************************************************************************ *************** 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 3.500 ******************************************************************* *********** 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 1.75000000 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 1.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000 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: 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 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 32.585580 0.000000 1.000000 0.000000 IC 32.585580 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 15509.28 MHz ( 0.517334 cm-1) @ Nuclear repulsion energy : 23.142857142857 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 2.26 seconds Total CPU time used in HERMIT: 2.45 seconds Total wall time used in HERMIT: 0.62 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 -26.383723 -1.642927 -0.793667 Huckel EHT eigenvalues for symmetry : 2 -0.761246 Huckel EHT eigenvalues for symmetry : 3 -0.761246 Huckel EHT eigenvalues for symmetry : 5 -26.382471 -1.526705 -0.640908 Huckel EHT eigenvalues for symmetry : 6 -0.698754 Huckel EHT eigenvalues for symmetry : 7 -0.698754 ********************************************************************** *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 0.23 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.608538527 1.56D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002079 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.659350686 2.41D-01 -5.08D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002508 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.662019170 4.85D-02 -2.67D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002502 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.662234105 1.36D-02 -2.15D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002364 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.662245875 2.10D-03 -1.18D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002397 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.662246140 6.89D-04 -2.64D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002376 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.662246158 1.05D-04 -1.79D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002383 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.662246158 1.11D-05 -5.05D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002383 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.662246158 1.33D-06 -1.15D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002383 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -198.662246158 3.07D-07 5.40D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -198.662246158027 3.07D-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 -26.45159580 -1.64853867 -0.62035527 0.44644050 0.68313333 1.48909042 1.51863784 1.99180376 2.13288422 4.23935329 4.38632401 5.06072617 5.19632786 5.20342541 5.68530586 11.01359008 11.82029292 11.84841400 11.91649147 14.26462723 14.88066539 14.92433504 15.06585835 2 B3u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650 4.48719316 5.13157114 5.17559825 11.82437771 11.87872442 14.30115994 14.79596011 14.97875553 15.14918196 31.17985165 33.84531241 3 B2u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650 4.48719316 5.13157114 5.17559825 11.82437771 11.87872442 14.30115994 14.79596011 14.97875553 15.14918196 31.17985165 33.84531241 4 B1g 1.51863784 4.38632401 5.20342541 11.84841400 11.91649147 14.88066539 15.06585835 31.21613367 5 B1u -26.45148830 -1.57067219 -0.12233149 0.51140046 0.85258659 1.63056638 2.01107865 2.26677693 2.80884241 4.54544696 4.81853061 5.09596668 5.28682666 5.48538046 6.65028681 11.29988229 11.85729326 11.91652672 11.98572679 14.27325024 14.90113170 14.91467865 6 B2g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115 4.69403480 5.21114675 5.61169388 11.87319308 11.87960342 14.30284930 14.88250653 15.15649720 15.38891200 31.42860192 33.99740887 7 B3g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115 4.69403480 5.21114675 5.61169388 11.87319308 11.87960342 14.30284930 14.88250653 15.15649720 15.38891200 31.42860192 33.99740887 8 Au 1.63056638 4.54544696 5.28682666 11.85729326 11.91652672 14.90113170 15.15467515 31.30466967 E(LUMO) : -0.12233149 au (symmetry 5) - E(HOMO) : -0.62035527 au (symmetry 1) ------------------------------------------ gap : 0.49802378 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.575 0.300 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.662246158027 @ Nuclear repulsion: 23.142857142857 @ Electronic energy: -221.805103300884 @ Final gradient norm: 0.000000306645 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 0.0008 0.0876 -0.0192 0.0580 0.0000 2 F :s 0.0038 0.6787 0.0854 0.0461 -0.0129 0.4428 0.0000 3 F :s -0.0001 0.0074 0.0018 -0.8622 0.1825 -0.5016 -0.0000 4 F :s -0.0013 -0.0033 0.0079 0.0460 -0.0190 0.5359 0.0000 5 F :s -0.0017 -0.0128 0.0138 3.1403 -0.4217 0.7884 0.0000 6 F :pz -0.0027 -0.0226 0.6212 -0.0335 -0.3260 -0.3341 0.0000 7 F :pz 0.0014 0.0036 -0.0127 0.1009 0.5981 -0.1490 -0.0000 8 F :pz 0.0017 -0.0136 0.0345 -0.4620 -2.8513 0.5640 0.0000 9 F :pz 0.0006 0.0023 0.0312 0.2801 1.2462 0.1315 -0.0000 10 F :dxx -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 -0.0034 11 F :dyy -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 0.0034 12 F :dzz -0.0001 0.0009 -0.0006 -0.0324 0.0096 -0.0232 -0.0000 13 F :dxx 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 -0.0295 14 F :dyy 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 0.0295 15 F :dzz -0.0008 0.0014 -0.0019 -0.0585 0.0100 -0.0598 0.0000 16 F :dxx 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 -0.3683 17 F :dyy 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 0.3683 18 F :dzz 0.0001 0.0049 -0.0135 -0.5806 0.1754 -0.6098 -0.0000 19 F :fxxz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 -0.0008 20 F :fyyz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 0.0008 21 F :fzzz -0.0001 -0.0001 0.0008 0.0026 0.0126 -0.0005 0.0000 22 F :fxxz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 0.0057 23 F :fyyz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 -0.0057 24 F :fzzz -0.0001 0.0006 -0.0001 0.0491 0.2921 -0.0603 -0.0000 25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 0.0080 26 F :g500 -0.0003 0.0008 0.0001 -0.0209 0.0044 -0.0163 0.0000 27 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 0.0073 28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 -0.0080 29 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 -0.0073 30 F :g500 0.0000 0.0001 -0.0001 -0.0105 0.0024 -0.0020 -0.0000 Orbital 8 9 10 11 12 13 1 F :s -0.2289 -0.0032 0.0999 0.0000 0.3931 -0.1123 2 F :s -1.3226 -0.0236 0.3540 0.0000 0.8546 -0.3006 3 F :s 2.2149 0.0160 -0.8774 -0.0000 -5.2897 1.3917 4 F :s -2.3439 0.0781 1.1967 0.0000 8.5290 -2.1666 5 F :s -3.4945 -0.0279 0.7167 0.0000 2.7826 -0.7538 6 F :pz -0.0903 0.7033 -0.0960 0.0000 -0.2318 -0.3785 7 F :pz -0.1171 1.6348 -0.3569 -0.0000 0.4444 1.1105 8 F :pz 0.4127 -7.1244 2.3958 -0.0000 -2.2681 -6.1947 9 F :pz 0.0383 0.8722 -0.3017 -0.0000 0.2434 0.6906 10 F :dxx 0.0748 0.0004 -0.0338 -0.0032 -0.1612 0.0157 11 F :dyy 0.0748 0.0004 -0.0338 0.0032 -0.1612 0.0157 12 F :dzz 0.0755 0.0042 -0.0428 -0.0000 -0.1747 0.1090 13 F :dxx 0.1697 0.0136 -0.0749 -0.0049 -0.3931 0.1073 14 F :dyy 0.1697 0.0136 -0.0749 0.0049 -0.3931 0.1073 15 F :dzz 0.1324 -0.0313 -0.0171 -0.0000 -0.3922 0.0816 16 F :dxx 1.3149 0.1258 -0.2992 0.0015 -1.4052 0.5012 17 F :dyy 1.3149 0.1258 -0.2992 -0.0015 -1.4052 0.5012 18 F :dzz 1.0680 -0.1630 -0.3218 -0.0000 -1.3450 0.1635 19 F :fxxz -0.0009 0.0331 -0.0530 0.0344 0.0222 0.0648 20 F :fyyz -0.0009 0.0331 -0.0530 -0.0344 0.0222 0.0648 21 F :fzzz -0.0018 0.0315 -0.0066 0.0000 0.0226 0.0619 22 F :fxxz -0.0507 0.7576 -0.0158 -0.3666 0.3360 0.9049 23 F :fyyz -0.0507 0.7576 -0.0158 0.3666 0.3360 0.9049 24 F :fzzz -0.0501 0.7618 -0.4860 0.0000 0.3442 0.8862 25 F :g500 0.0240 -0.0025 -0.0119 -0.0024 -0.0566 -0.0028 26 F :g500 0.0481 -0.0050 -0.0238 -0.0000 -0.1131 -0.0056 27 F :g500 0.0554 0.0062 -0.0293 -0.0014 -0.1224 0.0562 28 F :g500 0.0240 -0.0025 -0.0119 0.0024 -0.0566 -0.0028 29 F :g500 0.0554 0.0062 -0.0293 0.0014 -0.1224 0.0562 30 F :g500 0.0300 0.0062 -0.0121 0.0000 -0.0641 0.0552 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834 2 F :px -0.0039 0.4860 0.1866 -1.6379 -0.0686 -0.0000 -1.2625 3 F :px -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128 4 F :px -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784 5 F :dxz -0.0005 -0.0005 0.0051 0.0014 -0.0180 -0.0000 -0.0417 6 F :dxz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052 7 F :dxz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362 8 F :fxxx 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718 9 F :fxyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718 10 F :fxzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675 11 F :fxxx -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094 12 F :fxyy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094 13 F :fxzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463 14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267 15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267 16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279 Orbital 8 9 10 11 1 F :px -0.1813 -0.0971 0.0000 5.3354 2 F :px 0.3370 0.1110 -0.0000 -2.5344 3 F :px -1.7582 -0.1351 -0.0000 -5.8713 4 F :px 0.2112 0.0478 -0.0000 -1.0791 5 F :dxz -0.1423 0.0008 0.0000 -0.0017 6 F :dxz -0.0361 -0.0464 -0.0000 -0.0586 7 F :dxz 0.4308 0.0154 -0.0000 -0.0083 8 F :fxxx 0.0193 -0.0002 0.0004 0.0437 9 F :fxyy 0.0193 -0.0002 -0.0011 0.0437 10 F :fxzz 0.0127 -0.0082 0.0000 0.0511 11 F :fxxx 0.2463 0.0215 -0.0004 0.5703 12 F :fxyy 0.2463 0.0215 0.0011 0.5703 13 F :fxzz 0.3421 0.0157 0.0000 0.5755 14 F :g500 -0.0916 0.1685 -0.1443 0.0109 15 F :g500 -0.0916 0.1685 0.4330 0.0109 16 F :g500 -0.0921 -0.2132 -0.0000 0.0039 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834 2 F :py -0.0039 0.4860 0.1866 -1.6379 -0.0686 0.0000 -1.2625 3 F :py -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128 4 F :py -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784 5 F :dyz -0.0005 -0.0005 0.0051 0.0014 -0.0180 0.0000 -0.0417 6 F :dyz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052 7 F :dyz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362 8 F :fxxy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718 9 F :fyyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718 10 F :fyzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675 11 F :fxxy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094 12 F :fyyy -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094 13 F :fyzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463 14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267 15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267 16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279 Orbital 8 9 10 11 1 F :py -0.1813 -0.0971 0.0000 5.3354 2 F :py 0.3370 0.1110 -0.0000 -2.5344 3 F :py -1.7582 -0.1351 -0.0000 -5.8713 4 F :py 0.2112 0.0478 -0.0000 -1.0791 5 F :dyz -0.1423 0.0008 0.0000 -0.0017 6 F :dyz -0.0361 -0.0464 -0.0000 -0.0586 7 F :dyz 0.4308 0.0154 -0.0000 -0.0083 8 F :fxxy 0.0193 -0.0002 -0.0011 0.0437 9 F :fyyy 0.0193 -0.0002 0.0004 0.0437 10 F :fyzz 0.0127 -0.0082 0.0000 0.0511 11 F :fxxy 0.2463 0.0215 0.0011 0.5703 12 F :fyyy 0.2463 0.0215 -0.0004 0.5703 13 F :fyzz 0.3421 0.0157 0.0000 0.5755 14 F :g500 -0.0916 0.1685 0.4330 0.0109 15 F :g500 -0.0916 0.1685 -0.1443 0.0109 16 F :g500 -0.0921 -0.2132 0.0000 0.0039 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 -0.0063 -0.1491 0.0025 -0.0000 -0.1817 0.0194 2 F :dxy 0.0591 -0.0099 -0.0398 -0.0020 0.0000 4.0108 -0.2663 3 F :dxy 0.7366 0.0029 0.4886 -0.0049 0.0000 0.1123 -0.0160 4 F :fxyz 0.0017 0.0688 -0.0020 0.0014 -0.0000 0.0462 0.8129 5 F :fxyz -0.0114 -0.7333 0.0496 0.0038 0.0000 -0.0162 -0.3463 6 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 -0.2041 -0.5077 0.0342 7 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 0.2041 -0.5077 0.0342 8 F :g500 -0.0145 -0.0028 -0.0979 0.4631 0.0000 -0.5096 0.0326 Orbital 8 1 F :dxy -3.7869 2 F :dxy 15.3360 3 F :dxy -0.4399 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6347 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0044 0.0018 0.0571 0.0725 -0.0000 -0.1550 2 F :s 0.0037 0.7030 -0.1002 0.0292 0.0993 -0.0000 -0.9276 3 F :s -0.0001 0.0106 -0.0185 -0.5570 -0.8829 -0.0000 1.4804 4 F :s -0.0014 -0.0041 0.0112 0.0843 -0.5948 0.0000 -1.8155 5 F :s -0.0016 -0.0088 -0.0268 1.8040 5.2818 0.0000 -1.7640 6 F :pz -0.0026 0.0418 0.6951 -0.2961 0.1787 0.0000 -0.4421 7 F :pz 0.0014 -0.0008 0.0237 0.3962 -0.5004 -0.0000 -1.0727 8 F :pz 0.0015 -0.0032 -0.1127 -1.8351 2.1471 -0.0000 4.5796 9 F :pz 0.0006 -0.0037 0.1763 1.0859 -2.0760 0.0000 -0.7787 10 F :dxx -0.0006 0.0021 -0.0011 -0.0210 -0.0267 -0.0033 0.0495 11 F :dyy -0.0006 0.0021 -0.0011 -0.0210 -0.0267 0.0033 0.0495 12 F :dzz -0.0001 0.0007 -0.0005 -0.0211 -0.0285 -0.0000 0.0519 13 F :dxx 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 -0.0334 0.0967 14 F :dyy 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 0.0334 0.0967 15 F :dzz -0.0009 0.0009 -0.0014 -0.0378 -0.0734 -0.0000 0.1223 16 F :dxx 0.0001 0.0041 -0.0096 -0.3464 -0.7234 -0.3762 0.6858 17 F :dyy 0.0001 0.0041 -0.0096 -0.3464 -0.7234 0.3762 0.6858 18 F :dzz 0.0001 0.0010 -0.0029 -0.3769 -0.7013 -0.0000 0.9888 19 F :fxxz -0.0000 0.0000 0.0007 0.0087 -0.0071 0.0009 -0.0187 20 F :fyyz -0.0000 0.0000 0.0007 0.0087 -0.0071 -0.0009 -0.0187 21 F :fzzz -0.0000 0.0001 0.0014 0.0085 -0.0071 -0.0000 -0.0210 22 F :fxxz -0.0001 0.0001 0.0133 0.1902 -0.2165 -0.0049 -0.5011 23 F :fyyz -0.0001 0.0001 0.0133 0.1902 -0.2165 0.0049 -0.5011 24 F :fzzz -0.0001 0.0005 0.0138 0.1894 -0.2177 -0.0000 -0.4895 25 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 0.0077 0.0194 26 F :g500 -0.0003 0.0009 -0.0006 -0.0142 -0.0188 -0.0000 0.0388 27 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 0.0076 0.0335 28 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 -0.0077 0.0194 29 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 -0.0076 0.0335 30 F :g500 0.0000 0.0001 -0.0000 -0.0064 -0.0098 -0.0000 0.0138 Orbital 8 9 10 11 12 1 F :s -0.1666 -0.0601 0.0000 0.0935 -0.2978 2 F :s -0.9465 -0.4175 0.0000 0.0848 -0.6408 3 F :s 1.9135 0.8041 -0.0000 -1.6612 4.0852 4 F :s -0.9028 -1.1898 0.0000 2.8328 -6.5079 5 F :s -6.1676 -0.7803 0.0000 0.7083 -2.3771 6 F :pz 0.1352 0.4358 0.0000 0.4342 0.4300 7 F :pz 0.7415 1.6591 -0.0000 -0.6137 -0.9174 8 F :pz -2.9512 -6.5191 0.0000 2.8523 4.8528 9 F :pz 1.6726 0.3281 -0.0000 -0.2472 -0.4482 10 F :dxx 0.0577 0.0212 -0.0052 -0.0689 0.1318 11 F :dyy 0.0577 0.0212 0.0052 -0.0689 0.1318 12 F :dzz 0.0516 0.0152 -0.0000 0.0061 0.1151 13 F :dxx 0.1629 0.0316 -0.0049 -0.1100 0.3067 14 F :dyy 0.1629 0.0316 0.0049 -0.1100 0.3067 15 F :dzz 0.1024 0.1270 -0.0000 -0.1690 0.3000 16 F :dxx 1.5081 0.2249 0.0105 -0.3218 1.0857 17 F :dyy 1.5081 0.2249 -0.0105 -0.3218 1.0857 18 F :dzz 0.8838 0.8948 -0.0000 -0.5640 1.1151 19 F :fxxz 0.0063 0.0235 -0.0321 -0.0362 -0.0482 20 F :fyyz 0.0063 0.0235 0.0321 -0.0362 -0.0482 21 F :fzzz 0.0098 0.0199 0.0000 -0.0182 -0.0497 22 F :fxxz 0.3170 0.6714 0.3692 -0.2738 -0.7337 23 F :fyyz 0.3170 0.6714 -0.3692 -0.2738 -0.7337 24 F :fzzz 0.3004 0.7364 -0.0000 -0.5581 -0.7165 25 F :g500 0.0173 0.0133 -0.0038 -0.0330 0.0489 26 F :g500 0.0345 0.0266 -0.0000 -0.0660 0.0979 27 F :g500 0.0424 0.0076 -0.0035 -0.0128 0.0875 28 F :g500 0.0173 0.0133 0.0038 -0.0330 0.0489 29 F :g500 0.0424 0.0076 0.0035 -0.0128 0.0875 30 F :g500 0.0261 -0.0034 -0.0000 0.0156 0.0377 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953 2 F :px -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489 3 F :px -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334 4 F :px -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740 5 F :dxz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359 6 F :dxz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087 7 F :dxz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070 8 F :fxxx 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695 9 F :fxyy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695 10 F :fxzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771 11 F :fxxx 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094 12 F :fxyy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094 13 F :fxzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906 14 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226 15 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226 16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210 Orbital 8 9 10 11 1 F :px 0.0763 -0.1340 0.0000 5.3014 2 F :px -0.2166 0.1429 -0.0000 -2.4587 3 F :px 1.0918 -0.1343 -0.0000 -6.0348 4 F :px 0.0307 0.0500 -0.0000 -1.0158 5 F :dxz 0.1532 -0.0089 0.0000 -0.0030 6 F :dxz 0.0117 -0.0650 -0.0000 0.0730 7 F :dxz -0.6618 0.0362 -0.0000 0.0057 8 F :fxxx -0.0083 0.0013 0.0005 0.0539 9 F :fxyy -0.0083 0.0013 -0.0016 0.0539 10 F :fxzz -0.0217 -0.0193 -0.0000 0.0039 11 F :fxxx -0.2183 0.0238 -0.0003 0.5884 12 F :fxyy -0.2183 0.0238 0.0009 0.5884 13 F :fxzz 0.0492 0.0161 0.0000 0.6007 14 F :g500 0.0928 -0.1584 -0.1443 -0.0128 15 F :g500 0.0928 -0.1584 0.4330 -0.0128 16 F :g500 0.1019 0.2232 0.0000 -0.0047 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953 2 F :py -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489 3 F :py -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334 4 F :py -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740 5 F :dyz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359 6 F :dyz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087 7 F :dyz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070 8 F :fxxy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695 9 F :fyyy 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695 10 F :fyzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771 11 F :fxxy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094 12 F :fyyy 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094 13 F :fyzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906 14 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226 15 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226 16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210 Orbital 8 9 10 11 1 F :py 0.0763 -0.1340 0.0000 5.3014 2 F :py -0.2166 0.1429 -0.0000 -2.4587 3 F :py 1.0918 -0.1343 -0.0000 -6.0348 4 F :py 0.0307 0.0500 -0.0000 -1.0158 5 F :dyz 0.1532 -0.0089 0.0000 -0.0030 6 F :dyz 0.0117 -0.0650 -0.0000 0.0730 7 F :dyz -0.6618 0.0362 -0.0000 0.0057 8 F :fxxy -0.0083 0.0013 -0.0016 0.0539 9 F :fyyy -0.0083 0.0013 0.0005 0.0539 10 F :fyzz -0.0217 -0.0193 -0.0000 0.0039 11 F :fxxy -0.2183 0.0238 0.0009 0.5884 12 F :fyyy -0.2183 0.0238 -0.0003 0.5884 13 F :fyzz 0.0492 0.0161 0.0000 0.6007 14 F :g500 0.0928 -0.1584 0.4330 -0.0128 15 F :g500 0.0928 -0.1584 -0.1443 -0.0128 16 F :g500 0.1019 0.2232 0.0000 -0.0047 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0105 -0.1541 -0.0054 -0.0000 -0.1879 0.0359 2 F :dxy 0.0668 -0.0098 -0.0289 -0.0014 0.0000 4.0061 -0.6137 3 F :dxy 0.7524 0.0210 0.5269 0.0071 0.0000 0.1221 -0.0278 4 F :fxyz -0.0018 -0.0642 0.0052 -0.0071 -0.0000 -0.1159 -0.8093 5 F :fxyz 0.0098 0.7384 -0.0722 -0.0001 0.0000 0.0469 0.3577 6 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 -0.2041 -0.5080 0.0788 7 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 0.2041 -0.5080 0.0788 8 F :g500 -0.0152 -0.0069 -0.1024 0.4624 0.0000 -0.5056 0.0728 Orbital 8 1 F :dxy -3.7901 2 F :dxy 15.3393 3 F :dxy -0.4593 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6364 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.31 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 -26.4516 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4515 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 : -199.2900295419407826 Iter. 1: Coupled cluster CC2 energy : -199.2899990321036512 Iter. 2: Coupled cluster CC2 energy : -199.3046630172021594 Iter. 3: Coupled cluster CC2 energy : -199.3100354562261316 Iter. 4: Coupled cluster CC2 energy : -199.3100065723684224 Iter. 5: Coupled cluster CC2 energy : -199.3099899606856695 Iter. 6: Coupled cluster CC2 energy : -199.3100069503409202 Iter. 7: Coupled cluster CC2 energy : -199.3100087084498000 Iter. 8: Coupled cluster CC2 energy : -199.3100081928944007 Iter. 9: Coupled cluster CC2 energy : -199.3100081663015146 Iter. 10: Coupled cluster CC2 energy : -199.3100081816429565 Iter. 11: Coupled cluster CC2 energy : -199.3100081834481045 CC2 energy converged to within 0.10D-07 is -199.310008183448 Final 2-norm of the CC vector function: 2.71766734D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6622461580 Total MP2 energy: -199.2900295419 Total CC2 energy: -199.3100081834 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no. 28 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 0.7902983686 21.5051125477 2 0.7975449323 21.7023015781 3 0.8231839368 22.3999743790 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.519709814877814 @@ 1 2 -198.512463251128679 @@ 1 3 -198.486824246676491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6656 % Double Excitation Contribution : 11.3344 % ||T1||/||T2|| : 2.7969 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 | | -0.656105 | | 3 3 | 1 1 | 70 | | 0.655978 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.077825 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.077803 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.191295 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.191254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.188325 Printed all double excitations greater than 0.067333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7692 % Double Excitation Contribution : 19.2308 % ||T1||/||T2|| : 2.0494 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 | | 0.226079 | | 2 2 | 1 1 | 55 | | -0.547684 | | 3 3 | 1 1 | 70 | | -0.547753 | | 5 5 | 1 1 | 85 | | 0.244800 | | 6 6 | 1 1 | 113 | | 0.197249 | | 7 7 | 1 1 | 128 | | 0.197262 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.262464 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.190884 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.190901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.179743 Printed all double excitations greater than 0.087706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8407 % Double Excitation Contribution : 24.1593 % ||T1||/||T2|| : 1.7718 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 | | 0.516804 | | 1 1 | 2 2 | 29 | | -0.250513 | | 2 2 | 1 1 | 55 | | -0.240627 | | 3 3 | 1 1 | 70 | | -0.240643 | | 5 5 | 1 1 | 85 | | -0.392237 | | 6 6 | 1 1 | 113 | | 0.265411 | | 7 7 | 1 1 | 128 | | 0.265415 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | -0.107785 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.415946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.174173 Printed all double excitations greater than 0.098304 -------------------------- 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 0.7612877633 20.7156938213 2 0.7804800907 21.2379436165 3 0.8107490110 22.0616028364 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.548720420156968 @@ 1 2 -198.529528092739412 @@ 1 3 -198.499259172439366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2188 % Double Excitation Contribution (+/-): 1.6306 % / 2.1506 % ||T1||/||T2|| : 5.0444 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 | | 0.675680 | | 3 3 | 1 1 | 70 | | 0.675680 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.076675 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.076675 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.088870 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.088870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2377 % Double Excitation Contribution (+/-): 1.9996 % / 2.7627 % ||T1||/||T2|| : 4.4719 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 | | -0.687935 | | 3 3 | 1 1 | 70 | | 0.687935 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.086949 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.086949 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.094920 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.094920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1772 % Double Excitation Contribution (+/-): 0.3684 % / 1.4544 % ||T1||/||T2|| : 7.3390 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 | | 0.609557 | | 5 5 | 1 1 | 85 | | -0.751728 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.067273 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.040344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027002 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0638123083 1.7364212397 2 0.6898375426 18.7714344142 3 0.7411884745 20.1687643513 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.246195875101364 @@ 2 2 -198.620170640847078 @@ 2 3 -198.568819708960916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9273 % Double Excitation Contribution : 9.0727 % ||T1||/||T2|| : 3.1658 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 | | 0.948819 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.250531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1947 % Double Excitation Contribution : 13.8053 % ||T1||/||T2|| : 2.4987 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 | | -0.840850 | | 5 6 | 2 1 | 82 | | 0.381262 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.161620 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.269119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185682 Printed all double excitations greater than 0.074311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4118 % Double Excitation Contribution : 7.5882 % ||T1||/||T2|| : 3.4897 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 | | 0.428796 | | 5 6 | 2 1 | 82 | | 0.854253 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.183395 | | 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.072168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192262 