593760 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= 0.426063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036085 0.981910 2 0.425716 11.584310 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= 0.425716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036085 0.981933 2 0.425726 11.584601 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.910419558273475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3370 % Double Excitation Contribution (+/-): 0.1539 % / 4.5091 % ||T1||/||T2|| : 4.5216 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 | | 0.967995 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.191915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1678 % Double Excitation Contribution (+/-): 2.7681 % / 63.0641 % ||T1||/||T2|| : 0.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.151055 | | 5 7 | 1 1 | 89 | | 0.543023 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.116906 Printed all double excitations greater than 0.162274 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037736 1.026848 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037735 1.026822 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.298410802269956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5066 % Double Excitation Contribution (+/-): 0.1536 % / 4.3399 % ||T1||/||T2|| : 4.6103 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 | | 0.968889 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.187806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042395 ******************************************************************************* -------------------------- 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 3 8.47868208D-01 3.78362111D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11854355 2 0.49063119 3 0.84786821 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00378362 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.854003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1185435511 3.2257341144 2 0.4906322392 13.3507823680 3 0.7994537168 21.7542422447 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.217602281334365 @@ 4 2 -198.845513593177571 @@ 4 3 -198.536692115671514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | | -0.006841 | | 3 2 | 1 1 | 17 | | -0.006841 | | 6 7 | 1 1 | 70 | | 0.007303 | | 6 7 | 5 1 | 74 | | -0.003503 | | 7 6 | 1 1 | 55 | | 0.007303 | | 7 6 | 5 1 | 59 | | -0.003503 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.807267 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.569623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003298 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0637 % Double Excitation Contribution : 99.9363 % ||T1||/||T2|| : 0.0252 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 | | -0.014047 | | 3 2 | 1 1 | 17 | | -0.014047 | | 6 7 | 1 1 | 70 | | -0.007913 | | 7 6 | 1 1 | 55 | | -0.007913 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.563253 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.798833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.005047 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1626 % Double Excitation Contribution : 99.8374 % ||T1||/||T2|| : 0.0404 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 | | -0.024646 | | 3 2 | 1 1 | 17 | | 0.024646 | | 6 7 | 1 1 | 70 | | -0.013418 | | 7 6 | 1 1 | 55 | | 0.013418 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.473786 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.473786 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.494383 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.494383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.008066 Printed all double excitations greater than 0.199837 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.799454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120356 3.275053 2 0.495633 13.486869 3 0.801475 21.809240 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120290 3.273252 2 0.495452 13.481937 3 0.801401 21.807237 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.534744590315512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 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 | | -0.006910 | | 3 2 | 1 1 | 17 | | -0.006910 | | 6 7 | 1 1 | 70 | | 0.007368 | | 6 7 | 5 1 | 74 | | -0.003502 | | 7 6 | 1 1 | 55 | | 0.007368 | | 7 6 | 5 1 | 59 | | -0.003502 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.806386 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.570793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003322 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0669 % Double Excitation Contribution : 99.9331 % ||T1||/||T2|| : 0.0259 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 | | -0.014429 | | 3 2 | 1 1 | 17 | | -0.014429 | | 6 7 | 1 1 | 70 | | -0.008177 | | 7 6 | 1 1 | 55 | | -0.008177 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.563999 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.797626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.005172 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1784 % Double Excitation Contribution : 99.8216 % ||T1||/||T2|| : 0.0423 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 | | -0.025915 | | 3 2 | 1 1 | 17 | | 0.025915 | | 6 7 | 1 1 | 70 | | -0.013930 | | 7 6 | 1 1 | 55 | | 0.013930 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.474111 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.474111 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.493896 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.493896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.008447 Printed all double excitations greater than 0.199822 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= 0.495452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129580 3.526064 2 0.519679 14.141185 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= 0.519679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128894 3.507391 2 0.517966 14.094566 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= 0.517966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128943 3.508718 2 0.518088 14.097891 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= 0.518088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128940 3.508623 2 0.518079 14.097652 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.818066625748770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0293 % Double Excitation Contribution : 99.9707 % ||T1||/||T2|| : 0.0171 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 | | -0.007221 | | 3 2 | 1 1 | 17 | | -0.007221 | | 6 7 | 1 1 | 70 | | 0.007624 | | 6 7 | 5 1 | 74 | | -0.003499 | | 7 6 | 1 1 | 55 | | 0.007624 | | 7 6 | 5 1 | 59 | | -0.003499 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.802515 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.575869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.003422 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0837 % Double Excitation Contribution : 99.9163 % ||T1||/||T2|| : 0.0289 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 | | -0.016301 | | 3 2 | 1 1 | 17 | | -0.016301 | | 6 7 | 1 1 | 70 | | -0.009447 | | 7 6 | 1 1 | 55 | | -0.009447 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.567091 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.792217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.005788 Printed all double excitations greater than 0.199916 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139118 3.785584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138872 3.778899 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138878 3.779061 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.197267888479615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||T1||/||T2|| : 0.0177 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 | | -0.007546 | | 3 2 | 1 1 | 17 | | -0.007546 | | 6 7 | 1 1 | 70 | | 0.007905 | | 7 6 | 1 1 | 55 | | 0.007905 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.798869 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.580580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.003531 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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= 0.831540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1130077964 3.0750985654 2 0.4062592103 11.0548754604 3 0.7864339658 21.3999567983 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.223138036068178 @@ 4 2 -198.929886622123973 @@ 4 3 -198.549711866657276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1044 % Double Excitation Contribution (+/-): 0.0749 % / 99.8207 % ||T1||/||T2|| : 0.0323 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 | | -0.012633 | | 3 2 | 1 1 | 17 | | 0.012632 | | 6 7 | 1 1 | 70 | | 0.014779 | | 6 7 | 5 1 | 74 | | -0.007245 | | 7 6 | 1 1 | 55 | | -0.014779 | | 7 6 | 5 1 | 59 | | 0.007245 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.840979 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.516777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.006461 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1834 % Double Excitation Contribution (+/-): 0.0887 % / 99.7278 % ||T1||/||T2|| : 0.0429 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 | | -0.024156 | | 3 2 | 1 1 | 17 | | 0.024155 | | 6 7 | 1 1 | 70 | | -0.011238 | | 7 6 | 1 1 | 55 | | 0.011239 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.510365 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.833514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.008565 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0359 % Double Excitation Contribution (+/-): 31.9014 % / 68.0627 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 38 | | 0.004627 | | 3 2 | 7 1 | 23 | | 0.004627 | | 6 7 | 1 1 | 70 | | -0.010860 | | 7 6 | 1 1 | 55 | | -0.010897 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.389326 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381812 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.389312 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.382622 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403318 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.402466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003789 Printed all double excitations greater than 0.199964 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.786434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114598 3.118378 2 0.410465 11.169331 3 0.788114 21.445675 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114540 3.116792 2 0.410312 11.165148 3 0.788052 21.443995 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.548093476498423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1056 % Double Excitation Contribution (+/-): 0.0747 % / 99.8197 % ||T1||/||T2|| : 0.0325 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 | | -0.012742 | | 3 2 | 1 1 | 17 | | 0.012742 | | 6 7 | 1 1 | 70 | | 0.014887 | | 6 7 | 5 1 | 74 | | -0.007240 | | 7 6 | 1 1 | 55 | | -0.014887 | | 7 6 | 5 1 | 59 | | 0.007240 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.839704 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.518761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.006499 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1905 % Double Excitation Contribution (+/-): 0.0888 % / 99.7207 % ||T1||/||T2|| : 0.0437 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 | | -0.024656 | | 3 2 | 1 1 | 17 | | 0.024656 | | 6 7 | 1 1 | 70 | | -0.011608 | | 7 6 | 1 1 | 55 | | 0.011608 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.511990 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.831957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.008729 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0374 % Double Excitation Contribution (+/-): 31.8196 % / 68.1430 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 38 | | 0.004631 | | 3 2 | 7 1 | 23 | | 0.004631 | | 6 7 | 1 1 | 70 | | -0.011163 | | 7 6 | 1 1 | 55 | | -0.011198 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.388787 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382153 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.388767 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383087 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403498 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.402497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003867 Printed all double excitations greater than 0.199963 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= 0.410312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126409 3.439772 2 0.440088 11.975397 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= 0.440088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125556 3.416555 2 0.438039 11.919658 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= 0.438039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125615 3.418159 2 0.438181 11.923524 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= 0.438181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125611 3.418048 2 0.438172 11.923255 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.897974265295545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1137 % Double Excitation Contribution (+/-): 0.0733 % / 99.8130 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013462 | | 3 2 | 1 1 | 17 | | 0.013462 | | 6 7 | 1 1 | 70 | | 0.015558 | | 6 7 | 5 1 | 74 | | -0.007210 | | 7 6 | 1 1 | 55 | | -0.015558 | | 7 6 | 5 1 | 59 | | 0.007210 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.831666 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.531026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.006743 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2445 % Double Excitation Contribution (+/-): 0.0890 % / 99.6665 % ||T1||/||T2|| : 0.0495 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 | | -0.028175 | | 3 2 | 1 1 | 17 | | 0.028175 | | 6 7 | 1 1 | 70 | | -0.014162 | | 7 6 | 1 1 | 55 | | 0.014162 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.521775 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.821926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.009890 Printed all double excitations greater than 0.199755 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134002 3.646391 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133792 3.640653 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133797 3.640797 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.202349003989156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1194 % Double Excitation Contribution (+/-): 0.0724 % / 99.8082 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013951 | | 3 2 | 1 1 | 17 | | 0.013951 | | 6 7 | 1 1 | 70 | | 0.016007 | | 6 7 | 5 1 | 74 | | -0.007197 | | 7 6 | 1 1 | 55 | | -0.016007 | | 7 6 | 5 1 | 59 | | 0.007197 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.826770 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.538287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.006910 Printed all double excitations greater than 0.199881 ******************************************************************************* -------------------------- 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= 0.786142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136351661 11.2555854263 2 0.4851783293 13.2023739289 3 0.5675243571 15.4431233292 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.922510666372887 @@ 5 2 -198.850967503126896 @@ 5 3 -198.768621475339444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1454 % Double Excitation Contribution : 13.8546 % ||T1||/||T2|| : 2.4936 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 | | 0.888386 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.086278 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.218039 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.218039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.185629 Printed all double excitations greater than 0.074443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0671 % Double Excitation Contribution : 99.9329 % ||T1||/||T2|| : 0.0259 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 | | 0.013913 | | 3 7 | 1 1 | 129 | | -0.013913 | | 6 2 | 1 1 | 57 | | 0.009016 | | 7 3 | 1 1 | 72 | | -0.009016 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.690320 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.690320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.005181 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1476 % Double Excitation Contribution : 89.8524 % ||T1||/||T2|| : 0.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.114496 | | 5 1 | 1 2 | 29 | | 0.286798 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.640647 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.640647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.063711 Printed all double excitations greater than 0.189581 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= 0.567524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419964 11.427806 2 0.503199 13.692754 3 0.582507 15.850820 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= 0.582507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419577 11.417269 2 0.502064 13.661847 3 0.581559 15.825037 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= 0.581559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419599 11.417879 2 0.502136 13.663829 3 0.581620 15.826685 Converged root to diff. -0.000061 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.754525854902312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0131 % Double Excitation Contribution : 12.9869 % ||T1||/||T2|| : 2.5885 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 | | 0.890059 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.088930 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.206381 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.206381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.186562 Printed all double excitations greater than 0.072075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0803 % Double Excitation Contribution : 99.9197 % ||T1||/||T2|| : 0.0284 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 | | 0.015542 | | 3 7 | 1 1 | 129 | | -0.015542 | | 6 2 | 1 1 | 57 | | 0.009807 | | 7 3 | 1 1 | 72 | | -0.009807 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688940 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.005668 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0649 % Double Excitation Contribution : 90.9351 % ||T1||/||T2|| : 0.3157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.118100 | | 5 1 | 1 2 | 29 | | 0.266301 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.643611 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.643611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.060216 Printed all double excitations greater than 0.190720 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= 0.502136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421594 11.472162 2 0.508010 13.823648 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= 0.508010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421452 11.468285 2 0.507587 13.812158 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= 0.507587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421461 11.468536 2 0.507618 13.812993 Converged root to diff. -0.000031 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.828527677400473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2734 % Double Excitation Contribution : 12.7266 % ||T1||/||T2|| : 2.6187 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 | | 0.890495 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.089741 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.202745 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.202745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.186841 Printed all double excitations greater than 0.071349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0851 % Double Excitation Contribution : 99.9149 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.016086 | | 3 7 | 1 1 | 129 | | -0.016086 | | 6 2 | 1 1 | 57 | | 0.010075 | | 7 3 | 1 1 | 72 | | -0.010075 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688485 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.005833 Printed all double excitations greater than 0.199915 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423466 11.523109 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423426 11.522011 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.912719711139715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5357 % Double Excitation Contribution : 12.4643 % ||T1||/||T2|| : 2.6501 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 | | 0.890842 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.090561 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.198984 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.198984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.187121 Printed all double excitations greater than 0.070610 ******************************************************************************* -------------------------- 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= 0.280166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0797000667 2.1687491377 2 0.1451322486 3.9492493778 3 0.1463677909 3.9828701953 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.256445765682884 @@ 5 2 -199.191013583829772 @@ 5 3 -199.189778041484431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4356 % Double Excitation Contribution (+/-): 0.1121 % / 0.4523 % ||T1||/||T2|| : 13.2729 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 | | 0.986908 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003128 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008836 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008357 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010046 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008758 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004693 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005551 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005816 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008094 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010267 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010550 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005344 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004635 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004635 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006926 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010284 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011749 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005147 