Printed all double excitations greater than 0.055094 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0337014195 0.9170622743 2 0.6794218466 18.4880089072 3 0.7220203918 19.6471742875 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.276306763953812 @@ 2 2 -198.630586336895163 @@ 2 3 -198.587987791690495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7830 % Double Excitation Contribution (+/-): 0.3667 % / 1.8503 % ||T1||/||T2|| : 6.6412 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 | | 0.982103 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.106199 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6618 % Double Excitation Contribution (+/-): 2.2232 % / 3.1150 % ||T1||/||T2|| : 4.2110 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 | | -0.950076 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.123489 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.053477 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054998 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.135403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2049 % Double Excitation Contribution (+/-): 1.5115 % / 2.2836 % ||T1||/||T2|| : 5.0348 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 | | 0.207411 | | 5 6 | 2 1 | 82 | | 0.951301 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.103824 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.111151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038962 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0638123083 1.7364212397 2 0.6898375426 18.7714344142 3 0.7411884745 20.1687643513 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.246195875101336 @@ 3 2 -198.620170640847050 @@ 3 3 -198.568819708960888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9273 % Double Excitation Contribution : 9.0727 % ||T1||/||T2|| : 3.1658 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 | | 0.948819 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.250531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1947 % Double Excitation Contribution : 13.8053 % ||T1||/||T2|| : 2.4987 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 | | -0.840850 | | 5 7 | 2 1 | 90 | | 0.381262 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.161620 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.269119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185682 Printed all double excitations greater than 0.074311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4118 % Double Excitation Contribution : 7.5882 % ||T1||/||T2|| : 3.4897 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 | | 0.428796 | | 5 7 | 2 1 | 90 | | 0.854253 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.183395 | | 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.072168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192262 Printed all double excitations greater than 0.055094 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0337014195 0.9170622743 2 0.6794218466 18.4880089072 3 0.7220203918 19.6471742875 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.276306763953784 @@ 3 2 -198.630586336895135 @@ 3 3 -198.587987791690495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7830 % Double Excitation Contribution (+/-): 0.3667 % / 1.8503 % ||T1||/||T2|| : 6.6412 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 | | 0.982103 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.106199 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6618 % Double Excitation Contribution (+/-): 2.2232 % / 3.1150 % ||T1||/||T2|| : 4.2110 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 | | -0.950076 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.123489 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.053477 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054998 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.135403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2049 % Double Excitation Contribution (+/-): 1.5115 % / 2.2836 % ||T1||/||T2|| : 5.0348 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 | | 0.207411 | | 5 7 | 2 1 | 90 | | 0.951301 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.103824 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.111151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038962 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7902996511 21.5051474483 2 0.7910511094 21.5255956672 3 0.8858902289 24.1062993875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.519708532301479 @@ 4 2 -198.518957074063678 @@ 4 3 -198.424117954509398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1291 % Double Excitation Contribution : 11.8709 % ||T1||/||T2|| : 2.7247 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 | | 0.653630 | | 3 2 | 1 1 | 17 | | 0.654476 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.077529 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.077624 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.190818 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.190568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.187754 Printed all double excitations greater than 0.068908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3662 % Double Excitation Contribution : 11.6338 % ||T1||/||T2|| : 2.7560 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 | | -0.655949 | | 3 2 | 1 1 | 17 | | 0.655973 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.076219 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.076220 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.190517 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.190509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.188007 Printed all double excitations greater than 0.068217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7435 % Double Excitation Contribution : 8.2565 % ||T1||/||T2|| : 3.3334 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 | | -0.657340 | | 7 6 | 1 1 | 55 | | -0.657527 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.155363 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.155409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191566 Printed all double excitations greater than 0.057468 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7804801357 21.2379448405 2 0.7909218398 21.5220780629 3 0.8722729104 23.7357533005 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.529528047756799 @@ 4 2 -198.519086343645938 @@ 4 3 -198.437735273062145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2376 % Double Excitation Contribution (+/-): 1.9996 % / 2.7627 % ||T1||/||T2|| : 4.4719 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 | | 0.687926 | | 3 2 | 1 1 | 17 | | 0.687943 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.086951 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.086949 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.094922 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.094919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6074 % Double Excitation Contribution (+/-): 2.2670 % / 3.1256 % ||T1||/||T2|| : 4.1886 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 | | -0.678929 | | 3 2 | 1 1 | 17 | | 0.678870 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.090460 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.090466 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.098526 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.098533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.046444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0779 % Double Excitation Contribution (+/-): 1.6270 % / 2.2951 % ||T1||/||T2|| : 4.9494 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 | | -0.686526 | | 7 6 | 1 1 | 55 | | -0.686594 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.076704 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.083427 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.076714 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.083437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039608 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4379093098 11.9161184784 2 0.7590372885 20.6544552867 3 0.7966827922 21.6788415534 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.872098873637100 @@ 5 2 -198.550970894959846 @@ 5 3 -198.513325391198975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1807 % Double Excitation Contribution : 3.8193 % ||T1||/||T2|| : 5.0183 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 | | 0.222684 | | 3 7 | 1 1 | 129 | | 0.222684 | | 5 1 | 1 2 | 29 | | 0.910360 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.049604 | | 5 1 1 1 | 2 2 1 2 | 2 29 | 4006 | 0.047880 | | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.039457 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.039456 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.049780 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.059482 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.049835 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.049832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7677 % Double Excitation Contribution : 10.2323 % ||T1||/||T2|| : 2.9619 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 | | 0.667037 | | 3 7 | 1 1 | 129 | | -0.667028 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.173669 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.173659 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.065678 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.065678 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073812 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189492 Printed all double excitations greater than 0.063976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5203 % Double Excitation Contribution : 12.4797 % ||T1||/||T2|| : 2.6482 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 | | -0.577753 | | 3 7 | 1 1 | 129 | | -0.577755 | | 5 1 | 2 2 | 30 | | 0.248346 | | 6 2 | 1 1 | 57 | | 0.226132 | | 7 3 | 1 1 | 72 | | 0.226135 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.181701 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.181699 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.097569 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.097571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.187105 Printed all double excitations greater than 0.070653 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0539281657 1.4674600375 2 0.7322347278 19.9251205090 3 0.7492740120 20.3887830201 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.256080017715675 @@ 5 2 -198.577773455684735 @@ 5 3 -198.560734171408853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5121 % Double Excitation Contribution (+/-): 0.1147 % / 0.3732 % ||T1||/||T2|| : 14.2809 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 | | 0.988296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.020582 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.017455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4120 % Double Excitation Contribution (+/-): 1.5868 % / 2.0011 % ||T1||/||T2|| : 5.1837 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 | | 0.684774 | | 3 7 | 1 1 | 129 | | 0.684889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.082752 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.082770 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.074471 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.074488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8202 % Double Excitation Contribution (+/-): 1.7412 % / 2.4386 % ||T1||/||T2|| : 4.7879 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 | | -0.690345 | | 3 7 | 1 1 | 129 | | 0.690473 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.086755 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.086769 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.079922 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.079932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195776 Printed all double excitations greater than 0.040889 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1016822614 2.7669150826 2 0.6593765002 17.9425472872 3 0.7662277428 20.8501175027 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.208325922038540 @@ 6 2 -198.650631683202562 @@ 6 3 -198.543780440610675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5362 % Double Excitation Contribution : 10.4638 % ||T1||/||T2|| : 2.9252 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 | | 0.941783 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.189247 Printed all double excitations greater than 0.064696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0310 % Double Excitation Contribution : 10.9690 % ||T1||/||T2|| : 2.8490 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 | | 0.927898 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.105969 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.244994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3767 % Double Excitation Contribution : 10.6233 % ||T1||/||T2|| : 2.9006 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 | | 0.918330 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.244756 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.083045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189078 Printed all double excitations greater than 0.065187 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0795260259 2.1640132456 2 0.6490765646 17.6622717814 3 0.7552882736 20.5524394009 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.230482157544486 @@ 6 2 -198.660931618834638 @@ 6 3 -198.554719909894629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5702 % Double Excitation Contribution (+/-): 0.3454 % / 2.0844 % ||T1||/||T2|| : 6.3369 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 | | 0.981448 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.115627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5581 % Double Excitation Contribution (+/-): 1.8282 % / 2.6136 % ||T1||/||T2|| : 4.6382 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 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.042175 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.043134 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.121674 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.111914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2670 % Double Excitation Contribution (+/-): 1.9208 % / 2.8123 % ||T1||/||T2|| : 4.4865 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 | | 0.963689 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.118574 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.128071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043511 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1016822614 2.7669150826 2 0.6593765002 17.9425472872 3 0.7662277428 20.8501175027 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.208325922038540 @@ 7 2 -198.650631683202533 @@ 7 3 -198.543780440610675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5362 % Double Excitation Contribution : 10.4638 % ||T1||/||T2|| : 2.9252 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 | | 0.941783 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.189247 Printed all double excitations greater than 0.064696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0310 % Double Excitation Contribution : 10.9690 % ||T1||/||T2|| : 2.8490 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 | | 0.927898 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.105969 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.244994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3767 % Double Excitation Contribution : 10.6233 % ||T1||/||T2|| : 2.9006 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 | | 0.918330 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.244756 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.083045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189078 Printed all double excitations greater than 0.065187 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0795260259 2.1640132456 2 0.6490765646 17.6622717814 3 0.7552882736 20.5524394009 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.230482157544486 @@ 7 2 -198.660931618834582 @@ 7 3 -198.554719909894629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5702 % Double Excitation Contribution (+/-): 0.3454 % / 2.0844 % ||T1||/||T2|| : 6.3369 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 | | 0.981448 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.115627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5581 % Double Excitation Contribution (+/-): 1.8282 % / 2.6136 % ||T1||/||T2|| : 4.6382 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 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.042175 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.043134 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.121674 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.111914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2670 % Double Excitation Contribution (+/-): 1.9208 % / 2.8123 % ||T1||/||T2|| : 4.4865 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 | | 0.963689 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.118574 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.128071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043511 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 70 1 7.60309901D-01 2.22957503D-04 *** CCRED WARNING **** COMPLEX VALUE. 2 7.60309901D-01-2.22957503D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.76030990 2 0.76030990 3 0.91686248 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 2.229575D-04 2 -2.229575D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7590377931 20.6544690193 2 0.7601719899 20.6853320821 3 0.9158734534 24.9221844272 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.550970390298119 @@ 8 2 -198.549836193573213 @@ 8 3 -198.394134730083522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7679 % Double Excitation Contribution : 10.2321 % ||T1||/||T2|| : 2.9620 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 | | 0.667036 | | 3 6 | 1 1 | 55 | | 0.667031 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.173660 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.173662 | | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.065680 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.065676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.189492 Printed all double excitations greater than 0.063975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9015 % Double Excitation Contribution : 10.0985 % ||T1||/||T2|| : 2.9837 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 | | 0.667437 | | 3 6 | 1 1 | 55 | | -0.667552 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.173791 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.173762 | | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.065767 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.065756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.189633 Printed all double excitations greater than 0.063556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2265 % Double Excitation Contribution : 9.7735 % ||T1||/||T2|| : 3.0384 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 | | -0.662220 | | 7 2 | 1 1 | 17 | | -0.662848 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.175630 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.175455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7492765922 20.3888532296 2 0.7603307122 20.6896511369 3 0.9044883084 24.6123788720 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.560731591258701 @@ 8 2 -198.549677471225351 @@ 8 3 -198.405519875093717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8204 % Double Excitation Contribution (+/-): 1.7411 % / 2.4385 % ||T1||/||T2|| : 4.7881 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 | | 0.690435 | | 3 6 | 1 1 | 55 | | 0.690384 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.086755 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.086762 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.079921 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.079927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195776 Printed all double excitations greater than 0.040888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4064 % Double Excitation Contribution (+/-): 1.9135 % / 2.6801 % ||T1||/||T2|| : 4.5574 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 | | 0.687664 | | 3 6 | 1 1 | 55 | | -0.687746 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.089503 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.089494 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.082558 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.082549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4919 % Double Excitation Contribution (+/-): 1.8807 % / 2.6274 % ||T1||/||T2|| : 4.6024 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 | | 0.686592 | | 7 2 | 1 1 | 17 | | 0.686608 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.083810 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.091715 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.083808 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.091714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042464 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 : -199.3100081834481045 Iter. 1: Coupled cluster CCSD energy : -199.2575703814703161 Iter. 2: Coupled cluster CCSD energy : -199.2724336328351455 Iter. 3: Coupled cluster CCSD energy : -199.2860408494304068 Iter. 4: Coupled cluster CCSD energy : -199.2876239314815905 Iter. 5: Coupled cluster CCSD energy : -199.2879195592150552 Iter. 6: Coupled cluster CCSD energy : -199.2880166327587972 Iter. 7: Coupled cluster CCSD energy : -199.2880247150296498 Iter. 8: Coupled cluster CCSD energy : -199.2879789107761894 Iter. 9: Coupled cluster CCSD energy : -199.2879722567876968 Iter. 10: Coupled cluster CCSD energy : -199.2879707523133277 Iter. 11: Coupled cluster CCSD energy : -199.2879693236638161 Iter. 12: Coupled cluster CCSD energy : -199.2879699551134536 Iter. 13: Coupled cluster CCSD energy : -199.2879694578297745 Iter. 14: Coupled cluster CCSD energy : -199.2879696804885441 Iter. 15: Coupled cluster CCSD energy : -199.2879696705520018 CCSD energy converged to within 0.10D-07 is -199.287969670552 Final 2-norm of the CC vector function: 7.22543657D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6622461580 Total RSTAR energy: -199.3100081834 Total CCSD energy: -199.2879696706 +--------------------------------------------+ ! 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 0.2308529324 6.2818278403 2 0.2324915971 6.3264181753 3 0.5731651772 15.5966178528 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.057116738124705 @@ 1 2 -199.055478073415259 @@ 1 3 -198.714804493344985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0931 % Double Excitation Contribution : 99.9069 % ||T1||/||T2|| : 0.0305 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 | | 0.014682 | | 3 3 | 1 1 | 70 | | -0.014682 | | 6 6 | 1 1 | 113 | | -0.013324 | | 7 7 | 1 1 | 128 | | 0.013324 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535282 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.535282 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.439406 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.439406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.006103 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1060 % Double Excitation Contribution : 99.8940 % ||T1||/||T2|| : 0.0326 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 | | 0.014618 | | 3 3 | 1 1 | 70 | | 0.014618 | | 5 5 | 1 1 | 85 | | 0.010458 | | 6 6 | 1 1 | 113 | | -0.013631 | | 7 7 | 1 1 | 128 | | -0.013631 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.530751 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.530751 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.444672 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.444671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.006512 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1732 % Double Excitation Contribution : 87.8268 % ||T1||/||T2|| : 0.3723 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 | | 0.086781 | | 1 1 | 2 2 | 29 | | -0.200536 | | 1 1 | 3 2 | 30 | | -0.130012 | | 5 5 | 1 1 | 85 | | -0.219353 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.880084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.069780 Printed all double excitations greater than 0.187432 -------------------------- 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 0.7862196520 21.3941250253 2 0.7989582285 21.7407593230 3 0.8235043284 22.4086926793 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.501750018503770 @@ 1 2 -198.489011442068119 @@ 1 3 -198.464465342129500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5095 % Double Excitation Contribution (+/-): 0.3048 % / 2.1857 % ||T1||/||T2|| : 6.2572 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 | | -0.221462 | | 2 2 | 1 1 | 55 | | 0.499587 | | 3 3 | 1 1 | 70 | | 0.499587 | | 5 5 | 1 1 | 85 | | 0.530062 | | 6 6 | 1 1 | 113 | | 0.243037 | | 7 7 | 1 1 | 128 | | 0.243037 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.038251 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.038251 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.073975 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051778 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3582 % Double Excitation Contribution (+/-): 0.3440 % / 2.2978 % ||T1||/||T2|| : 6.0706 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 | | 0.530041 | | 2 2 | 1 1 | 55 | | 0.413580 | | 3 3 | 1 1 | 70 | | 0.413580 | | 5 5 | 1 1 | 85 | | -0.504418 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.087129 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.059126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7360 % Double Excitation Contribution (+/-): 0.2993 % / 1.9647 % ||T1||/||T2|| : 6.5704 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 | | -0.651100 | | 3 3 | 1 1 | 70 | | 0.651100 | | 6 6 | 1 1 | 113 | | -0.247453 | | 7 7 | 1 1 | 128 | | 0.247453 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.044294 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.044294 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.065056 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197723 Printed all double excitations greater than 0.030093 ******************************************************************************* -------------------------- 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 0.0497595009 1.3540248979 2 0.5818387254 15.8326371054 3 0.7536235949 20.5071411907 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.238210169623216 @@ 2 2 -198.706130945139279 @@ 2 3 -198.534346075645800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4083 % Double Excitation Contribution : 16.5917 % ||T1||/||T2|| : 2.2421 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 | | 0.908257 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.377593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.182656 Printed all double excitations greater than 0.081466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2067 % Double Excitation Contribution : 83.7933 % ||T1||/||T2|| : 0.4398 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 | | -0.125439 | | 5 6 | 1 1 | 81 | | 0.362684 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.871246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.080515 Printed all double excitations greater than 0.183077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6131 % Double Excitation Contribution : 7.3869 % ||T1||/||T2|| : 3.5408 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 | | 0.854954 | | 5 6 | 2 1 | 82 | | 0.433661 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.095775 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.156880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054358 ******************************************************************************* -------------------------- 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 0.0260198690 0.7080366520 2 0.5080418595 13.8245222349 3 0.7209444578 19.6178966357 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.261949801568022 @@ 2 2 -198.779927811005791 @@ 2 3 -198.567025212733512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4892 % Double Excitation Contribution (+/-): 0.1421 % / 3.3687 % ||T1||/||T2|| : 5.2425 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 | | 0.974717 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.163623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6974 % Double Excitation Contribution (+/-): 2.5933 % / 64.7093 % ||T1||/||T2|| : 0.6970 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 | | -0.215473 | | 1 2 | 3 1 | 33 | | -0.124190 | | 5 6 | 1 1 | 81 | | 0.491900 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.768284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.114363 Printed all double excitations greater than 0.164076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5783 % Double Excitation Contribution (+/-): 0.3138 % / 2.1080 % ||T1||/||T2|| : 6.3476 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 | | -0.833460 | | 5 6 | 2 1 | 82 | | -0.514661 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.065065 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.043017 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.070820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031124 ******************************************************************************* -------------------------- 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 0.0497595009 1.3540248979 2 0.5818387254 15.8326371054 3 0.7536235949 20.5071411907 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.238210169623187 @@ 3 2 -198.706130945139307 @@ 3 3 -198.534346075645800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4083 % Double Excitation Contribution : 16.5917 % ||T1||/||T2|| : 2.2421 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 | | 0.908257 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.377593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.182656 Printed all double excitations greater than 0.081466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2067 % Double Excitation Contribution : 83.7933 % ||T1||/||T2|| : 0.4398 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 | | -0.125439 | | 5 7 | 1 1 | 89 | | 0.362684 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.871246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.080515 Printed all double excitations greater than 0.183077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6131 % Double Excitation Contribution : 7.3869 % ||T1||/||T2|| : 3.5408 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 | | 0.854954 | | 5 7 | 2 1 | 90 | | 0.433661 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.095775 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.156880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054358 ******************************************************************************* -------------------------- 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 0.0260198690 0.7080366520 2 0.5080418595 13.8245222349 3 0.7209444578 19.6178966357 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.261949801568022 @@ 3 2 -198.779927811005791 @@ 3 3 -198.567025212733512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4892 % Double Excitation Contribution (+/-): 0.1421 % / 3.3687 % ||T1||/||T2|| : 5.2425 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 | | 0.974717 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.163623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6974 % Double Excitation Contribution (+/-): 2.5933 % / 64.7093 % ||T1||/||T2|| : 0.6970 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 | | -0.215473 | | 1 3 | 3 1 | 41 | | -0.124190 | | 5 7 | 1 1 | 89 | | 0.491900 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.768284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.114363 Printed all double excitations greater than 0.164076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5783 % Double Excitation Contribution (+/-): 0.3138 % / 2.1080 % ||T1||/||T2|| : 6.3476 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 | | -0.833460 | | 5 7 | 2 1 | 90 | | -0.514661 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.065065 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.043017 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.070820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031124 ******************************************************************************* -------------------------- 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 0.2308520124 6.2818028040 2 0.7185745755 19.5534088563 3 0.8454443487 23.0057109994 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.057117658189867 @@ 4 2 -198.569395095095047 @@ 4 3 -198.442525321897620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0475 % Double Excitation Contribution : 99.9525 % ||T1||/||T2|| : 0.0218 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 | | -0.010485 | | 3 2 | 1 1 | 17 | | -0.010485 | | 6 7 | 1 1 | 70 | | 0.009515 | | 7 6 | 1 1 | 55 | | 0.009515 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.764648 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.627647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004358 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6653 % Double Excitation Contribution : 99.3347 % ||T1||/||T2|| : 0.0818 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 | | -0.048420 | | 3 2 | 1 1 | 17 | | -0.048420 | | 6 7 | 1 1 | 70 | | -0.029200 | | 7 6 | 1 1 | 55 | | -0.029200 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.598377 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.734853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.016313 Printed all double excitations greater than 0.199334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3156 % Double Excitation Contribution : 7.6844 % ||T1||/||T2|| : 3.4660 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 | | -0.650025 | | 3 2 | 1 1 | 17 | | 0.650033 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.079440 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.079439 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.133653 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.133651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055441 ******************************************************************************* -------------------------- 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 0.2287950361 6.2258296315 2 0.6357154487 17.2986973218 3 0.8235046067 22.4087002506 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.059174634492706 @@ 4 2 -198.652254221888683 @@ 4 3 -198.464465063887900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1820 % Double Excitation Contribution (+/-): 0.0681 % / 99.7500 % ||T1||/||T2|| : 0.0427 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 | | 0.019787 | | 3 2 | 1 1 | 17 | | -0.019787 | | 6 7 | 1 1 | 70 | | -0.019243 | | 7 6 | 1 1 | 55 | | 0.019243 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.778076 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.609111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008532 Printed all double excitations greater than 0.199818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2470 % Double Excitation Contribution (+/-): 0.0991 % / 98.6538 % ||T1||/||T2|| : 0.1124 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 | | 0.064799 | | 3 2 | 1 1 | 17 | | -0.064799 | | 6 7 | 1 1 | 70 | | 0.040190 | | 7 6 | 1 1 | 55 | | -0.040190 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.578042 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.747281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.022334 Printed all double excitations greater than 0.198749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7361 % Double Excitation Contribution (+/-): 0.2992 % / 1.9647 % ||T1||/||T2|| : 6.5705 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 | | 0.651103 | | 3 2 | 1 1 | 17 | | 0.651103 | | 6 7 | 1 1 | 70 | | 0.247445 | | 7 6 | 1 1 | 55 | | 0.247445 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.044304 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.044304 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.065048 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.065048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197723 Printed all double excitations greater than 0.030092 ******************************************************************************* -------------------------- 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 0.4363241483 11.8729840401 2 0.7134646149 19.4143597560 3 0.7553959477 20.5553693624 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.851645522230456 @@ 5 2 -198.574505055660268 @@ 5 3 -198.532573722893318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1269 % Double Excitation Contribution : 7.8731 % ||T1||/||T2|| : 3.4208 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 | | 0.210783 | | 3 7 | 1 1 | 129 | | 0.210783 | | 5 1 | 1 2 | 29 | | 0.890492 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.100671 | | 5 1 1 1 | 2 2 1 2 | 2 29 | 4006 | 0.081004 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.087700 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.114119 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.114119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191966 Printed all double excitations greater than 0.056118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9253 % Double Excitation Contribution : 99.0747 % ||T1||/||T2|| : 0.0966 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 | | -0.061066 | | 3 7 | 1 1 | 129 | | 0.061066 | | 6 2 | 1 1 | 57 | | -0.027512 | | 7 3 | 1 1 | 72 | | 0.027512 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.668918 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.668918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.019238 Printed all double excitations greater than 0.199073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9508 % Double Excitation Contribution : 93.0492 % ||T1||/||T2|| : 0.2733 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 | | 0.226314 | | 5 1 | 1 2 | 29 | | 0.116660 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.634130 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.634130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.052729 Printed all double excitations greater than 0.192924 ******************************************************************************* -------------------------- 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 0.0293003067 0.7973019041 2 0.2354277672 6.4063154271 3 0.2362218230 6.4279227832 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.258669363813482 @@ 5 2 -199.052541903347418 @@ 5 3 -199.051747847597198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5257 % Double Excitation Contribution (+/-): 0.1030 % / 0.3713 % ||T1||/||T2|| : 14.4856 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 | | 0.988384 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003101 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007794 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.006580 | | 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010055 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.007888 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004729 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005757 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005650 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007439 | | 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.002999 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010051 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.009318 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004130 | | 5 1 1 1 | 1 3 1 2 | 1 30 | (-) 4148 | -0.002955 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004010 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004010 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006220 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009342 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011227 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005140 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004137 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005116 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003866 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003780 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007439 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005844 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002810 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003377 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003780 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003074 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.002987 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002837 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002779 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003115 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.003936 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002779 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003115 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.003936 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003836 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006588 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003149 | | 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.004057 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003836 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006588 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003149 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005437 | | 5 2 1 2 | 23 9 1 1 | 23 63 | (-) 8889 | 0.002931 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003374 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004596 | | 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003192 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003050 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003953 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003190 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003347 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005437 | | 5 3 1 3 | 8 9 1 1 | 8 78 | (-) 11019 | 0.002931 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003374 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004596 | | 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003192 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003050 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003953 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003190 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003347 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003776 | | 7 5 3 5 | 11 6 1 1 | 82 90 | (-) 12809 | -0.002772 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002825 | | 1 5 5 5 | 1 2 1 1 | 87 86 | (-) 12242 | -0.003004 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003371 | | 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002922 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005773 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003749 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004949 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003581 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004778 | | 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003148 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (+) 16359 | -0.002807 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003605 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003001 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003781 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003810 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003199 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006265 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005773 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003749 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004949 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003581 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004778 | | 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003148 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (+) 18489 | -0.002807 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003605 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003001 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003781 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003199 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006265 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003810 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006707 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003035 | | 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003075 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004212 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003286 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007827 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003888 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003069 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003050 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003432 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003559 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006707 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003035 | | 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003075 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004212 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003286 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007827 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003888 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003069 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003050 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003432 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.002755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2037 % Double Excitation Contribution (+/-): 0.0666 % / 99.7297 % ||T1||/||T2|| : 0.0452 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 | | 0.024751 | | 3 7 | 1 1 | 129 | | -0.024751 | | 6 2 | 1 1 | 57 | | -0.016055 | | 7 3 | 1 1 | 72 | | 0.016055 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699021 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.009026 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2602 % Double Excitation Contribution (+/-): 0.0662 % / 99.6737 % ||T1||/||T2|| : 0.0511 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 | | -0.024828 | | 3 7 | 1 1 | 129 | | -0.024828 | | 5 1 | 1 2 | 29 | | -0.021601 | | 6 2 | 1 1 | 57 | | 0.016101 | | 7 3 | 1 1 | 72 | | 0.016101 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698798 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.010201 Printed all double excitations greater than 0.199740 ******************************************************************************* -------------------------- 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 0.0764813840 2.0811643257 2 0.5536234318 15.0648599100 3 0.7167029163 19.5024784196 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.211488286524514 @@ 6 2 -198.734346238765255 @@ 6 3 -198.571266754261643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3736 % Double Excitation Contribution : 21.6264 % ||T1||/||T2|| : 1.9037 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 | | 0.880598 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.438227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.177058 Printed all double excitations greater than 0.093008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5011 % Double Excitation Contribution : 78.4989 % ||T1||/||T2|| : 0.5234 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 | | -0.129813 | | 5 2 | 1 1 | 31 | | 0.429201 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.839138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.092738 Printed all double excitations greater than 0.177199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7149 % Double Excitation Contribution : 7.2851 % ||T1||/||T2|| : 3.5674 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 | | 0.934192 | | 5 2 | 2 1 | 32 | | 0.198615 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.164355 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.083906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192577 Printed all double excitations greater than 0.053982 ******************************************************************************* -------------------------- 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 0.0653166601 1.7773567329 2 0.4732978898 12.8790907250 3 0.6962861712 18.9469105239 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.222653010465422 @@ 6 2 -198.814671780756669 @@ 6 3 -198.591683499377183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2563 % Double Excitation Contribution (+/-): 0.1178 % / 4.6259 % ||T1||/||T2|| : 4.4811 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 | | 0.968959 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.198931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195199 Printed all double excitations greater than 0.043560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0765 % Double Excitation Contribution (+/-): 1.8199 % / 56.1036 % ||T1||/||T2|| : 0.8523 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 | | -0.219025 | | 5 2 | 1 1 | 31 | | 0.579588 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.711750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.129733 Printed all double excitations greater than 0.152215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7208 % Double Excitation Contribution (+/-): 0.3986 % / 1.8806 % ||T1||/||T2|| : 6.5479 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 | | 0.937281 | | 5 2 | 2 1 | 32 | | 0.284714 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.031350 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.079389 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.041038 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.050275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.030194 ******************************************************************************* -------------------------- 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 0.0764813840 2.0811643257 2 0.5536234318 15.0648599100 3 0.7167029163 19.5024784196 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.211488286524514 @@ 7 2 -198.734346238765255 @@ 7 3 -198.571266754261643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3736 % Double Excitation Contribution : 21.6264 % ||T1||/||T2|| : 1.9037 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 | | 0.880598 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.438227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.177058 Printed all double excitations greater than 0.093008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5011 % Double Excitation Contribution : 78.4989 % ||T1||/||T2|| : 0.5234 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 | | -0.129813 | | 5 3 | 1 1 | 39 | | 0.429201 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.839138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.092738 Printed all double excitations greater than 0.177199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7149 % Double Excitation Contribution : 7.2851 % ||T1||/||T2|| : 3.5674 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 | | 0.934192 | | 5 3 | 2 1 | 40 | | 0.198615 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.164355 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.083906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192577 Printed all double excitations greater than 0.053982 ******************************************************************************* -------------------------- 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 0.0653166601 1.7773567329 2 0.4732978898 12.8790907250 3 0.6962861712 18.9469105239 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.222653010465422 @@ 7 2 -198.814671780756640 @@ 7 3 -198.591683499377154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2563 % Double Excitation Contribution (+/-): 0.1178 % / 4.6259 % ||T1||/||T2|| : 4.4811 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 | | 0.968959 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.198931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195199 Printed all double excitations greater than 0.043560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0765 % Double Excitation Contribution (+/-): 1.8199 % / 56.1036 % ||T1||/||T2|| : 0.8523 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 | | -0.219025 | | 5 3 | 1 1 | 39 | | 0.579588 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.711750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.129733 Printed all double excitations greater than 0.152215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7208 % Double Excitation Contribution (+/-): 0.3986 % / 1.8806 % ||T1||/||T2|| : 6.5479 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 | | 0.937281 | | 5 3 | 2 1 | 40 | | 0.284714 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.031350 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.079389 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.041038 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.050275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.030194 ******************************************************************************* -------------------------- 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 0.2341675384 6.3720228561 2 0.7134645205 19.4143571877 3 0.8109616237 22.0673883213 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.053802132181772 @@ 8 2 -198.574505150046377 @@ 8 3 -198.477008046877984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0515 % Double Excitation Contribution : 99.9485 % ||T1||/||T2|| : 0.