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005057 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005063 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003295 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003695 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008094 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007281 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003394 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003715 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003695 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003926 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003401 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003293 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003616 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004558 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003293 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003616 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004558 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006819 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004149 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006819 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005211 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003348 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004268 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003172 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003952 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003336 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005211 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003348 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004268 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003172 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003952 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003336 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003452 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003396 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004197 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005526 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003890 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004918 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003886 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004968 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003613 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003219 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003945 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004032 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007209 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004197 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005526 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003890 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004918 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003886 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004968 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003613 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003219 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004032 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007209 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003945 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007668 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003524 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004731 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003654 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009277 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003982 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003540 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003130 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013742 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003925 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004136 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007668 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003524 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004731 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003654 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009277 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003982 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003540 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003130 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013742 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003925 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1333 % Double Excitation Contribution (+/-): 0.0703 % / 99.7964 % ||T1||/||T2|| : 0.0365 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 | | 0.018937 | | 3 7 | 1 1 | 129 | | -0.018937 | | 6 2 | 1 1 | 57 | | -0.012796 | | 7 3 | 1 1 | 72 | | 0.012796 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698051 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.007303 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.9829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7019 % Double Excitation Contribution (+/-): 0.0697 % / 99.2284 % ||T1||/||T2|| : 0.0841 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 | | -0.018230 | | 3 7 | 1 1 | 129 | | -0.018230 | | 5 1 | 1 2 | 29 | | -0.074589 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696032 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.016756 Printed all double excitations greater than 0.199297 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= 0.146368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079868 2.173313 2 0.148336 4.036441 3 0.149561 4.069748 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= 0.149561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079865 2.173235 2 0.148262 4.034418 3 0.149486 4.067733 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.186659372968904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4400 % Double Excitation Contribution (+/-): 0.1119 % / 0.4481 % ||T1||/||T2|| : 13.3258 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 | | 0.986919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008814 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008335 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010029 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008749 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004686 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005547 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005813 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008090 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010244 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010537 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005335 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004620 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004620 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006918 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010259 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011737 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005143 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005054 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005060 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008090 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007263 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003383 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003709 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003919 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003396 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003272 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003605 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004544 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003272 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003605 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004544 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006808 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004153 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006808 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005217 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003337 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004269 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003169 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003958 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005217 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003337 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004269 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003169 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003958 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003401 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005524 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003880 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004924 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003880 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004974 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003609 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003218 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004029 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007193 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005524 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003880 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004924 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003880 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004974 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003609 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003218 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004029 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007193 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007650 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003523 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004720 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003648 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009256 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003981 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003530 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013125 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003852 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004132 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007650 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003523 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004720 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003648 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009256 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003981 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003530 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013125 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003852 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1363 % Double Excitation Contribution (+/-): 0.0699 % / 99.7938 % ||T1||/||T2|| : 0.0369 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 | | 0.019214 | | 3 7 | 1 1 | 129 | | -0.019214 | | 6 2 | 1 1 | 57 | | -0.012939 | | 7 3 | 1 1 | 72 | | 0.012939 