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.012445 | | 3 6 | 1 1 | 55 | | 0.012445 | | 6 3 | 1 1 | 32 | | 0.008113 | | 7 2 | 1 1 | 17 | | -0.008113 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699751 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.004539 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9255 % Double Excitation Contribution : 99.0745 % ||T1||/||T2|| : 0.0967 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 | | 0.061073 | | 3 6 | 1 1 | 55 | | 0.061073 | | 6 3 | 1 1 | 32 | | 0.027517 | | 7 2 | 1 1 | 17 | | 0.027518 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.668916 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.668916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.019241 Printed all double excitations greater than 0.199072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7153 % Double Excitation Contribution : 7.2847 % ||T1||/||T2|| : 3.5676 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 | | 0.669232 | | 3 6 | 1 1 | 55 | | 0.669198 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.125305 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.125311 | | 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.066987 | | 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.066990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053980 ******************************************************************************* -------------------------- 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 0.2354278413 6.4063174436 2 0.6293433092 17.1253025865 3 0.7934109187 21.5898093449 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.052541829241193 @@ 8 2 -198.658626361357420 @@ 8 3 -198.494558751861604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2037 % Double Excitation Contribution (+/-): 0.0666 % / 99.7298 % ||T1||/||T2|| : 0.0452 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 | | -0.024751 | | 3 6 | 1 1 | 55 | | -0.024751 | | 6 3 | 1 1 | 32 | | 0.016055 | | 7 2 | 1 1 | 17 | | 0.016055 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699021 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.009026 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3573 % Double Excitation Contribution (+/-): 0.1006 % / 98.5421 % ||T1||/||T2|| : 0.1173 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 | | -0.069617 | | 3 6 | 1 1 | 55 | | 0.069617 | | 6 3 | 1 1 | 32 | | -0.038868 | | 7 2 | 1 1 | 17 | | 0.038868 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.667309 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.667309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.023301 Printed all double excitations greater than 0.198638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9502 % Double Excitation Contribution (+/-): 0.3539 % / 1.6959 % ||T1||/||T2|| : 6.9128 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 | | 0.678123 | | 3 6 | 1 1 | 55 | | 0.678123 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061519 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061519 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.030635 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.033995 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.030635 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.033995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 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 : -199.2879696705520018 Iter. 1: Coupled cluster CC3 energy : -199.3252018172375415 Iter. 2: Coupled cluster CC3 energy : -199.3197855221665975 Iter. 3: Coupled cluster CC3 energy : -199.3257474825840916 Iter. 4: Coupled cluster CC3 energy : -199.3263912119383576 Iter. 5: Coupled cluster CC3 energy : -199.3263105464280898 Iter. 6: Coupled cluster CC3 energy : -199.3263779144116086 Iter. 7: Coupled cluster CC3 energy : -199.3263513306091852 Iter. 8: Coupled cluster CC3 energy : -199.3263464801760563 Iter. 9: Coupled cluster CC3 energy : -199.3263569276885789 Iter. 10: Coupled cluster CC3 energy : -199.3263540346472098 Iter. 11: Coupled cluster CC3 energy : -199.3263591429691814 Iter. 12: Coupled cluster CC3 energy : -199.3263592521302314 Iter. 13: Coupled cluster CC3 energy : -199.3263608632038313 Iter. 14: Coupled cluster CC3 energy : -199.3263583586286813 Iter. 15: Coupled cluster CC3 energy : -199.3263588401760842 Iter. 16: Coupled cluster CC3 energy : -199.3263592019030170 Iter. 17: Coupled cluster CC3 energy : -199.3263594135833046 Iter. 18: Coupled cluster CC3 energy : -199.3263593906813469 Iter. 19: Coupled cluster CC3 energy : -199.3263594624770576 Iter. 20: Coupled cluster CC3 energy : -199.3263594646879824 CC3 energy converged to within 0.10D-07 is -199.326359464688 Final 2-norm of the CC vector function: 3.07052442D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6622461580 Total RSTAR energy: -199.2879696706 Total CC3 energy: -199.3263594647 +--------------------------------------------+ ! 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= 0.573165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0910685599 2.4781015718 2 0.0938287211 2.5532093801 3 0.4566437341 12.4259080948 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.235290904826911 @@ 1 2 -199.232530743575950 @@ 1 3 -198.869715730618566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0490 % Double Excitation Contribution : 99.9510 % ||T1||/||T2|| : 0.0221 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 | | 0.009606 | | 3 3 | 1 1 | 70 | | -0.009606 | | 6 6 | 1 1 | 113 | | -0.009477 | | 6 6 | 5 1 | 117 | | 0.004763 | | 7 7 | 1 1 | 128 | | 0.009477 | | 7 7 | 5 1 | 132 | | -0.004763 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.547318 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.547318 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.424407 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.424407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.004429 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0573 % Double Excitation Contribution : 99.9427 % ||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 | | 0.009676 | | 3 3 | 1 1 | 70 | | 0.009676 | | 5 5 | 1 1 | 85 | | 0.007977 | | 6 6 | 1 1 | 113 | | -0.009737 | | 7 7 | 1 1 | 128 | | -0.009737 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.536358 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.536358 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.437902 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.437902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004789 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4246 % Double Excitation Contribution : 93.5754 % ||T1||/||T2|| : 0.2620 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 | | 0.056341 | | 1 1 | 2 2 | 29 | | -0.138820 | | 1 1 | 3 2 | 30 | | -0.101994 | | 5 5 | 1 1 | 85 | | -0.164121 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.816585 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.250428 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.250428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.050694 Printed all double excitations greater than 0.193469 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= 0.456644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094455 2.570241 2 0.097156 2.643761 3 0.461185 12.549475 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= 0.461185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094326 2.566749 2 0.097032 2.640374 3 0.461014 12.544836 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= 0.461014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094331 2.566878 2 0.097037 2.640501 3 0.461020 12.544981 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.865339875690694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0502 % Double Excitation Contribution : 99.9498 % ||T1||/||T2|| : 0.0224 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 | | 0.009771 | | 3 3 | 1 1 | 70 | | -0.009771 | | 6 6 | 1 1 | 113 | | -0.009606 | | 6 6 | 5 1 | 117 | | 0.004764 | | 7 7 | 1 1 | 128 | | 0.009606 | | 7 7 | 5 1 | 132 | | -0.004764 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546513 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.546513 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.425297 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.425297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.004481 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 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 | | 0.009846 | | 3 3 | 1 1 | 70 | | 0.009846 | | 5 5 | 1 1 | 85 | | 0.007998 | | 6 6 | 1 1 | 113 | | -0.009870 | | 7 7 | 1 1 | 128 | | -0.009870 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535923 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.535923 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.438301 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.438301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004841 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5856 % Double Excitation Contribution : 93.4144 % ||T1||/||T2|| : 0.2655 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 | | 0.057071 | | 1 1 | 2 2 | 29 | | -0.141361 | | 1 1 | 3 2 | 30 | | -0.103331 | | 5 5 | 1 1 | 85 | | -0.165503 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.823303 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.242159 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.242159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.051325 Printed all double excitations greater than 0.193302 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= 0.097037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103849 2.825879 2 0.106413 2.895650 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= 0.106413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103622 2.819706 2 0.106190 2.889574 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= 0.106190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103628 2.819851 2 0.106195 2.889717 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 -199.220164307375711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0533 % Double Excitation Contribution : 99.9467 % ||T1||/||T2|| : 0.0231 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 | | 0.010192 | | 3 3 | 1 1 | 70 | | -0.010192 | | 6 6 | 1 1 | 113 | | -0.009947 | | 6 6 | 5 1 | 117 | | 0.004770 | | 7 7 | 1 1 | 128 | | 0.009947 | | 7 7 | 5 1 | 132 | | -0.004770 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.544528 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.544528 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.427469 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.427469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.004617 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010277 | | 3 3 | 1 1 | 70 | | 0.010277 | | 5 5 | 1 1 | 85 | | 0.008085 | | 6 6 | 1 1 | 113 | | -0.010184 | | 7 7 | 1 1 | 128 | | -0.010184 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.534837 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.534837 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.439291 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.439291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.004972 Printed all double excitations greater than 0.199938 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103689 2.821518 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.222670565442257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0533 % Double Excitation Contribution : 99.9467 % ||T1||/||T2|| : 0.0231 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 | | 0.010192 | | 3 3 | 1 1 | 70 | | -0.010192 | | 6 6 | 1 1 | 113 | | -0.009947 | | 6 6 | 5 1 | 117 | | 0.004770 | | 7 7 | 1 1 | 128 | | 0.009947 | | 7 7 | 5 1 | 132 | | -0.004770 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.544528 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.544528 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.427469 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.427469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.004617 Printed all double excitations greater than 0.199947 -------------------------- 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= 0.823504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7736765310 21.0528093385 2 0.7837781430 21.3276881838 3 0.7961530054 21.6644253207 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.552682933715090 @@ 1 2 -198.542581321717108 @@ 1 3 -198.530206459258011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.6930 % Double Excitation Contribution (+/-): 19.8295 % / 39.4775 % ||T1||/||T2|| : 0.8283 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 | | -0.163065 | | 2 2 | 1 1 | 55 | | 0.175838 | | 3 3 | 1 1 | 70 | | 0.175838 | | 5 5 | 1 1 | 85 | | 0.540797 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.306090 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.280743 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.306090 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.280743 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.300886 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.300886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.127582 Printed all double excitations greater than 0.154022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3349 % Double Excitation Contribution (+/-): 0.9899 % / 7.6752 % ||T1||/||T2|| : 3.2466 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 | | 0.527984 | | 3 3 | 1 1 | 70 | | 0.527984 | | 5 5 | 1 1 | 85 | | 0.423928 | | 6 6 | 1 1 | 113 | | 0.254278 | | 7 7 | 1 1 | 128 | | 0.254278 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091654 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.090279 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091654 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.090279 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.076493 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067186 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067186 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.087155 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.087155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8142 % Double Excitation Contribution (+/-): 0.9130 % / 5.2728 % ||T1||/||T2|| : 3.8944 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 | | 0.553669 | | 2 2 | 1 1 | 55 | | 0.343960 | | 3 3 | 1 1 | 70 | | 0.343960 | | 5 5 | 1 1 | 85 | | -0.566801 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.059225 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.050463 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.059225 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.050463 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.132022 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.078083 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.054061 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.054061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049743 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= 0.796153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774587 21.077589 2 0.784012 21.334042 3 0.796369 21.670316 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= 0.796369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774580 21.077407 2 0.784011 21.334022 3 0.796369 21.670292 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 -198.529990865124688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4497 % Double Excitation Contribution (+/-): 18.5735 % / 36.9768 % ||T1||/||T2|| : 0.8945 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 | | -0.171827 | | 2 2 | 1 1 | 55 | | 0.193652 | | 3 3 | 1 1 | 70 | | 0.193652 | | 5 5 | 1 1 | 85 | | 0.556537 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.296047 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.270300 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.296047 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.270300 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.289894 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.289894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.133341 Printed all double excitations greater than 0.149064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution (+/-): 1.1439 % / 8.0465 % ||T1||/||T2|| : 3.1434 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 | | 0.531950 | | 3 3 | 1 1 | 70 | | 0.531950 | | 5 5 | 1 1 | 85 | | 0.408314 | | 6 6 | 1 1 | 113 | | 0.256027 | | 7 7 | 1 1 | 128 | | 0.256027 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091489 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.060639 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.095849 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091489 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.060639 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.095849 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.073223 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067075 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067075 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.093050 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.093050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7131 % Double Excitation Contribution (+/-): 0.9496 % / 5.3373 % ||T1||/||T2|| : 3.8608 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 | | 0.554399 | | 2 2 | 1 1 | 55 | | 0.341377 | | 3 3 | 1 1 | 70 | | 0.341377 | | 5 5 | 1 1 | 85 | | -0.569040 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.058282 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.052375 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.058282 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.052375 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.132267 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.078143 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.056327 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.056327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.193611 Printed all double excitations greater than 0.050148 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= 0.784011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774979 21.088262 2 0.784121 21.337016 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= 0.784121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774976 21.088179 2 0.784121 21.337010 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.542238767602782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2554 % Double Excitation Contribution (+/-): 17.9562 % / 35.7884 % ||T1||/||T2|| : 0.9277 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 | | -0.175590 | | 2 2 | 1 1 | 55 | | 0.202237 | | 3 3 | 1 1 | 70 | | 0.202237 | | 5 5 | 1 1 | 85 | | 0.563515 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.290994 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.265188 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.290994 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.265188 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.284523 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.284523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.136023 Printed all double excitations greater than 0.146621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5324 % Double Excitation Contribution (+/-): 1.2264 % / 8.2412 % ||T1||/||T2|| : 3.0923 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 | | 0.533826 | | 3 3 | 1 1 | 70 | | 0.533826 | | 5 5 | 1 1 | 85 | | 0.400314 | | 6 6 | 1 1 | 113 | | 0.256799 | | 7 7 | 1 1 | 128 | | 0.256799 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091437 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.063758 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.098545 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091437 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.063758 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.098545 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.071573 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067018 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067018 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.095982 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.095982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190297 Printed all double excitations greater than 0.061539 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775266 21.096067 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775261 21.095912 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.551098943385171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6050 % Double Excitation Contribution (+/-): 17.5114 % / 34.8836 % ||T1||/||T2|| : 0.9532 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 | | -0.178557 | | 2 2 | 1 1 | 55 | | 0.208539 | | 3 3 | 1 1 | 70 | | 0.208539 | | 5 5 | 1 1 | 85 | | 0.568508 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.287293 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.261232 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.287293 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.261232 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.280371 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.280371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.137993 Printed all double excitations greater than 0.144769 ******************************************************************************* -------------------------- 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= 0.753624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0365148319 0.9936191209 2 0.4530488424 12.3280861153 3 0.7472492232 20.3336857119 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.289844632763788 @@ 2 2 -198.873310622328432 @@ 2 3 -198.579110241530628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8511 % Double Excitation Contribution : 27.1489 % ||T1||/||T2|| : 1.6381 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 | | 0.848842 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.495599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170706 Printed all double excitations greater than 0.104209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9497 % Double Excitation Contribution : 77.0503 % ||T1||/||T2|| : 0.5458 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 | | 0.460928 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.838587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.095812 Printed all double excitations greater than 0.175557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8717 % Double Excitation Contribution : 17.1283 % ||T1||/||T2|| : 2.1996 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 | | 0.829940 | | 5 6 | 2 1 | 82 | | 0.363646 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.218531 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182068 Printed all double excitations greater than 0.082773 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= 0.747249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036571 0.995134 2 0.453291 12.334689 3 0.747272 20.334311 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.579087269572483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8705 % Double Excitation Contribution : 27.1295 % ||T1||/||T2|| : 1.6389 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 | | 0.848957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.495408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170728 Printed all double excitations greater than 0.104172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9397 % Double Excitation Contribution : 77.0603 % ||T1||/||T2|| : 0.5456 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 | | 0.460798 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.838614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.095791 Printed all double excitations greater than 0.175568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9093 % Double Excitation Contribution : 17.0907 % ||T1||/||T2|| : 2.2025 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 | | 0.830113 | | 5 6 | 2 1 | 82 | | 0.363765 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.218217 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.182109 Printed all double excitations greater than 0.082682 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= 0.453291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038938 1.059562 2 0.463400 12.609748 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= 0.463400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038861 1.057466 2 0.463084 12.601160 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= 0.463084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038864 1.057531 2 0.463094 12.601435 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.863265231564327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6451 % Double Excitation Contribution : 26.3549 % ||T1||/||T2|| : 1.6716 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 | | 0.853487 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.487752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.171633 Printed all double excitations greater than 0.102674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5317 % Double Excitation Contribution : 77.4683 % ||T1||/||T2|| : 0.5393 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 | | 0.455379 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.839799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.094935 Printed all double excitations greater than 0.176032 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041786 1.137064 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041768 1.136568 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.284591341181539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5515 % Double Excitation Contribution : 25.4485 % ||T1||/||T2|| : 1.7116 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 | | 0.858756 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.478631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.172686 Printed all double excitations greater than 0.100893 ******************************************************************************* -------------------------- 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= 0.720944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0215662613 0.5868478214 2 0.3707500397 10.0886217768 3 0.7122641457 19.3816933288 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.304793203419024 @@ 2 2 -198.955609424962717 @@ 2 3 -198.614095318945346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6984 % Double Excitation Contribution (+/-): 0.1314 % / 6.1702 % ||T1||/||T2|| : 3.8560 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 | | 0.960718 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.231260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.193596 Printed all double excitations greater than 0.050206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0179 % Double Excitation Contribution (+/-): 2.4079 % / 54.5742 % ||T1||/||T2|| : 0.8689 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 | | -0.149618 | | 5 6 | 1 1 | 81 | | 0.620620 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.710061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.131176 Printed all double excitations greater than 0.150973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1918 % Double Excitation Contribution (+/-): 0.3392 % / 5.4690 % ||T1||/||T2|| : 4.0270 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 | | -0.816777 | | 5 6 | 2 1 | 82 | | -0.509269 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.153126 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.088751 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.096382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 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= 0.712264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021624 0.588426 2 0.371103 10.098230 3 0.712306 19.382829 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.614053601203921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7066 % Double Excitation Contribution (+/-): 0.1314 % / 6.1620 % ||T1||/||T2|| : 3.8587 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 | | 0.960761 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.231092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0016 % Double Excitation Contribution (+/-): 2.4089 % / 54.5895 % ||T1||/||T2|| : 0.8686 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 | | -0.149785 | | 5 6 | 1 1 | 81 | | 0.620424 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.710127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.131151 Printed all double excitations greater than 0.150995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2102 % Double Excitation Contribution (+/-): 0.3387 % / 5.4511 % ||T1||/||T2|| : 4.0338 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 | | -0.816896 | | 5 6 | 2 1 | 82 | | -0.509251 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.152788 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.088577 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.096233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194124 Printed all double excitations greater than 0.048124 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= 0.371103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023686 0.644532 2 0.383458 10.434418 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= 0.383458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023616 0.642614 2 0.383056 10.423498 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= 0.383056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023617 0.642651 2 0.383069 10.423835 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.943290561859328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9743 % Double Excitation Contribution (+/-): 0.1313 % / 5.8944 % ||T1||/||T2|| : 3.9491 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 | | 0.962165 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.225559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4329 % Double Excitation Contribution (+/-): 2.4307 % / 55.1364 % ||T1||/||T2|| : 0.8585 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 | | -0.155682 | | 5 6 | 1 1 | 81 | | 0.613394 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.712580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.130281 Printed all double excitations greater than 0.151746 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025503 0.693973 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025502 0.693932 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.300857942329316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1977 % Double Excitation Contribution (+/-): 0.1313 % / 5.6710 % ||T1||/||T2|| : 4.0292 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 | | 0.963331 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.220827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048176 ******************************************************************************* -------------------------- 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= 0.753624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0365148319 0.9936191209 2 0.4530488424 12.3280861153 3 0.7472492232 20.3336857119 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.289844632763760 @@ 3 2 -198.873310622328432 @@ 3 3 -198.579110241530628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8511 % Double Excitation Contribution : 27.1489 % ||T1||/||T2|| : 1.6381 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 | | 0.848842 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.495599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170706 Printed all double excitations greater than 0.104209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9497 % Double Excitation Contribution : 77.0503 % ||T1||/||T2|| : 0.5458 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 | | 0.460928 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.838587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.095812 Printed all double excitations greater than 0.175557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8717 % Double Excitation Contribution : 17.1283 % ||T1||/||T2|| : 2.1996 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 | | 0.829940 | | 5 7 | 2 1 | 90 | | 0.363646 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.218531 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182068 Printed all double excitations greater than 0.082773 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= 0.747249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036571 0.995134 2 0.453291 12.334689 3 0.747272 20.334311 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.579087269572511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8705 % Double Excitation Contribution : 27.1295 % ||T1||/||T2|| : 1.6389 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 | | 0.848957 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.495408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170728 Printed all double excitations greater than 0.104172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9397 % Double Excitation Contribution : 77.0603 % ||T1||/||T2|| : 0.5456 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 | | 0.460798 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.838614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.095791 Printed all double excitations greater than 0.175568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9093 % Double Excitation Contribution : 17.0907 % ||T1||/||T2|| : 2.2025 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 | | 0.830113 | | 5 7 | 2 1 | 90 | | 0.363765 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.218217 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.182109 Printed all double excitations greater than 0.082682 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= 0.453291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038938 1.059562 2 0.463400 12.609748 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= 0.463400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038861 1.057466 2 0.463084 12.601160 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= 0.463084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038864 1.057531 2 0.463094 12.601435 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.863265231564355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6451 % Double Excitation Contribution : 26.3549 % ||T1||/||T2|| : 1.6716 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 | | 0.853487 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.487752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.171633 Printed all double excitations greater than 0.102674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5317 % Double Excitation Contribution : 77.4683 % ||T1||/||T2|| : 0.5393 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 | | 0.455379 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.839799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.094935 Printed all double excitations greater than 0.176032 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041786 1.137064 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041768 1.136568 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.284591341181539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5515 % Double Excitation Contribution : 25.4485 % ||T1||/||T2|| : 1.7116 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 | | 0.858756 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.478631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.172686 Printed all double excitations greater than 0.100893 ******************************************************************************* -------------------------- 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= 0.720944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0215662613 0.5868478214 2 0.3707500397 10.0886217768 3 0.7122641457 19.3816933288 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.304793203419024 @@ 3 2 -198.955609424962717 @@ 3 3 -198.614095318945346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6984 % Double Excitation Contribution (+/-): 0.1314 % / 6.1702 % ||T1||/||T2|| : 3.8560 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 | | 0.960718 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.231260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.193596 Printed all double excitations greater than 0.050206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0179 % Double Excitation Contribution (+/-): 2.4079 % / 54.5742 % ||T1||/||T2|| : 0.8689 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 | | -0.149618 | | 5 7 | 1 1 | 89 | | 0.620620 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.710061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.131176 Printed all double excitations greater than 0.150973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1918 % Double Excitation Contribution (+/-): 0.3392 % / 5.4690 % ||T1||/||T2|| : 4.0270 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 | | -0.816777 | | 5 7 | 2 1 | 90 | | -0.509269 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.153126 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.088751 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.096382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 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= 0.712264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021624 0.588426 2 0.371103 10.098230 3 0.712306 19.382829 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.614053601203921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7066 % Double Excitation Contribution (+/-): 0.1314 % / 6.1620 % ||T1||/||T2|| : 3.8587 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 | | 0.960761 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.231092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0016 % Double Excitation Contribution (+/-): 2.4089 % / 54.5895 % ||T1||/||T2|| : 0.8686 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 | | -0.149785 | | 5 7 | 1 1 | 89 | | 0.620424 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.710127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.131151 Printed all double excitations greater than 0.150995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2102 % Double Excitation Contribution (+/-): 0.3387 % / 5.4511 % ||T1||/||T2|| : 4.0338 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 | | -0.816896 | | 5 7 | 2 1 | 90 | | -0.509251 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.152788 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.088577 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.096233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194124 Printed all double excitations greater than 0.048124 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= 0.371103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023686 0.644532 2 0.383458 10.434418 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= 0.383458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023616 0.642614 2 0.383056 10.423498 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= 0.383056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023617 0.642651 2 0.383069 10.423835 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.943290561859357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9743 % Double Excitation Contribution (+/-): 0.1313 % / 5.8944 % ||T1||/||T2|| : 3.9491 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 | | 0.962165 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.225559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4329 % Double Excitation Contribution (+/-): 2.4307 % / 55.1364 % ||T1||/||T2|| : 0.8585 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 | | -0.155682 | | 5 7 | 1 1 | 89 | | 0.613394 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.712580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.130281 Printed all double excitations greater than 0.151746 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025503 0.693973 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025502 0.693932 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.300857942329316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1977 % Double Excitation Contribution (+/-): 0.1313 % / 5.6710 % ||T1||/||T2|| : 4.0292 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 | | 0.963331 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.220827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048176 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.845444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0823448402 2.2407170834 2 0.4533448148 12.3361399339 3 0.7885202541 21.4567275912 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.244014624523601 @@ 4 2 -198.873014649933310 @@ 4 3 -198.537839210606307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0234 % Double Excitation Contribution : 99.9766 % ||T1||/||T2|| : 0.0153 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 | | -0.006533 | | 3 2 | 1 1 | 17 | | -0.006533 | | 6 7 | 1 1 | 70 | | 0.006493 | | 6 7 | 5 1 | 74 | | -0.003403 | | 7 6 | 1 1 | 55 | | 0.006493 | | 7 6 | 5 1 | 59 | | -0.003403 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.785150 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.602133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.003057 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0477 % Double Excitation Contribution : 99.9523 % ||T1||/||T2|| : 0.0218 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 | | -0.011657 | | 3 2 | 1 1 | 17 | | -0.011657 | | 6 7 | 1 1 | 70 | | -0.007199 | | 7 6 | 1 1 | 55 | | -0.007199 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.594965 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.775783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.004368 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1709 % Double Excitation Contribution : 99.8291 % ||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 3 | 1 1 | 32 | | 0.026233 | | 3 2 | 1 1 | 17 | | -0.026233 | | 6 7 | 1 1 | 70 | | 0.011797 | | 7 6 | 1 1 | 55 | | -0.011797 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475516 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475516 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494702 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.008268 Printed all double excitations greater than 0.199829 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= 0.788520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084274 2.293208 2 0.458870 12.486494 3 0.790756 21.517577 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= 0.790756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084199 2.291178 2 0.458658 12.480728 3 0.790670 21.515229 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.535689311144296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0238 % Double Excitation Contribution : 99.9762 % ||T1||/||T2|| : 0.0154 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 | | -0.006611 | | 3 2 | 1 1 | 17 | | -0.006611 | | 6 7 | 1 1 | 70 | | 0.006561 | | 6 7 | 5 1 | 74 | | -0.003402 | | 7 6 | 1 1 | 55 | | 0.006561 | | 7 6 | 5 1 | 59 | | -0.003402 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.784369 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.603081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.003082 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0504 % Double Excitation Contribution : 99.9496 % ||T1||/||T2|| : 0.0225 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 | | -0.012027 | | 3 2 | 1 1 | 17 | | -0.012027 | | 6 7 | 1 1 | 70 | | -0.007460 | | 7 6 | 1 1 | 55 | | -0.007460 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.595458 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.774623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.004490 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1884 % Double Excitation Contribution : 99.8116 % ||T1||/||T2|| : 0.0434 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 | | 0.027626 | | 3 2 | 1 1 | 17 | | -0.027626 | | 6 7 | 1 1 | 70 | | 0.012279 | | 7 6 | 1 1 | 55 | | -0.012279 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475895 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475895 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494149 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.008680 Printed all double excitations greater than 0.199812 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= 0.458658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094397 2.568662 2 0.485988 13.224394 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= 0.485988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093619 2.547496 2 0.484007 13.170488 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= 0.484007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093675 2.549039 2 0.484152 13.174434 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= 0.484152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093671 2.548926 2 0.484141 13.174142 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.842218640686639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.006958 | | 3 2 | 1 1 | 17 | | -0.006958 | | 6 7 | 1 1 | 70 | | 0.006843 | | 6 7 | 5 1 | 74 | | -0.003403 | | 7 6 | 1 1 | 55 | | 0.006843 | | 7 6 | 5 1 | 59 | | -0.003403 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.780898 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.607251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.003194 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0649 % Double Excitation Contribution : 99.9351 % ||T1||/||T2|| : 0.0255 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 | | -0.013858 | | 3 2 | 1 1 | 17 | | -0.013858 | | 6 7 | 1 1 | 70 | | -0.008738 | | 7 6 | 1 1 | 55 | | -0.008738 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.597439 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.769315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.005094 Printed all double excitations greater than 0.199935 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103930 2.828075 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103681 2.821316 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103688 2.821480 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 -199.222671961679112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8215 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 | | -0.007282 | | 3 2 | 1 1 | 17 | | -0.007282 | | 6 7 | 1 1 | 70 | | 0.007107 | | 6 7 | 5 1 | 74 | | -0.003408 | | 7 6 | 1 1 | 55 | | 0.007107 | | 7 6 | 5 1 | 59 | | -0.003408 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.777945 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.610740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.003299 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- 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= 0.823505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0789668791 2.1487980884 2 0.3667872862 9.9807897694 3 0.7754373166 21.1007227538 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.247392585539245 @@ 4 2 -198.959572178439288 @@ 4 3 -198.550922148050972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0906 % Double Excitation Contribution (+/-): 0.0700 % / 99.8394 % ||T1||/||T2|| : 0.0301 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 | | 0.012313 | | 3 2 | 1 1 | 17 | | -0.012313 | | 6 7 | 1 1 | 70 | | -0.013159 | | 6 7 | 5 1 | 74 | | 0.007017 | | 7 6 | 1 1 | 55 | | 0.013159 | | 7 6 | 5 1 | 59 | | -0.007017 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.814801 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.559924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.006020 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1391 % Double Excitation Contribution (+/-): 0.0866 % / 99.7743 % ||T1||/||T2|| : 0.0373 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 | | 0.020082 | | 3 2 | 1 1 | 17 | | -0.020082 | | 6 7 | 1 1 | 70 | | 0.010555 | | 7 6 | 1 1 | 55 | | -0.010555 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.552750 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.806419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.007458 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0283 % Double Excitation Contribution (+/-): 32.3771 % / 67.5946 % ||T1||/||T2|| : 0.0168 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 | | -0.004347 | | 2 3 | 7 1 | 38 | | 0.004792 | | 3 2 | 1 1 | 17 | | -0.004335 | | 3 2 | 7 1 | 23 | | 0.004791 | | 6 7 | 1 1 | 70 | | -0.007918 | | 6 7 | 7 1 | 76 | | 0.003737 | | 7 6 | 1 1 | 55 | | -0.007914 | | 7 6 | 7 1 | 61 | | 0.003736 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.392681 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.383494 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.392681 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383409 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.401337 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.003364 Printed all double excitations greater than 0.199972 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= 0.775437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080659 2.194854 2 0.371578 10.111154 3 0.777329 21.152207 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= 0.777329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080594 2.193072 2 0.371393 10.106128 3 0.777256 21.150211 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.549103496492847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0918 % Double Excitation Contribution (+/-): 0.0697 % / 99.8385 % ||T1||/||T2|| : 0.0303 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 | | 0.012436 | | 3 2 | 1 1 | 17 | | -0.012436 | | 6 7 | 1 1 | 70 | | -0.013272 | | 6 7 | 5 1 | 74 | | 0.007013 | | 7 6 | 1 1 | 55 | | 0.013272 | | 7 6 | 5 1 | 59 | | -0.007013 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.813548 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.561670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.006061 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1454 % Double Excitation Contribution (+/-): 0.0867 % / 99.7679 % ||T1||/||T2|| : 0.0382 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 | | 0.020594 | | 