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698008 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.007383 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6605 % Double Excitation Contribution (+/-): 0.0694 % / 99.2702 % ||T1||/||T2|| : 0.0815 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 | | -0.018540 | | 3 7 | 1 1 | 129 | | -0.018540 | | 5 1 | 1 2 | 29 | | -0.071596 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696145 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.016254 Printed all double excitations greater than 0.199338 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= 0.148262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079866 2.173266 2 0.148292 4.035241 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.187853446727246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4400 % Double Excitation Contribution (+/-): 0.1119 % / 0.4481 % ||T1||/||T2|| : 13.3258 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 | | 0.986919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008814 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008335 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010029 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008749 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004686 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005547 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005813 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008090 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010244 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010537 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005335 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004620 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004620 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006918 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010259 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011737 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005143 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005054 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005060 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008090 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007263 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003383 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003709 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003919 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003396 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003272 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003605 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004544 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003272 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003605 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004544 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006808 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004153 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006808 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005217 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003337 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004269 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003169 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003958 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005217 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003337 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004269 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003169 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003958 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003401 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005524 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003880 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004924 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003880 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004974 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003609 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003218 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004029 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007193 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005524 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003880 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004924 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003880 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004974 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003609 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003218 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004029 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007193 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007650 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003523 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004720 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003648 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009256 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003981 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003530 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013125 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003852 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004132 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007650 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003523 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004720 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003648 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009256 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003981 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003530 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013125 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003852 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1363 % Double Excitation Contribution (+/-): 0.0699 % / 99.7938 % ||T1||/||T2|| : 0.0369 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 | | 0.019214 | | 3 7 | 1 1 | 129 | | -0.019214 | | 6 2 | 1 1 | 57 | | -0.012939 | | 7 3 | 1 1 | 72 | | 0.012939 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698008 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.007383 Printed all double excitations greater than 0.199864 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079945 2.175420 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.256200630616377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4406 % Double Excitation Contribution (+/-): 0.1118 % / 0.4475 % ||T1||/||T2|| : 13.3333 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 | | 0.986920 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008807 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008327 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010023 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008745 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004683 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005546 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005812 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008085 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010234 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010531 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005331 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003427 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004613 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004613 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006913 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010250 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011732 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005140 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005052 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005059 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008085 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007251 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003377 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003707 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003915 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003393 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003035 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003263 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003600 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004537 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003263 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003600 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004537 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003900 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006806 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004154 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003900 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006806 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005216 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003333 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004268 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003168 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003960 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005216 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003333 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004268 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003168 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003960 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003402 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004172 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005521 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003876 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004926 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003878 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004977 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003607 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003217 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004025 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007189 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004172 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005521 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003876 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004926 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003878 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004977 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003607 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003217 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004025 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007189 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007640 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003522 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004716 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003646 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009243 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003980 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003526 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013101 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003840 