3 2 | 1 1 | 17 | | -0.020594 | | 6 7 | 1 1 | 70 | | 0.010939 | | 7 6 | 1 1 | 55 | | -0.010939 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.554106 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.804832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.007626 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution (+/-): 32.2978 % / 67.6721 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.004794 | | 2 3 | 7 1 | 38 | | 0.004795 | | 3 2 | 1 1 | 17 | | -0.004786 | | 3 2 | 7 1 | 23 | | 0.004795 | | 6 7 | 1 1 | 70 | | -0.008235 | | 6 7 | 7 1 | 76 | | 0.003741 | | 7 6 | 1 1 | 55 | | -0.008232 | | 7 6 | 7 1 | 61 | | 0.003741 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.392148 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.383894 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.392150 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383794 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.401409 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.003471 Printed all double excitations greater than 0.199970 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= 0.371393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093247 2.537389 2 0.404883 11.017422 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= 0.404883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092300 2.511607 2 0.402509 10.952824 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= 0.402509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092367 2.513444 2 0.402679 10.957451 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= 0.402679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092363 2.513312 2 0.402667 10.957117 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.923692801801820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0998 % Double Excitation Contribution (+/-): 0.0681 % / 99.8321 % ||T1||/||T2|| : 0.0316 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 | | 0.013219 | | 3 2 | 1 1 | 17 | | -0.013219 | | 6 7 | 1 1 | 70 | | -0.013966 | | 6 7 | 5 1 | 74 | | 0.006990 | | 7 6 | 1 1 | 55 | | 0.013966 | | 7 6 | 5 1 | 59 | | -0.006990 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.805866 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.572191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.006320 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1931 % Double Excitation Contribution (+/-): 0.0872 % / 99.7197 % ||T1||/||T2|| : 0.0440 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 | | 0.024108 | | 3 2 | 1 1 | 17 | | -0.024108 | | 6 7 | 1 1 | 70 | | 0.013537 | | 7 6 | 1 1 | 55 | | -0.013537 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.561928 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.794824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.008790 Printed all double excitations greater than 0.199807 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.092363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100605 2.737612 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100400 2.732032 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100405 2.732171 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 -199.225954023676280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution (+/-): 0.0671 % / 99.8279 % ||T1||/||T2|| : 0.0324 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 | | 0.013700 | | 3 2 | 1 1 | 17 | | -0.013700 | | 6 7 | 1 1 | 70 | | -0.014387 | | 6 7 | 5 1 | 74 | | 0.006984 | | 7 6 | 1 1 | 55 | | 0.014387 | | 7 6 | 5 1 | 59 | | -0.006984 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.801675 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.577787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.006480 Printed all double excitations greater than 0.199895 ******************************************************************************* -------------------------- 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= 0.755396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3964151775 10.7870057015 2 0.4550219561 12.3817772709 3 0.5417403442 14.7415046484 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.929944287192114 @@ 5 2 -198.871337508605933 @@ 5 3 -198.784619120475526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8323 % Double Excitation Contribution : 16.1677 % ||T1||/||T2|| : 2.2771 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 | | 0.880604 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.242152 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.242152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.183120 Printed all double excitations greater than 0.080418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0518 % Double Excitation Contribution : 99.9482 % ||T1||/||T2|| : 0.0228 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 | | -0.011810 | | 3 7 | 1 1 | 129 | | 0.011810 | | 6 2 | 1 1 | 57 | | -0.008173 | | 7 3 | 1 1 | 72 | | 0.008173 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.690389 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.690389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.004553 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3758 % Double Excitation Contribution : 87.6242 % ||T1||/||T2|| : 0.3758 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 | | 0.097258 | | 5 1 | 1 2 | 29 | | 0.326882 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.632053 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.632053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.070359 Printed all double excitations greater than 0.187216 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= 0.541740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404308 11.001777 2 0.473110 12.873970 3 0.556698 15.148522 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= 0.556698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403816 10.988380 2 0.471946 12.842301 3 0.555733 15.122264 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= 0.555733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403844 10.989158 2 0.472022 12.844378 3 0.555796 15.123971 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.770563745701992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7864 % Double Excitation Contribution : 15.2136 % ||T1||/||T2|| : 2.3607 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 | | 0.882463 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.081586 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.230293 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.230293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.184159 Printed all double excitations greater than 0.078009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||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 6 | 1 1 | 114 | | -0.013178 | | 3 7 | 1 1 | 129 | | 0.013178 | | 6 2 | 1 1 | 57 | | -0.008927 | | 7 3 | 1 1 | 72 | | 0.008927 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688986 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.004972 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1009 % Double Excitation Contribution : 88.8991 % ||T1||/||T2|| : 0.3534 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 | | 0.100780 | | 5 1 | 1 2 | 29 | | 0.305758 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.635757 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.635757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.066636 Printed all double excitations greater than 0.188573 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= 0.472022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406510 11.061709 2 0.478360 13.016831 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= 0.478360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406315 11.056403 2 0.477894 13.004164 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= 0.477894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406328 11.056747 2 0.477929 13.005107 Converged root to diff. -0.000035 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.848430568173200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0961 % Double Excitation Contribution : 14.9039 % ||T1||/||T2|| : 2.3895 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 | | 0.882985 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.082733 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078396 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.226289 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.226289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.184495 Printed all double excitations greater than 0.077211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0051 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 6 | 1 1 | 114 | | -0.013667 | | 3 7 | 1 1 | 129 | | 0.013667 | | 6 2 | 1 1 | 57 | | -0.009199 | | 7 3 | 1 1 | 72 | | 0.009199 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688489 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005123 Printed all double excitations greater than 0.199934 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408446 11.114384 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408385 11.112734 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.917973983684249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3525 % Double Excitation Contribution : 14.6475 % ||T1||/||T2|| : 2.4139 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 | | 0.883384 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.083695 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.079188 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.222916 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.222916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.184773 Printed all double excitations greater than 0.076544 ******************************************************************************* -------------------------- 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= 0.236222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0520733151 1.4169869831 2 0.1061418208 2.8882658653 3 0.1071202139 2.9148892966 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.274286149629916 @@ 5 2 -199.220217643933580 @@ 5 3 -199.219239250805231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4540 % Double Excitation Contribution (+/-): 0.1095 % / 0.4365 % ||T1||/||T2|| : 13.4959 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 | | 0.988377 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003147 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008551 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007204 | | 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010888 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008352 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005028 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005965 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005818 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007796 | | 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003066 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010398 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008929 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004133 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004418 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004418 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006598 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010255 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011868 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005395 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004323 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005281 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003969 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003735 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007796 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005551 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002968 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003569 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003735 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003271 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003174 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002987 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003043 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003400 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004299 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003043 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003400 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004299 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003961 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006989 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003251 | | 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003844 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003961 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006989 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003251 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005496 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003607 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004625 | | 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003070 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003107 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003861 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003148 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003336 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005496 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003607 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004625 | | 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003070 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003107 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003861 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003148 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003336 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003748 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003272 | | 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002995 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004573 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005940 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003956 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004939 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003682 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004698 | | 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003335 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003067 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003950 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003428 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006778 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004573 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005940 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003956 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004939 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003682 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004698 | | 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003335 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003067 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003428 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006778 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003950 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007652 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003205 | | 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003114 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004607 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003491 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009009 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003963 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003361 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003205 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013813 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003663 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003799 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007652 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003205 | | 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003114 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004607 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003491 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009009 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003963 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003361 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003205 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013813 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003663 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1127 % Double Excitation Contribution (+/-): 0.0659 % / 99.8214 % ||T1||/||T2|| : 0.0336 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 | | 0.017027 | | 3 7 | 1 1 | 129 | | -0.017027 | | 6 2 | 1 1 | 57 | | -0.012011 | | 7 3 | 1 1 | 72 | | 0.012011 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699063 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.006715 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 2.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6749 % Double Excitation Contribution (+/-): 0.0657 % / 99.2593 % ||T1||/||T2|| : 0.0824 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 | | -0.074345 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697070 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.016431 Printed all double excitations greater than 0.199324 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= 0.107120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052205 1.420558 2 0.109290 2.973940 3 0.110259 3.000299 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= 0.110259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052202 1.420498 2 0.109216 2.971914 3 0.110185 2.998280 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 -199.216174712301239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4590 % Double Excitation Contribution (+/-): 0.1093 % / 0.4317 % ||T1||/||T2|| : 13.5587 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 | | 0.988390 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008529 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007186 | | 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010867 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008343 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005021 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005962 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005815 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007795 | | 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010381 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008919 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004126 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004406 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004406 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006589 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010229 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011854 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005389 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004320 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005278 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003967 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007795 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005539 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002961 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003564 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003266 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003170 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002985 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003023 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003391 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004287 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003023 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003391 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004287 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003963 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006975 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 | | 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003850 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003963 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006975 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005503 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003595 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 | | 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003077 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003103 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003866 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003150 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005503 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003595 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 | | 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003077 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003103 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003866 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003150 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003277 | | 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002992 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004552 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005939 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003944 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004946 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003675 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004704 | | 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003331 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003066 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003426 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006763 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004552 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005939 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003944 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004946 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003675 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004704 | | 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003331 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003066 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003426 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006763 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007634 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003203 | | 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004596 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003484 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008988 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003352 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013075 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003587 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003797 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007634 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003203 | | 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004596 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003484 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008988 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003352 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013075 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003587 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1152 % Double Excitation Contribution (+/-): 0.0656 % / 99.8193 % ||T1||/||T2|| : 0.0340 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 | | 0.017276 | | 3 7 | 1 1 | 129 | | -0.017276 | | 6 2 | 1 1 | 57 | | -0.012149 | | 7 3 | 1 1 | 72 | | 0.012149 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699025 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.006787 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 2.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6248 % Double Excitation Contribution (+/-): 0.0654 % / 99.3098 % ||T1||/||T2|| : 0.0793 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 | | -0.016572 | | 3 7 | 1 1 | 129 | | -0.016572 | | 5 1 | 1 2 | 29 | | -0.070767 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697217 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.015809 Printed all double excitations greater than 0.199374 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= 0.109216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052203 1.420517 2 0.109241 2.972588 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.217118874209888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4590 % Double Excitation Contribution (+/-): 0.1093 % / 0.4317 % ||T1||/||T2|| : 13.5587 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 | | 0.988390 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008529 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007186 | | 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010867 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008343 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005021 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005962 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005815 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007795 | | 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010381 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008919 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004126 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004406 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004406 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006589 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010229 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011854 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005389 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004320 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005278 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003967 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007795 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005539 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002961 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003564 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003266 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003170 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002985 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003023 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003391 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004287 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003023 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003391 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004287 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003963 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006975 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 | | 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003850 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003963 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006975 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005503 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003595 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 | | 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003077 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003103 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003866 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003150 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005503 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003595 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 | | 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003077 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003103 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003866 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003150 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003277 | | 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002992 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004552 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005939 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003944 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004946 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003675 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004704 | | 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003331 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003066 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003426 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006763 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004552 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005939 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003944 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004946 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003675 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004704 | | 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003331 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003066 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003426 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006763 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007634 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003203 | | 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004596 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003484 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008988 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003352 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013075 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003587 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003797 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007634 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003203 | | 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004596 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003484 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008988 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003352 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013075 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003587 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1152 % Double Excitation Contribution (+/-): 0.0656 % / 99.8193 % ||T1||/||T2|| : 0.0340 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 | | 0.017276 | | 3 7 | 1 1 | 129 | | -0.017276 | | 6 2 | 1 1 | 57 | | -0.012149 | | 7 3 | 1 1 | 72 | | 0.012149 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699025 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.006787 Printed all double excitations greater than 0.199885 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052256 1.421963 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.274103277420721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4595 % Double Excitation Contribution (+/-): 0.1092 % / 0.4313 % ||T1||/||T2|| : 13.5650 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 | | 0.988390 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008522 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007179 | | 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010861 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008339 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005018 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005960 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005814 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007791 | | 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010373 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008915 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004123 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004400 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004400 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006584 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010222 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011849 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005387 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004319 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005277 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003966 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007791 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005531 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002957 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003562 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003263 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003168 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002982 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003016 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003387 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004282 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003016 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003387 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004282 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003962 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006974 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 | | 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003851 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003962 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006974 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005502 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003591 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 | | 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003079 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003102 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003868 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003151 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005502 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003591 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 | | 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003079 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003102 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003868 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003151 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003278 | | 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002991 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004545 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005938 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003940 | | 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004948 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003673 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004706 | | 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003329 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003065 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003423 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006759 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004545 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005938 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003940 | | 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004948 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003673 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004706 | | 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003329 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003065 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003423 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006759 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007625 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003202 | | 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004593 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003483 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008977 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003350 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013055 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003577 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003794 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007625 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003202 | | 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004593 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003483 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008977 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003350 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013055 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003577 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002941 ******************************************************************************* -------------------------- 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= 0.716703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0520377048 1.4160179786 2 0.4340833721 11.8120094183 3 0.7134514594 19.4140017770 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.274321759890711 @@ 6 2 -198.892276092555448 @@ 6 3 -198.612908005282492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4236 % Double Excitation Contribution : 36.5764 % ||T1||/||T2|| : 1.3168 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 | | 0.791944 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.582627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.159278 Printed all double excitations greater than 0.120957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8682 % Double Excitation Contribution : 68.1318 % ||T1||/||T2|| : 0.6839 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 | | 0.548145 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.780911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.112904 Printed all double excitations greater than 0.165084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7800 % Double Excitation Contribution : 12.2200 % ||T1||/||T2|| : 2.6802 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 | | 0.908106 | | 5 2 | 2 1 | 32 | | 0.194765 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.219461 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.144085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.187382 Printed all double excitations greater than 0.069914 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= 0.713451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052076 1.417049 2 0.434197 11.815102 3 0.713457 19.414159 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.612902228654178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4377 % Double Excitation Contribution : 36.5623 % ||T1||/||T2|| : 1.3172 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 | | 0.792033 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.582505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.159296 Printed all double excitations greater than 0.120934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8592 % Double Excitation Contribution : 68.1408 % ||T1||/||T2|| : 0.6838 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 | | 0.548057 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.780955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.112888 Printed all double excitations greater than 0.165095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7856 % Double Excitation Contribution : 12.2144 % ||T1||/||T2|| : 2.6809 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 | | 0.908142 | | 5 2 | 2 1 | 32 | | 0.194734 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.219390 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.144067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069898 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= 0.434197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055035 1.497567 2 0.443233 12.060989 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= 0.443233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054944 1.495111 2 0.442967 12.053734 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= 0.442967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054947 1.495184 2 0.442975 12.053952 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.883384865325553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5103 % Double Excitation Contribution : 35.4897 % ||T1||/||T2|| : 1.3482 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 | | 0.798757 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.573352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.160637 Printed all double excitations greater than 0.119146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2142 % Double Excitation Contribution : 68.7858 % ||T1||/||T2|| : 0.6736 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 | | 0.541402 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.783931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.111739 Printed all double excitations greater than 0.165874 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058457 1.590703 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.058457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058428 1.589910 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.267931339352373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7287 % Double Excitation Contribution : 34.2713 % ||T1||/||T2|| : 1.3849 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 | | 0.806322 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.562773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.162147 Printed all double excitations greater than 0.117083 ******************************************************************************* -------------------------- 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= 0.696286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0506223940 1.3775054118 2 0.3433479418 9.3429727629 3 0.6922009659 18.8357464341 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.275737070721760 @@ 6 2 -198.983011522854440 @@ 6 3 -198.634158498769864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9017 % Double Excitation Contribution (+/-): 0.1050 % / 9.9933 % ||T1||/||T2|| : 2.9837 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 | | 0.941438 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.303344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189633 Printed all double excitations greater than 0.063556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8355 % Double Excitation Contribution (+/-): 1.5798 % / 40.5847 % ||T1||/||T2|| : 1.1712 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 | | 0.730773 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.605174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.152099 Printed all double excitations greater than 0.129868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9102 % Double Excitation Contribution (+/-): 0.4716 % / 3.6183 % ||T1||/||T2|| : 4.8426 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 | | 0.923594 | | 5 2 | 2 1 | 32 | | 0.299658 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.065939 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100935 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.099224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040447 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= 0.692201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050657 1.378457 2 0.343507 9.347298 3 0.692205 18.835861 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.634154280984433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9102 % Double Excitation Contribution (+/-): 0.1050 % / 9.9848 % ||T1||/||T2|| : 2.9851 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 | | 0.941484 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.303204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189642 Printed all double excitations greater than 0.063529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8194 % Double Excitation Contribution (+/-): 1.5804 % / 40.6002 % ||T1||/||T2|| : 1.1708 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 | | 0.730641 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.605285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.152078 Printed all double excitations greater than 0.129893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9122 % Double Excitation Contribution (+/-): 0.4712 % / 3.6166 % ||T1||/||T2|| : 4.8439 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 | | 0.923621 | | 5 2 | 2 1 | 32 | | 0.299611 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.065930 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100897 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.099205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040437 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= 0.343507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053624 1.459193 2 0.355592 9.676156 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= 0.355592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053529 1.456586 2 0.355219 9.665996 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= 0.355219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053531 1.456639 2 0.355230 9.666297 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.971129574309174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5021 % Double Excitation Contribution (+/-): 0.1045 % / 9.3934 % ||T1||/||T2|| : 3.0868 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 | | 0.944649 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.293531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.190265 Printed all double excitations greater than 0.061637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7599 % Double Excitation Contribution (+/-): 1.6046 % / 41.6355 % ||T1||/||T2|| : 1.1457 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 | | -0.153344 | | 5 2 | 1 1 | 31 | | 0.721254 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.612380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.150678 Printed all double excitations greater than 0.131514 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055731 1.516510 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055729 1.516471 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 -199.270630166210765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9045 % Double Excitation Contribution (+/-): 0.1043 % / 8.9911 % ||T1||/||T2|| : 3.1614 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 | | 0.946789 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.286761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.190688 Printed all double excitations greater than 0.060317 ******************************************************************************* -------------------------- 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= 0.716703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0520377048 1.4160179786 2 0.4340833721 11.8120094183 3 0.7134514594 19.4140017770 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.274321759890711 @@ 7 2 -198.892276092555448 @@ 7 3 -198.612908005282492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4236 % Double Excitation Contribution : 36.5764 % ||T1||/||T2|| : 1.3168 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 | | 0.791944 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.582627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.159278 Printed all double excitations greater than 0.120957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8682 % Double Excitation Contribution : 68.1318 % ||T1||/||T2|| : 0.6839 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 | | 0.548145 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.780911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.112904 Printed all double excitations greater than 0.165084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7800 % Double Excitation Contribution : 12.2200 % ||T1||/||T2|| : 2.6802 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 | | 0.908106 | | 5 3 | 2 1 | 40 | | 0.194765 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.219461 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.144085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.187382 Printed all double excitations greater than 0.069914 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= 0.713451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052076 1.417049 2 0.434197 11.815102 3 0.713457 19.414159 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.612902228654150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4377 % Double Excitation Contribution : 36.5623 % ||T1||/||T2|| : 1.3172 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 | | 0.792033 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.582505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.159296 Printed all double excitations greater than 0.120934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8592 % Double Excitation Contribution : 68.1408 % ||T1||/||T2|| : 0.6838 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 | | 0.548057 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.780955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.112888 Printed all double excitations greater than 0.165095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7856 % Double Excitation Contribution : 12.2144 % ||T1||/||T2|| : 2.6809 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 | | 0.908142 | | 5 3 | 2 1 | 40 | | 0.194734 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.219390 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.144067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069898 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= 0.434197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055035 1.497567 2 0.443233 12.060989 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= 0.443233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054944 1.495111 2 0.442967 12.053734 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= 0.442967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054947 1.495184 2 0.442975 12.053952 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.883384865325553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5103 % Double Excitation Contribution : 35.4897 % ||T1||/||T2|| : 1.3482 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 | | 0.798757 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.573352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.160637 Printed all double excitations greater than 0.119146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2142 % Double Excitation Contribution : 68.7858 % ||T1||/||T2|| : 0.6736 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 | | 0.541402 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.783931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.111739 Printed all double excitations greater than 0.165874 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058457 1.590703 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.058457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058428 1.589910 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.267931339352373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7287 % Double Excitation Contribution : 34.2713 % ||T1||/||T2|| : 1.3849 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 | | 0.806322 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.562773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.162147 Printed all double excitations greater than 0.117083 ******************************************************************************* -------------------------- 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= 0.696286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0506223940 1.3775054118 2 0.3433479418 9.3429727629 3 0.6922009659 