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004128 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007640 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003522 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004716 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003646 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009243 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003980 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003526 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013101 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003840 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002992 ******************************************************************************* -------------------------- 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= 0.712351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0814958946 2.2176160997 2 0.4625377725 12.5862930396 3 0.7094671363 19.3055828298 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.254649937818726 @@ 6 2 -198.873608059908662 @@ 6 3 -198.626678696142960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9443 % Double Excitation Contribution : 33.0557 % ||T1||/||T2|| : 1.4231 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 | | 0.812917 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.549360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.163639 Printed all double excitations greater than 0.114988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1543 % Double Excitation Contribution : 71.8457 % ||T1||/||T2|| : 0.6260 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 | | 0.513815 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.803317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.106121 Printed all double excitations greater than 0.169524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3590 % Double Excitation Contribution : 10.6410 % ||T1||/||T2|| : 2.8979 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 | | 0.923758 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.210521 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.110348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189060 Printed all double excitations greater than 0.065241 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.709467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081525 2.218398 2 0.462637 12.588985 3 0.709470 19.305648 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.626676298582908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9554 % Double Excitation Contribution : 33.0446 % ||T1||/||T2|| : 1.4235 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 | | 0.812985 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.549256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.163653 Printed all double excitations greater than 0.114969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1479 % Double Excitation Contribution : 71.8521 % ||T1||/||T2|| : 0.6259 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 | | 0.513754 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.803357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.106109 Printed all double excitations greater than 0.169531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3632 % Double Excitation Contribution : 10.6368 % ||T1||/||T2|| : 2.8985 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 | | 0.923785 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.210466 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.110340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.189064 Printed all double excitations greater than 0.065228 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= 0.462637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083812 2.280628 2 0.470368 12.799356 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= 0.470368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083742 2.278738 2 0.470146 12.793314 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= 0.470146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083744 2.278791 2 0.470152 12.793492 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.865993625162758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8445 % Double Excitation Contribution : 32.1555 % ||T1||/||T2|| : 1.4525 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 | | 0.818416 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.541250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.164736 Printed all double excitations greater than 0.113412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6626 % Double Excitation Contribution : 72.3374 % ||T1||/||T2|| : 0.6184 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 | | 0.508404 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.805524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.105190 Printed all double excitations greater than 0.170103 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086847 2.363232 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086824 2.362613 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.249321385953749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9991 % Double Excitation Contribution : 31.0009 % ||T1||/||T2|| : 1.4919 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 | | 0.825411 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.530675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.166131 Printed all double excitations greater than 0.111357 ******************************************************************************* -------------------------- 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= 0.693164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0777010879 2.1143541563 2 0.3735979641 10.1661177412 3 0.6901323694 18.7794570601 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.258444744528759 @@ 6 2 -198.962547868324975 @@ 6 3 -198.646013463005346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5819 % Double Excitation Contribution (+/-): 0.1160 % / 8.3021 % ||T1||/||T2|| : 3.2983 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 | | 0.949184 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0505 % Double Excitation Contribution (+/-): 1.7675 % / 46.1820 % ||T1||/||T2|| : 1.0419 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 | | -0.144383 | | 5 2 | 1 1 | 31 | | 0.689953 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.646900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.144292 Printed all double excitations greater than 0.138491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution (+/-): 0.5747 % / 2.9129 % ||T1||/||T2|| : 5.2605 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 | | 0.940411 | | 5 2 | 2 1 | 32 | | 0.253194 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.048593 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.099731 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050948 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.075030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 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= 0.690132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077721 2.114902 2 0.373711 10.169198 3 0.690134 18.779506 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.646011678839329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5868 % Double Excitation Contribution (+/-): 0.1160 % / 8.2971 % ||T1||/||T2|| : 3.2994 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 | | 0.949210 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191402 Printed all double excitations greater than 0.058011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0402 % Double Excitation Contribution (+/-): 1.7679 % / 46.1919 % ||T1||/||T2|| : 1.0417 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 | | -0.144429 | | 5 2 | 1 1 | 31 | | 0.689864 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.646965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.144278 Printed all double excitations greater than 0.138506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5138 % Double Excitation Contribution (+/-): 0.5744 % / 2.9118 % ||T1||/||T2|| : 5.2616 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 | | 0.940426 | | 5 2 | 2 1 | 32 | | 0.253167 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.048585 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.099704 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050927 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037343 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= 0.373711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079989 2.176612 2 0.384372 10.459305 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= 0.384372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079917 2.174648 2 0.384047 10.450453 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= 0.384047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079918 2.174684 2 0.384057 10.450713 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.952089201324014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0266 % Double Excitation Contribution (+/-): 0.1160 % / 7.8574 % ||T1||/||T2|| : 3.3973 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 | | 0.951554 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.265541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1867 % Double Excitation Contribution (+/-): 1.7853 % / 47.0280 % ||T1||/||T2|| : 1.0240 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 | | -0.149767 | | 5 2 | 1 1 | 31 | | 0.681858 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.652285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.143090 Printed all double excitations greater than 0.139733 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081816 2.226332 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081816 2.226316 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 -199.254330232702841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3655 % Double Excitation Contribution (+/-): 0.1160 % / 7.5184 % ||T1||/||T2|| : 3.4783 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 | | 0.953351 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.259267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055261 ******************************************************************************* -------------------------- 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= 0.712351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0814958946 2.2176160997 2 0.4625377725 12.5862930396 3 0.7094671363 19.3055828298 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.254649937818726 @@ 7 2 -198.873608059908662 @@ 7 3 -198.626678696142960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9443 % Double Excitation Contribution : 33.0557 % ||T1||/||T2|| : 1.4231 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 | | 0.812917 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.549360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.163639 Printed all double excitations greater than 0.114988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1543 % Double Excitation Contribution : 71.8457 % ||T1||/||T2|| : 0.6260 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 | | 0.513815 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.803317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.106121 Printed all double excitations greater than 0.169524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3590 % Double Excitation Contribution : 10.6410 % ||T1||/||T2|| : 2.8979 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 | | 0.923758 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.210521 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.110348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189060 Printed all double excitations greater than 0.065241 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.709467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081525 2.218398 2 0.462637 12.588985 3 0.709470 19.305648 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.626676298582879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9554 % Double Excitation Contribution : 33.0446 % ||T1||/||T2|| : 1.4235 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 | | 0.812985 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.549256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.163653 Printed all double excitations greater than 0.114969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1479 % Double Excitation Contribution : 71.8521 % ||T1||/||T2|| : 0.6259 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 | | 0.513754 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.803357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.106109 Printed all double excitations greater than 0.169531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3632 % Double Excitation Contribution : 10.6368 % ||T1||/||T2|| : 2.8985 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 | | 0.923785 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.210466 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.110340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.189064 Printed all double excitations greater than 0.065228 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= 0.462637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083812 2.280628 2 0.470368 12.799356 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= 0.470368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083742 2.278738 2 0.470146 12.793314 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= 0.470146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083744 2.278791 2 0.470152 12.793492 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.865993625162758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8445 % Double Excitation Contribution : 32.1555 % ||T1||/||T2|| : 1.4525 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 | | 0.818416 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.541250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.164736 Printed all double excitations greater than 0.113412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6626 % Double Excitation Contribution : 72.3374 % ||T1||/||T2|| : 0.6184 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 | | 0.508404 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.805524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.105190 Printed all double excitations greater than 0.170103 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086847 2.363232 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086824 2.362613 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.249321385953721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9991 % Double Excitation Contribution : 31.0009 % ||T1||/||T2|| : 1.4919 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 | | 0.825411 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.530675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.166131 Printed all double excitations greater than 0.111357 ******************************************************************************* -------------------------- 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= 0.693164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0777010879 2.1143541563 2 0.3735979641 10.1661177412 3 0.6901323694 18.7794570601 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.258444744528788 @@ 7 2 -198.962547868325316 @@ 7 3 -198.646013463005403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5819 % Double Excitation Contribution (+/-): 0.1160 % / 8.3021 % ||T1||/||T2|| : 3.2983 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 | | 0.949184 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0505 % Double Excitation Contribution (+/-): 1.7675 % / 46.1820 % ||T1||/||T2|| : 1.0419 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 | | -0.144383 | | 5 3 | 1 1 | 39 | | 0.689953 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.646900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.144292 Printed all double excitations greater than 0.138491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution (+/-): 0.5747 % / 2.9129 % ||T1||/||T2|| : 5.2605 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 | | 0.940411 | | 5 3 | 2 1 | 40 | | 0.253194 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.048593 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.099731 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050948 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.075030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 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= 0.690132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077721 2.114902 2 0.373711 10.169198 3 0.690134 18.779506 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.646011678839244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5868 % Double Excitation Contribution (+/-): 0.1160 % / 8.2971 % ||T1||/||T2|| : 3.2994 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 | | 0.949210 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191402 Printed all double excitations greater than 0.058011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0402 % Double Excitation Contribution (+/-): 1.7679 % / 46.1919 % ||T1||/||T2|| : 1.0417 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 | | -0.144429 | | 5 3 | 1 1 | 39 | | 0.689864 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.646965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.144278 Printed all double excitations greater than 0.138506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5138 % Double Excitation Contribution (+/-): 0.5744 % / 2.9118 % ||T1||/||T2|| : 5.2616 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 | | 0.940426 | | 5 3 | 2 1 | 40 | | 0.253167 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.048585 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.099704 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050927 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037343 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= 0.373711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079989 2.176612 2 0.384372 10.459305 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= 0.384372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079917 2.174648 2 0.384047 10.450453 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= 0.384047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079918 2.174684 2 0.384057 10.450713 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.952089201323986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0266 % Double Excitation Contribution (+/-): 0.1160 % / 7.8574 % ||T1||/||T2|| : 3.3973 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 | | 0.951554 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.265541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1867 % Double Excitation Contribution (+/-): 1.7853 % / 47.0280 % ||T1||/||T2|| : 1.0240 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 | | -0.149767 | | 5 3 | 1 1 | 39 | | 0.681858 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.652285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.143090 Printed all double excitations greater than 0.139733 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081816 2.226332 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081816 2.226316 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 -199.254330232702841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3655 % Double Excitation Contribution (+/-): 0.1160 % / 7.5184 % ||T1||/||T2|| : 3.4783 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 | | 0.953351 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.259267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055261 ******************************************************************************* -------------------------- 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= 0.808421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290107572 3.5105612810 2 0.4831475945 13.1471148245 3 0.7914960775 21.5377038645 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.207135075242036 @@ 8 2 -198.852998237912118 @@ 8 3 -198.544649754965292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0298 % Double Excitation Contribution : 99.9702 % ||T1||/||T2|| : 0.0173 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 | | 0.008747 | | 3 6 | 1 1 | 55 | | -0.008747 | | 6 3 | 1 1 | 32 | | -0.006104 | | 7 2 | 1 1 | 17 | | 0.006104 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698822 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.003455 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0656 % Double Excitation Contribution : 99.9344 % ||T1||/||T2|| : 0.0256 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 | | 0.013727 | | 3 6 | 1 1 | 55 | | 0.013727 | | 6 3 | 1 1 | 32 | | 0.008917 | | 7 2 | 1 1 | 17 | | 0.008917 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690485 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.005124 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5054 % Double Excitation Contribution : 98.4946 % ||T1||/||T2|| : 0.1236 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 | | -0.084537 | | 3 6 | 1 1 | 55 | | -0.084533 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.375714 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.565491 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.375714 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.565491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.024539 Printed all double excitations greater than 0.198489 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.791496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129536 3.524842 2 0.484694 13.189194 3 0.792174 21.556140 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.792174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129515 3.524274 2 0.484632 13.187509 3 0.792147 21.555404 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.543999296845669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0300 % Double Excitation Contribution : 99.9700 % ||T1||/||T2|| : 0.0173 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 | | 0.008774 | | 3 6 | 1 1 | 55 | | -0.008774 | | 6 3 | 1 1 | 32 | | -0.006125 | | 7 2 | 1 1 | 17 | | 0.006125 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698817 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.003464 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0667 % Double Excitation Contribution : 99.9333 % ||T1||/||T2|| : 0.0258 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 | | 0.013869 | | 3 6 | 1 1 | 55 | | 0.013869 | | 6 3 | 1 1 | 32 | | 0.008986 | | 7 2 | 1 1 | 17 | | 0.008986 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690360 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.005166 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6619 % Double Excitation Contribution : 98.3381 % ||T1||/||T2|| : 0.1300 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 | | -0.088873 | | 3 6 | 1 1 | 55 | | -0.088873 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.376060 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.564495 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.376060 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.564495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.025783 Printed all double excitations greater than 0.198331 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= 0.484632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138363 3.765056 2 0.509258 13.857603 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= 0.509258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137699 3.746982 2 0.507498 13.809712 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= 0.507498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137747 3.748280 2 0.507624 13.813165 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= 0.507624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137743 3.748187 2 0.507615 13.812914 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.828530575482887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0320 % Double Excitation Contribution : 99.9680 % ||T1||/||T2|| : 0.0179 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 | | 0.009183 | | 3 6 | 1 1 | 55 | | -0.009183 | | 6 3 | 1 1 | 32 | | -0.006310 | | 7 2 | 1 1 | 17 | | 0.006310 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698696 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.003576 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0851 % Double Excitation Contribution : 99.9149 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.016092 | | 3 6 | 1 1 | 55 | | 0.016092 | | 6 3 | 1 1 | 32 | | 0.010073 | | 7 2 | 1 1 | 17 | | 0.010073 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688485 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.005834 Printed all double excitations greater than 0.199915 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147034 4.000992 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146817 3.995088 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146822 3.995227 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.189323952905966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0341 % Double Excitation Contribution : 99.9659 % ||T1||/||T2|| : 0.0185 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 | | 0.009598 | | 3 6 | 1 1 | 55 | | -0.009598 | | 6 3 | 1 1 | 32 | | -0.006518 | | 7 2 | 1 1 | 17 | | 0.006518 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698585 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003694 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- 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= 0.790883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1311106351 3.5677018656 2 0.3937753871 10.7151733502 3 0.7740194243 21.0621399408 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.205035197329863 @@ 8 2 -198.942370445349667 @@ 8 3 -198.562126408119042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1201 % Double Excitation Contribution (+/-): 0.0722 % / 99.8077 % ||T1||/||T2|| : 0.0347 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 | | -0.017606 | | 3 6 | 1 1 | 55 | | -0.017606 | | 6 3 | 1 1 | 32 | | 0.012164 | | 7 2 | 1 1 | 17 | | 0.012164 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698263 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.006932 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1715 % Double Excitation Contribution (+/-): 0.0913 % / 99.7373 % ||T1||/||T2|| : 0.0414 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 | | -0.020835 | | 3 6 | 1 1 | 55 | | 0.020835 | | 6 3 | 1 1 | 32 | | -0.014539 | | 7 2 | 1 1 | 17 | | 0.014539 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690421 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.008282 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4074 % Double Excitation Contribution (+/-): 1.0910 % / 92.5015 % ||T1||/||T2|| : 0.2617 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 | | -0.172769 | | 3 6 | 1 1 | 55 | | -0.172774 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.365794 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.546301 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.365794 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.546305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.050626 Printed all double excitations greater than 0.193486 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131627 3.581760 2 0.395377 10.758762 3 0.774690 21.080385 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131607 3.581206 2 0.395314 10.757034 3 0.774665 21.079711 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.561480699042562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1207 % Double Excitation Contribution (+/-): 0.0722 % / 99.8072 % ||T1||/||T2|| : 0.0348 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 | | -0.017658 | | 3 6 | 1 1 | 55 | | -0.017658 | | 6 3 | 1 1 | 32 | | 0.012194 | | 7 2 | 1 1 | 17 | | 0.012194 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698258 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.006947 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1741 % Double Excitation Contribution (+/-): 0.0913 % / 99.7346 % ||T1||/||T2|| : 0.0418 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 | | -0.021042 | | 3 6 | 1 1 | 55 | | 0.021042 | | 6 3 | 1 1 | 32 | | -0.014652 | | 7 2 | 1 1 | 17 | | 0.014652 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690289 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.008345 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9596 % Double Excitation Contribution (+/-): 1.0839 % / 91.9565 % ||T1||/||T2|| : 0.2735 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 | | -0.180131 | | 3 6 | 1 1 | 55 | | -0.180128 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.365233 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.544216 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.365231 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.544220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.052762 Printed all double excitations greater than 0.192915 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= 0.395314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142235 3.870404 2 0.426034 11.592972 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= 0.426034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141438 3.848717 2 0.423868 11.534023 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= 0.423868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141494 3.850249 2 0.424022 11.538217 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= 0.424022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141490 3.850140 2 0.424011 11.537917 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.912135175944968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1301 % Double Excitation Contribution (+/-): 0.0707 % / 99.7992 % ||T1||/||T2|| : 0.0361 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 | | -0.018623 | | 3 6 | 1 1 | 55 | | -0.018623 | | 6 3 | 1 1 | 32 | | 0.012636 | | 7 2 | 1 1 | 17 | | 0.012636 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698098 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.007213 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2287 % Double Excitation Contribution (+/-): 0.0915 % / 99.6798 % ||T1||/||T2|| : 0.0479 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 | | -0.025091 | | 3 6 | 1 1 | 55 | | 0.025091 | | 6 3 | 1 1 | 32 | | -0.016801 | | 7 2 | 1 1 | 17 | | 0.016801 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687904 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.009564 Printed all double excitations greater than 0.199771 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148450 4.039529 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148288 4.035126 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148292 4.035229 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.187853900123940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1364 % Double Excitation Contribution (+/-): 0.0699 % / 99.7937 % ||T1||/||T2|| : 0.0370 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 | | -0.019226 | | 3 6 | 1 1 | 55 | | -0.019226 | | 6 3 | 1 1 | 32 | | 0.012942 | | 7 2 | 1 1 | 17 | | 0.012942 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698006 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.007386 Printed all double excitations greater than 0.199864 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6900720290 Total MP2 energy: -199.3042776956 Total CC2 energy: -199.3210575506 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8108807 | 22.06519 | 177967.745 | 89.87 | | ^1Ag | 2 | 0.8225122 | 22.38170 | 180520.570 | 87.01 | | ^1Ag | 3 | 0.8509790 | 23.15632 | 186768.296 | 94.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7777575 | 21.16386 | 170698.035 | 96.91 | | ^3Ag | 2 | 0.7998022 | 21.76372 | 175536.283 | 95.92 | | ^3Ag | 3 | 0.8177084 | 22.25098 | 179466.254 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0777189 | 2.11484 | 17057.329 | 92.20 | | ^1B3u | 2 | 0.7100921 | 19.32259 | 155847.201 | 87.20 | | ^1B3u | 3 | 0.7460313 | 20.30054 | 163734.939 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0441824 | 1.20226 | 9696.917 | 98.05 | | ^3B3u | 2 | 0.6989373 | 19.01905 | 153399.000 | 95.52 | | ^3B3u | 3 | 0.7274363 | 19.79455 | 159653.815 | 96.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0777189 | 2.11484 | 17057.329 | 92.20 | | ^1B2u | 2 | 0.7100921 | 19.32259 | 155847.201 | 87.20 | | ^1B2u | 3 | 0.7460313 | 20.30054 | 163734.939 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0441824 | 1.20226 | 9696.917 | 98.05 | | ^3B2u | 2 | 0.6989373 | 19.01905 | 153399.000 | 95.52 | | ^3B2u | 3 | 0.7274363 | 19.79455 | 159653.815 | 96.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8108817 | 22.06521 | 177967.952 | 89.32 | | ^1B1g | 2 | 0.8118067 | 22.09038 | 178170.972 | 89.58 | | ^1B1g | 3 | 0.8918248 | 24.26779 | 195732.915 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7998028 | 21.76374 | 175536.431 | 95.92 | | ^3B1g | 2 | 0.8116599 | 22.08639 | 178138.757 | 95.26 | | ^3B1g | 3 | 0.8791918 | 23.92403 | 192960.295 | 96.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4490460 | 12.21916 | 98554.198 | 96.34 | | ^1B1u | 2 | 0.7671624 | 20.87555 | 168372.673 | 91.06 | | ^1B1u | 3 | 0.8099503 | 22.03987 | 177763.535 | 89.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0842727 | 2.29318 | 18495.729 | 99.52 | | ^3B1u | 2 | 0.7378318 | 20.07742 | 161935.350 | 96.94 | | ^3B1u | 3 | 0.7563527 | 20.58140 | 166000.220 | 96.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1284715 | 3.49589 | 28196.233 | 90.75 | | ^1B2g | 2 | 0.6670265 | 18.15072 | 146395.400 | 90.53 | | ^1B2g | 3 | 0.7838019 | 21.32833 | 172024.627 | 89.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1038127 | 2.82489 | 22784.256 | 97.84 | | ^3B2g | 2 | 0.6559093 | 17.84820 | 143955.459 | 96.25 | | ^3B2g | 3 | 0.7739929 | 21.06142 | 169871.814 | 95.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1284715 | 3.49589 | 28196.233 | 90.75 | | ^1B3g | 2 | 0.6670265 | 18.15072 | 146395.400 | 90.53 | | ^1B3g | 3 | 0.7838019 | 21.32833 | 172024.627 | 89.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1038127 | 2.82489 | 22784.257 | 97.84 | | ^3B3g | 2 | 0.6559093 | 17.84820 | 143955.460 | 96.25 | | ^3B3g | 3 | 0.7739929 | 21.06142 | 169871.795 | 95.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7671622 | 20.87555 | 168372.640 | 91.06 | | ^1Au | 2 | 0.7684055 | 20.90938 | 168645.519 | 91.21 | | ^1Au | 3 | 0.9342300 | 25.42169 | 205039.793 | 90.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7563518 | 20.58138 | 166000.038 | 96.44 | | ^3Au | 2 | 0.7685365 | 20.91294 | 168674.263 | 96.08 | | ^3Au | 3 | 0.9238089 | 25.13812 | 202752.619 | 95.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5101768348 2 ^1Ag -198.4985453050 3 ^1Ag -198.4700785697 1 ^3Ag -198.5433000674 2 ^3Ag -198.5212553870 3 ^3Ag -198.5033491245 1 ^1B3u -199.2433386395 2 ^1B3u -198.6109654481 3 ^1B3u -198.5750262692 1 ^3B3u -199.2768751460 2 ^3B3u -198.6221202706 3 ^3B3u -198.5936212401 1 ^1B2u -199.2433386395 2 ^1B2u -198.6109654481 3 ^1B2u -198.5750262692 1 ^3B2u -199.2768751460 2 ^3B2u -198.6221202706 3 ^3B2u -198.5936212401 1 ^1B1g -198.5101758905 2 ^1B1g -198.5092508638 3 ^1B1g -198.4292327599 1 ^3B1g -198.5212547160 2 ^3B1g -198.5093976469 3 ^3B1g -198.4418657483 1 ^1B1u -198.8720115788 2 ^1B1u -198.5538951957 3 ^1B1u -198.5111072823 1 ^3B1u -199.2367848088 2 ^3B1u -198.5832258002 3 ^3B1u -198.5647048880 1 ^1B2g -199.1925860589 2 ^1B2g -198.6540310203 3 ^1B2g -198.5372556700 1 ^3B2g -199.2172448415 2 ^3B2g -198.6651482104 3 ^3B2g -198.5470646096 1 ^1B3g -199.1925860589 2 ^1B3g -198.6540310203 3 ^1B3g -198.5372556700 1 ^3B3g -199.2172448380 2 ^3B3g -198.6651482072 3 ^3B3g -198.5470646959 1 ^1Au -198.5538953471 2 ^1Au -198.5526520204 3 ^1Au -198.3868275039 1 ^3Au -198.5647057195 2 ^3Au -198.5525210526 3 ^3Au -198.3972486371 Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3210575506 Total CCSD energy: -199.3025235092 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2715301 | 7.38871 | 59593.975 | 0.11 | | ^1Ag | 2 | 0.2738462 | 7.45174 | 60102.302 | 0.13 | | ^1Ag | 3 | 0.6248391 | 17.00274 | 137136.325 | 14.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7932913 | 21.58655 | 174107.303 | 97.76 | | ^3Ag | 2 | 0.8074095 | 21.97073 | 177205.901 | 97.64 | | ^3Ag | 3 | 0.8315429 | 22.62743 | 182502.569 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0665779 | 1.81168 | 14612.156 | 86.21 | | ^1B3u | 2 | 0.6290452 | 17.11719 | 138059.467 | 13.35 | | ^1B3u | 3 | 0.7595259 | 20.66775 | 166696.656 | 93.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0382719 | 1.04143 | 8399.711 | 97.13 | | ^3B3u | 2 | 0.5590220 | 15.21176 | 122691.147 | 27.38 | | ^3B3u | 3 | 0.7266435 | 19.77297 | 159479.804 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0665779 | 1.81168 | 14612.156 | 86.21 | | ^1B2u | 2 | 0.6290452 | 17.11719 | 138059.467 | 13.35 | | ^1B2u | 3 | 0.7595259 | 20.66775 | 166696.656 | 93.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0382719 | 1.04143 | 8399.711 | 97.13 | | ^3B2u | 2 | 0.5590220 | 15.21176 | 122691.147 | 27.38 | | ^3B2u | 3 | 0.7266435 | 19.77297 | 159479.804 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2715294 | 7.38869 | 59593.822 | 0.05 | | ^1B1g | 2 | 0.7567180 | 20.59135 | 166080.414 | 1.22 | | ^1B1g | 3 | 0.8540032 | 23.23861 | 187432.046 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2682641 | 7.29984 | 58877.162 | 0.21 | | ^3B1g | 2 | 0.6747942 | 18.36208 | 148100.211 | 1.84 | | ^3B1g | 3 | 0.8315403 | 22.62736 | 182501.995 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4475049 | 12.17723 | 98215.963 | 93.00 | | ^1B1u | 2 | 0.7479868 | 20.35376 | 164164.118 | 2.45 | | ^1B1u | 3 | 0.7861424 | 21.39202 | 172538.320 | 8.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0622261 | 1.69326 | 13657.042 | 99.51 | | ^3B1u | 2 | 0.2791619 | 7.59638 | 61268.946 | 0.25 | | ^3B1u | 3 | 0.2801658 | 7.62370 | 61489.292 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1051038 | 2.86002 | 23067.622 | 80.73 | | ^1B2g | 2 | 0.5889910 | 16.02726 | 129268.571 | 19.11 | | ^1B2g | 3 | 0.7123511 | 19.38406 | 156342.990 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0915214 | 2.49042 | 20086.628 | 95.96 | | ^3B2g | 2 | 0.5104169 | 13.88915 | 112023.558 | 37.72 | | ^3B2g | 3 | 0.6931642 | 18.86196 | 152131.958 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1051038 | 2.86002 | 23067.622 | 80.73 | | ^1B3g | 2 | 0.5889910 | 16.02726 | 129268.571 | 19.11 | | ^1B3g | 3 | 0.7123511 | 19.38406 | 156342.990 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0915214 | 2.49042 | 20086.628 | 95.96 | | ^3B3g | 2 | 0.5104169 | 13.88915 | 112023.558 | 37.72 | | ^3B3g | 3 | 0.6931642 | 18.86196 | 152131.958 | 97.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2776699 | 7.55578 | 60941.503 | 0.06 | | ^1Au | 2 | 0.7479867 | 20.35375 | 164164.108 | 2.45 | | ^1Au | 3 | 0.8084212 | 21.99826 | 177427.933 | 92.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2791620 | 7.59638 | 61268.970 | 0.25 | | ^3Au | 2 | 0.6641050 | 18.07122 | 145754.204 | 2.17 | | ^3Au | 3 | 0.7908833 | 21.52103 | 173578.812 | 98.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0309933779 2 ^1Ag -199.0286772690 3 ^1Ag -198.6776844321 1 ^3Ag -198.5092322590 2 ^3Ag -198.4951140058 3 ^3Ag -198.4709806116 1 ^1B3u -199.2359456256 2 ^1B3u -198.6734782888 3 ^1B3u -198.5429976516 1 ^3B3u -199.2642516090 2 ^3B3u -198.7435015035 3 ^3B3u -198.5758800505 1 ^1B2u -199.2359456256 2 ^1B2u -198.6734782888 3 ^1B2u -198.5429976516 1 ^3B2u -199.2642516090 2 ^3B2u -198.7435015035 3 ^3B2u -198.5758800505 1 ^1B1g -199.0309940757 2 ^1B1g -198.5458054593 3 ^1B1g -198.4485202631 1 ^3B1g -199.0342594173 2 ^3B1g -198.6277292916 3 ^3B1g -198.4709832273 1 ^1B1u -198.8550186505 2 ^1B1u -198.5545367453 3 ^1B1u -198.5163810711 1 ^3B1u -199.2402974476 2 ^3B1u -199.0233616500 3 ^3B1u -199.0223576770 1 ^1B2g -199.1974196884 2 ^1B2g -198.7135325556 3 ^1B2g -198.5901724261 1 ^3B2g -199.2110020973 2 ^3B2g -198.7921066167 3 ^3B2g -198.6093593000 1 ^1B3g -199.1974196884 2 ^1B3g -198.7135325556 3 ^1B3g -198.5901724261 1 ^3B3g -199.2110020973 2 ^3B3g -198.7921066167 3 ^3B3g -198.6093593000 1 ^1Au -199.0248535895 2 ^1Au -198.5545367880 3 ^1Au -198.4941023546 1 ^3Au -199.0233615390 2 ^3Au -198.6384184858 3 ^3Au -198.5116402433 Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3025235092 Total CC3 energy: -199.3361458324 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1388794 | 3.77910 | 30480.501 | 0.06 | | ^1Ag | 2 | 0.1425424 | 3.87878 | 31284.435 | 0.08 | | ^1Ag | 3 | 0.5023210 | 13.66885 | 110246.721 | 7.62 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7845051 | 21.34747 | 172178.958 | 68.00 | | ^3Ag | 2 | 0.7927333 | 21.57137 | 173984.840 | 85.75 | | ^3Ag | 3 | 0.8053991 | 21.91602 | 176764.666 | 94.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0594394 | 1.61743 | 13045.449 | 79.06 | | ^1B3u | 2 | 0.5010169 | 13.63336 | 109960.492 | 17.81 | | ^1B3u | 3 | 0.7545218 | 20.53158 | 165598.401 | 86.31 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0377350 | 1.02682 | 8281.882 | 95.51 | | ^3B3u | 2 | 0.4257263 | 11.58460 | 93436.116 | 34.17 | | ^3B3u | 3 | 0.7197311 | 19.58488 | 157962.708 | 95.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0594394 | 1.61743 | 13045.449 | 79.06 | | ^1B2u | 2 | 0.5010169 | 13.63336 | 109960.492 | 17.81 | | ^1B2u | 3 | 0.7545218 | 20.53158 | 165598.401 | 86.31 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0377350 | 1.02682 | 8281.882 | 95.51 | | ^3B2u | 2 | 0.4257263 | 11.58460 | 93436.116 | 34.17 | | ^3B2u | 3 | 0.7197311 | 19.58488 | 157962.708 | 95.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1388779 | 3.77906 | 30480.185 | 0.03 | | ^1B1g | 2 | 0.5180792 | 14.09765 | 113705.242 | 0.08 | | ^1B1g | 3 | 0.8014012 | 21.80724 | 175887.241 | 0.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1337968 | 3.64080 | 29365.009 | 0.12 | | ^3B1g | 2 | 0.4381716 | 11.92325 | 96167.542 | 0.24 | | ^3B1g | 3 | 0.7880524 | 21.44400 | 172957.499 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4234261 | 11.52201 | 92931.291 | 87.54 | | ^1B1u | 2 | 0.5076182 | 13.81299 | 111409.306 | 0.09 | | ^1B1u | 3 | 0.5816200 | 15.82668 | 127650.829 | 9.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0799452 | 2.17542 | 17545.944 | 99.44 | | ^3B1u | 2 | 0.1482924 | 4.03524 | 32546.416 | 0.14 | | ^3B1u | 3 | 0.1494865 | 4.06773 | 32808.485 | 0.66 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0868244 | 2.36261 | 19055.763 | 69.00 | | ^1B2g | 2 | 0.4701522 | 12.79349 | 103186.481 | 27.66 | | ^1B2g | 3 | 0.7094695 | 19.30565 | 155710.563 | 89.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0818156 | 2.22632 | 17956.448 | 92.37 | | ^3B2g | 2 | 0.3840566 | 10.45071 | 84290.687 | 51.19 | | ^3B2g | 3 | 0.6901342 | 18.77951 | 151466.938 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0868244 | 2.36261 | 19055.763 | 69.00 | | ^1B3g | 2 | 0.4701522 | 12.79349 | 103186.481 | 27.66 | | ^1B3g | 3 | 0.7094695 | 19.30565 | 155710.563 | 89.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0818156 | 2.22632 | 17956.448 | 92.37 | | ^3B3g | 2 | 0.3840566 | 10.45071 | 84290.687 | 51.19 | | ^3B3g | 3 | 0.6901342 | 18.77951 | 151466.938 | 96.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1468219 | 3.99523 | 32223.678 | 0.03 | | ^1Au | 2 | 0.5076153 | 13.81291 | 111408.670 | 0.09 | | ^1Au | 3 | 0.7921465 | 21.55540 | 173856.067 | 1.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1482919 | 4.03523 | 32546.317 | 0.14 | | ^3Au | 2 | 0.4240107 | 11.53792 | 93059.582 | 0.23 | | ^3Au | 3 | 0.7746651 | 21.07971 | 170019.343 | 6.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1972664517 2 ^1Ag -199.1936034570 3 ^1Ag -198.8338248069 1 ^3Ag -198.5516407689 2 ^3Ag -198.5434125661 3 ^3Ag -198.5307467472 1 ^1B3u -199.2767063913 2 ^1B3u -198.8351289635 3 ^1B3u -198.5816239951 1 ^3B3u -199.2984108023 2 ^3B3u -198.9104195583 3 ^3B3u -198.6164147685 1 ^1B2u -199.2767063913 2 ^1B2u -198.8351289635 3 ^1B2u -198.5816239951 1 ^3B2u -199.2984108023 2 ^3B2u -198.9104195583 3 ^3B2u -198.6164147685 1 ^1B1g -199.1972678885 2 ^1B1g -198.8180666257 3 ^1B1g -198.5347445903 1 ^3B1g -199.2023490040 2 ^3B1g -198.8979742653 3 ^3B1g -198.5480934765 1 ^1B1u -198.9127197111 2 ^1B1u -198.8285276774 3 ^1B1u -198.7545258549 1 ^3B1u -199.2562006306 2 ^3B1u -199.1878534467 3 ^3B1u -199.1866593730 1 ^1B2g -199.2493213860 2 ^1B2g -198.8659936252 3 ^1B2g -198.6266762986 1 ^3B2g -199.2543302327 2 ^3B2g -198.9520892013 3 ^3B2g -198.6460116788 1 ^1B3g -199.2493213860 2 ^1B3g -198.8659936252 3 ^1B3g -198.6266762986 1 ^3B3g -199.2543302327 2 ^3B3g -198.9520892013 3 ^3B3g -198.6460116788 1 ^1Au -199.1893239529 2 ^1Au -198.8285305755 3 ^1Au -198.5439992968 1 ^3Au -199.1878539001 2 ^3Au -198.9121351759 3 ^3Au -198.5614806990 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 117609.608 29518.926 Date and time (Linux) : Thu Jan 23 04:29:46 2020 Host name : nazare049.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 hours 40 minutes 13 seconds Total wall time used in DALTON: 8 hours 12 minutes 0 seconds Date and time (Linux) : Thu Jan 23 04:29:46 2020 Host name : nazare049.cluster