18.8357464341 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.275737070721760 @@ 7 2 -198.983011522854412 @@ 7 3 -198.634158498769864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9017 % Double Excitation Contribution (+/-): 0.1050 % / 9.9933 % ||T1||/||T2|| : 2.9837 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 | | 0.941438 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.303344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189633 Printed all double excitations greater than 0.063556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8355 % Double Excitation Contribution (+/-): 1.5798 % / 40.5847 % ||T1||/||T2|| : 1.1712 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 | | 0.730773 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.605174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.152099 Printed all double excitations greater than 0.129868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9102 % Double Excitation Contribution (+/-): 0.4716 % / 3.6183 % ||T1||/||T2|| : 4.8426 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 | | 0.923594 | | 5 3 | 2 1 | 40 | | 0.299658 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.065939 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100935 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.099224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040447 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= 0.692201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050657 1.378457 2 0.343507 9.347298 3 0.692205 18.835861 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.634154280984433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9102 % Double Excitation Contribution (+/-): 0.1050 % / 9.9848 % ||T1||/||T2|| : 2.9851 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 | | 0.941484 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.303204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189642 Printed all double excitations greater than 0.063529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8194 % Double Excitation Contribution (+/-): 1.5804 % / 40.6002 % ||T1||/||T2|| : 1.1708 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 | | 0.730641 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.605285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.152078 Printed all double excitations greater than 0.129893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9122 % Double Excitation Contribution (+/-): 0.4712 % / 3.6166 % ||T1||/||T2|| : 4.8439 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 | | 0.923621 | | 5 3 | 2 1 | 40 | | 0.299611 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.065930 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100897 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.099205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040437 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= 0.343507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053624 1.459193 2 0.355592 9.676156 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= 0.355592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053529 1.456586 2 0.355219 9.665996 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= 0.355219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053531 1.456639 2 0.355230 9.666297 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.971129574309145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5021 % Double Excitation Contribution (+/-): 0.1045 % / 9.3934 % ||T1||/||T2|| : 3.0868 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 | | 0.944649 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.293531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.190265 Printed all double excitations greater than 0.061637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7599 % Double Excitation Contribution (+/-): 1.6046 % / 41.6355 % ||T1||/||T2|| : 1.1457 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 | | -0.153344 | | 5 3 | 1 1 | 39 | | 0.721254 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.612380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.150678 Printed all double excitations greater than 0.131514 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055731 1.516510 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055729 1.516471 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 -199.270630166210765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9045 % Double Excitation Contribution (+/-): 0.1043 % / 8.9911 % ||T1||/||T2|| : 3.1614 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 | | 0.946789 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.286761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.190688 Printed all double excitations greater than 0.060317 ******************************************************************************* -------------------------- 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= 0.810962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0885118146 2.4085289942 2 0.4497325873 12.2378462256 3 0.7843686705 21.3437572558 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.237847650087645 @@ 8 2 -198.876626877358007 @@ 8 3 -198.541990794167475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 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 | | -0.007788 | | 3 6 | 1 1 | 55 | | 0.007788 | | 6 3 | 1 1 | 32 | | 0.005652 | | 7 2 | 1 1 | 17 | | -0.005652 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699776 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.003154 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0490 % Double Excitation Contribution : 99.9510 % ||T1||/||T2|| : 0.0221 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 | | 0.011401 | | 3 6 | 1 1 | 55 | | 0.011401 | | 6 3 | 1 1 | 32 | | 0.007940 | | 7 2 | 1 1 | 17 | | 0.007940 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690824 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.004427 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6825 % Double Excitation Contribution : 99.3175 % ||T1||/||T2|| : 0.0829 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 | | -0.056332 | | 3 6 | 1 1 | 55 | | -0.056343 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.401333 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.553530 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.401328 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.553539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.016522 Printed all double excitations greater than 0.199316 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= 0.784369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089375 2.432015 2 0.452298 12.307656 3 0.785473 21.373815 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= 0.785473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089339 2.431047 2 0.452192 12.304762 3 0.785428 21.372572 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.540931860212595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 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 | | -0.007828 | | 3 6 | 1 1 | 55 | | 0.007828 | | 6 3 | 1 1 | 32 | | 0.005675 | | 7 2 | 1 1 | 17 | | -0.005675 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699765 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.003165 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution : 99.9497 % ||T1||/||T2|| : 0.0224 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 | | 0.011599 | | 3 6 | 1 1 | 55 | | 0.011599 | | 6 3 | 1 1 | 32 | | 0.008050 | | 7 2 | 1 1 | 17 | | 0.008050 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690613 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.004487 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7528 % Double Excitation Contribution : 99.2472 % ||T1||/||T2|| : 0.0871 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 | | -0.059219 | | 3 6 | 1 1 | 55 | | -0.059217 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.402169 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.552543 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.402171 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.552541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.017353 Printed all double excitations greater than 0.199246 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= 0.452192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099258 2.700940 2 0.479802 13.056076 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= 0.479802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098494 2.680154 2 0.477788 13.001279 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= 0.477788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098550 2.681679 2 0.477937 13.005315 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= 0.477937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098546 2.681566 2 0.477926 13.005015 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.848433956635688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.008260 | | 3 6 | 1 1 | 55 | | 0.008260 | | 6 3 | 1 1 | 32 | | 0.005892 | | 7 2 | 1 1 | 17 | | -0.005892 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699642 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.003286 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0050 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 | | 0.013670 | | 3 6 | 1 1 | 55 | | 0.013670 | | 6 3 | 1 1 | 32 | | 0.009197 | | 7 2 | 1 1 | 17 | | 0.009197 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688488 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005124 Printed all double excitations greater than 0.199934 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108283 2.946542 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108052 2.940245 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108058 2.940395 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.218301927031860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0289 % Double Excitation Contribution : 99.9711 % ||T1||/||T2|| : 0.0170 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 | | -0.008663 | | 3 6 | 1 1 | 55 | | 0.008663 | | 6 3 | 1 1 | 32 | | 0.006112 | | 7 2 | 1 1 | 17 | | -0.006112 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699534 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.003402 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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= 0.793411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0903294481 2.4579893180 2 0.3598966849 9.7932869696 3 0.7662307403 20.8501990670 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.236030016576677 @@ 8 2 -198.966462779753982 @@ 8 3 -198.560128724416558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0999 % Double Excitation Contribution (+/-): 0.0682 % / 99.8319 % ||T1||/||T2|| : 0.0316 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 | | -0.015626 | | 3 6 | 1 1 | 55 | | -0.015626 | | 6 3 | 1 1 | 32 | | 0.011283 | | 7 2 | 1 1 | 17 | | 0.011283 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699282 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.006320 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1326 % Double Excitation Contribution (+/-): 0.0883 % / 99.7792 % ||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 7 | 1 1 | 70 | | -0.017649 | | 3 6 | 1 1 | 55 | | 0.017649 | | 6 3 | 1 1 | 32 | | -0.012958 | | 7 2 | 1 1 | 17 | | 0.012958 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690828 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.007282 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7117 % Double Excitation Contribution (+/-): 1.3106 % / 95.9777 % ||T1||/||T2|| : 0.1670 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 | | -0.110977 | | 3 6 | 1 1 | 55 | | -0.110977 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.395580 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.541376 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.395580 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.541376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.032934 Printed all double excitations greater than 0.197270 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= 0.766231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091201 2.481703 2 0.362626 9.867553 3 0.767349 20.880620 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= 0.767349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091165 2.480738 2 0.362514 9.864514 3 0.767304 20.879414 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.559055095339886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1006 % Double Excitation Contribution (+/-): 0.0681 % / 99.8314 % ||T1||/||T2|| : 0.0317 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 | | -0.015712 | | 3 6 | 1 1 | 55 | | -0.015712 | | 6 3 | 1 1 | 32 | | 0.011323 | | 7 2 | 1 1 | 17 | | 0.011323 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699270 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.006343 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1362 % Double Excitation Contribution (+/-): 0.0883 % / 99.7755 % ||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 7 | 1 1 | 70 | | -0.017973 | | 3 6 | 1 1 | 55 | | 0.017973 | | 6 3 | 1 1 | 32 | | -0.013150 | | 7 2 | 1 1 | 17 | | 0.013150 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690604 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.007381 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9581 % Double Excitation Contribution (+/-): 1.3005 % / 95.7414 % ||T1||/||T2|| : 0.1746 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 | | -0.115978 | | 3 6 | 1 1 | 55 | | -0.115978 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.395923 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.539954 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.395923 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.539954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.034398 Printed all double excitations greater than 0.197020 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= 0.362514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102896 2.799944 2 0.396440 10.787679 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= 0.396440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101994 2.775406 2 0.393999 10.721249 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= 0.393999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102059 2.777180 2 0.394176 10.726080 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= 0.394176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102055 2.777051 2 0.394163 10.725726 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.932196278452750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1096 % Double Excitation Contribution (+/-): 0.0664 % / 99.8240 % ||T1||/||T2|| : 0.0331 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 | | -0.016702 | | 3 6 | 1 1 | 55 | | -0.016702 | | 6 3 | 1 1 | 32 | | 0.011839 | | 7 2 | 1 1 | 17 | | 0.011839 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699115 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.006622 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1837 % Double Excitation Contribution (+/-): 0.0888 % / 99.7275 % ||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 7 | 1 1 | 70 | | -0.021853 | | 3 6 | 1 1 | 55 | | 0.021853 | | 6 3 | 1 1 | 32 | | -0.015427 | | 7 2 | 1 1 | 17 | | 0.015427 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687966 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.008572 Printed all double excitations greater than 0.199816 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109410 2.977206 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109236 2.972465 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109240 2.972577 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 -199.217119250476117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1153 % Double Excitation Contribution (+/-): 0.0655 % / 99.8192 % ||T1||/||T2|| : 0.0340 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 | | -0.017287 | | 3 6 | 1 1 | 55 | | -0.017287 | | 6 3 | 1 1 | 32 | | 0.012152 | | 7 2 | 1 1 | 17 | | 0.012152 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699023 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.006790 Printed all double excitations greater than 0.199885 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6622461580 Total MP2 energy: -199.2900295419 Total CC2 energy: -199.3100081834 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7902984 | 21.50511 | 173450.442 | 88.67 | | ^1Ag | 2 | 0.7975449 | 21.70230 | 175040.878 | 80.77 | | ^1Ag | 3 | 0.8231839 | 22.39997 | 180667.989 | 75.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7612878 | 20.71569 | 167083.350 | 96.22 | | ^3Ag | 2 | 0.7804801 | 21.23794 | 171295.579 | 95.24 | | ^3Ag | 3 | 0.8107490 | 22.06160 | 177938.839 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0638123 | 1.73642 | 14005.183 | 90.93 | | ^1B3u | 2 | 0.6898375 | 18.77143 | 151401.839 | 86.19 | | ^1B3u | 3 | 0.7411885 | 20.16876 | 162672.066 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0337014 | 0.91706 | 7396.607 | 97.78 | | ^3B3u | 2 | 0.6794218 | 18.48801 | 149115.858 | 94.66 | | ^3B3u | 3 | 0.7220204 | 19.64717 | 158465.158 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0638123 | 1.73642 | 14005.183 | 90.93 | | ^1B2u | 2 | 0.6898375 | 18.77143 | 151401.839 | 86.19 | | ^1B2u | 3 | 0.7411885 | 20.16876 | 162672.066 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0337014 | 0.91706 | 7396.607 | 97.78 | | ^3B2u | 2 | 0.6794218 | 18.48801 | 149115.858 | 94.66 | | ^3B2u | 3 | 0.7220204 | 19.64717 | 158465.158 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7902997 | 21.50515 | 173450.723 | 88.13 | | ^1B1g | 2 | 0.7910511 | 21.52560 | 173615.649 | 88.37 | | ^1B1g | 3 | 0.8858902 | 24.10630 | 194430.430 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7804801 | 21.23794 | 171295.588 | 95.24 | | ^3B1g | 2 | 0.7909218 | 21.52208 | 173587.278 | 94.61 | | ^3B1g | 3 | 0.8722729 | 23.73575 | 191441.774 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4379093 | 11.91612 | 96109.983 | 96.18 | | ^1B1u | 2 | 0.7590373 | 20.65446 | 166589.428 | 89.77 | | ^1B1u | 3 | 0.7966828 | 21.67884 | 174851.661 | 87.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0539282 | 1.46746 | 11835.864 | 99.51 | | ^3B1u | 2 | 0.7322347 | 19.92512 | 160706.945 | 96.41 | | ^3B1u | 3 | 0.7492740 | 20.38878 | 164446.636 | 95.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1016823 | 2.76692 | 22316.677 | 89.54 | | ^1B2g | 2 | 0.6593765 | 17.94255 | 144716.413 | 89.03 | | ^1B2g | 3 | 0.7662277 | 20.85012 | 168167.550 | 89.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0795260 | 2.16401 | 17453.945 | 97.57 | | ^3B2g | 2 | 0.6490766 | 17.66227 | 142455.838 | 95.56 | | ^3B2g | 3 | 0.7552883 | 20.55244 | 165766.614 | 95.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1016823 | 2.76692 | 22316.677 | 89.54 | | ^1B3g | 2 | 0.6593765 | 17.94255 | 144716.413 | 89.03 | | ^1B3g | 3 | 0.7662277 | 20.85012 | 168167.550 | 89.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0795260 | 2.16401 | 17453.945 | 97.57 | | ^3B3g | 2 | 0.6490766 | 17.66227 | 142455.838 | 95.56 | | ^3B3g | 3 | 0.7552883 | 20.55244 | 165766.614 | 95.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7590378 | 20.65447 | 166589.538 | 89.77 | | ^1Au | 2 | 0.7601720 | 20.68533 | 166838.466 | 89.90 | | ^1Au | 3 | 0.9158735 | 24.92218 | 201010.987 | 90.23 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7492766 | 20.38885 | 164447.202 | 95.82 | | ^3Au | 2 | 0.7603307 | 20.68965 | 166873.301 | 95.41 | | ^3Au | 3 | 0.9044883 | 24.61238 | 198512.236 | 95.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5197098149 2 ^1Ag -198.5124632511 3 ^1Ag -198.4868242467 1 ^3Ag -198.5487204202 2 ^3Ag -198.5295280927 3 ^3Ag -198.4992591724 1 ^1B3u -199.2461958751 2 ^1B3u -198.6201706408 3 ^1B3u -198.5688197090 1 ^3B3u -199.2763067640 2 ^3B3u -198.6305863369 3 ^3B3u -198.5879877917 1 ^1B2u -199.2461958751 2 ^1B2u -198.6201706408 3 ^1B2u -198.5688197090 1 ^3B2u -199.2763067640 2 ^3B2u -198.6305863369 3 ^3B2u -198.5879877917 1 ^1B1g -198.5197085323 2 ^1B1g -198.5189570741 3 ^1B1g -198.4241179545 1 ^3B1g -198.5295280478 2 ^3B1g -198.5190863436 3 ^3B1g -198.4377352731 1 ^1B1u -198.8720988736 2 ^1B1u -198.5509708950 3 ^1B1u -198.5133253912 1 ^3B1u -199.2560800177 2 ^3B1u -198.5777734557 3 ^3B1u -198.5607341714 1 ^1B2g -199.2083259220 2 ^1B2g -198.6506316832 3 ^1B2g -198.5437804406 1 ^3B2g -199.2304821575 2 ^3B2g -198.6609316188 3 ^3B2g -198.5547199099 1 ^1B3g -199.2083259220 2 ^1B3g -198.6506316832 3 ^1B3g -198.5437804406 1 ^3B3g -199.2304821575 2 ^3B3g -198.6609316188 3 ^3B3g -198.5547199099 1 ^1Au -198.5509703903 2 ^1Au -198.5498361936 3 ^1Au -198.3941347301 1 ^3Au -198.5607315913 2 ^3Au -198.5496774712 3 ^3Au -198.4055198751 Total SCF energy: -198.6622461580 Total RSTAR energy: -199.3100081834 Total CCSD energy: -199.2879696706 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2308529 | 6.28183 | 50666.362 | 0.09 | | ^1Ag | 2 | 0.2324916 | 6.32642 | 51026.007 | 0.11 | | ^1Ag | 3 | 0.5731652 | 15.59662 | 125795.215 | 12.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7862197 | 21.39413 | 172555.267 | 97.51 | | ^3Ag | 2 | 0.7989582 | 21.74076 | 175351.061 | 97.36 | | ^3Ag | 3 | 0.8235043 | 22.40869 | 180738.307 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0497595 | 1.35402 | 10920.948 | 83.41 | | ^1B3u | 2 | 0.5818387 | 15.83264 | 127698.839 | 16.21 | | ^1B3u | 3 | 0.7536236 | 20.50714 | 165401.259 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0260199 | 0.70804 | 5710.701 | 96.49 | | ^3B3u | 2 | 0.5080419 | 13.82452 | 111502.299 | 32.70 | | ^3B3u | 3 | 0.7209445 | 19.61790 | 158229.018 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0497595 | 1.35402 | 10920.948 | 83.41 | | ^1B2u | 2 | 0.5818387 | 15.83264 | 127698.839 | 16.21 | | ^1B2u | 3 | 0.7536236 | 20.50714 | 165401.259 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0260199 | 0.70804 | 5710.701 | 96.49 | | ^3B2u | 2 | 0.5080419 | 13.82452 | 111502.299 | 32.70 | | ^3B2u | 3 | 0.7209445 | 19.61790 | 158229.018 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2308520 | 6.28180 | 50666.160 | 0.05 | | ^1B1g | 2 | 0.7185746 | 19.55341 | 157708.889 | 0.67 | | ^1B1g | 3 | 0.8454443 | 23.00571 | 185553.585 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2287950 | 6.22583 | 50214.706 | 0.18 | | ^3B1g | 2 | 0.6357154 | 17.29870 | 139523.412 | 1.25 | | ^3B1g | 3 | 0.8235046 | 22.40870 | 180738.368 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4363241 | 11.87298 | 95762.081 | 92.13 | | ^1B1u | 2 | 0.7134646 | 19.41436 | 156587.382 | 0.93 | | ^1B1u | 3 | 0.7553959 | 20.55537 | 165790.246 | 6.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0293003 | 0.79730 | 6430.674 | 99.53 | | ^3B1u | 2 | 0.2354278 | 6.40632 | 51670.422 | 0.20 | | ^3B1u | 3 | 0.2362218 | 6.42792 | 51844.697 | 0.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0764814 | 2.08116 | 16785.723 | 78.37 | | ^1B2g | 2 | 0.5536234 | 15.06486 | 121506.297 | 21.50 | | ^1B2g | 3 | 0.7167029 | 19.50248 | 157298.107 | 92.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0653167 | 1.77736 | 14335.350 | 95.26 | | ^3B2g | 2 | 0.4732979 | 12.87909 | 103876.879 | 42.08 | | ^3B2g | 3 | 0.6962862 | 18.94691 | 152817.149 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0764814 | 2.08116 | 16785.723 | 78.37 | | ^1B3g | 2 | 0.5536234 | 15.06486 | 121506.297 | 21.50 | | ^1B3g | 3 | 0.7167029 | 19.50248 | 157298.107 | 92.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0653167 | 1.77736 | 14335.350 | 95.26 | | ^3B3g | 2 | 0.4732979 | 12.87909 | 103876.879 | 42.08 | | ^3B3g | 3 | 0.6962862 | 18.94691 | 152817.149 | 97.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2341675 | 6.37202 | 51393.834 | 0.05 | | ^1Au | 2 | 0.7134645 | 19.41436 | 156587.361 | 0.93 | | ^1Au | 3 | 0.8109616 | 22.06739 | 177985.502 | 92.72 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2354278 | 6.40632 | 51670.438 | 0.20 | | ^3Au | 2 | 0.6293433 | 17.12530 | 138124.890 | 1.36 | | ^3Au | 3 | 0.7934109 | 21.58981 | 174133.567 | 97.95 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0571167381 2 ^1Ag -199.0554780734 3 ^1Ag -198.7148044933 1 ^3Ag -198.5017500185 2 ^3Ag -198.4890114421 3 ^3Ag -198.4644653421 1 ^1B3u -199.2382101696 2 ^1B3u -198.7061309451 3 ^1B3u -198.5343460756 1 ^3B3u -199.2619498016 2 ^3B3u -198.7799278110 3 ^3B3u -198.5670252127 1 ^1B2u -199.2382101696 2 ^1B2u -198.7061309451 3 ^1B2u -198.5343460756 1 ^3B2u -199.2619498016 2 ^3B2u -198.7799278110 3 ^3B2u -198.5670252127 1 ^1B1g -199.0571176582 2 ^1B1g -198.5693950951 3 ^1B1g -198.4425253219 1 ^3B1g -199.0591746345 2 ^3B1g -198.6522542219 3 ^3B1g -198.4644650639 1 ^1B1u -198.8516455222 2 ^1B1u -198.5745050557 3 ^1B1u -198.5325737229 1 ^3B1u -199.2586693638 2 ^3B1u -199.0525419033 3 ^3B1u -199.0517478476 1 ^1B2g -199.2114882865 2 ^1B2g -198.7343462388 3 ^1B2g -198.5712667543 1 ^3B2g -199.2226530105 2 ^3B2g -198.8146717808 3 ^3B2g -198.5916834994 1 ^1B3g -199.2114882865 2 ^1B3g -198.7343462388 3 ^1B3g -198.5712667543 1 ^3B3g -199.2226530105 2 ^3B3g -198.8146717808 3 ^3B3g -198.5916834994 1 ^1Au -199.0538021322 2 ^1Au -198.5745051500 3 ^1Au -198.4770080469 1 ^3Au -199.0525418292 2 ^3Au -198.6586263614 3 ^3Au -198.4945587519 Total SCF energy: -198.6622461580 Total RSTAR energy: -199.2879696706 Total CC3 energy: -199.3263594647 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1036889 | 2.82152 | 22757.083 | 0.05 | | ^1Ag | 2 | 0.1061952 | 2.88972 | 23307.143 | 0.06 | | ^1Ag | 3 | 0.4610196 | 12.54498 | 101182.103 | 6.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7752605 | 21.09591 | 170150.016 | 47.61 | | ^3Ag | 2 | 0.7841207 | 21.33701 | 172094.599 | 90.53 | | ^3Ag | 3 | 0.7963686 | 21.67029 | 174782.703 | 93.71 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0417681 | 1.13657 | 9167.043 | 74.55 | | ^1B3u | 2 | 0.4630942 | 12.60144 | 101637.435 | 22.53 | | ^1B3u | 3 | 0.7472722 | 20.33431 | 164007.288 | 82.91 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0255015 | 0.69393 | 5596.937 | 94.20 | | ^3B3u | 2 | 0.3830689 | 10.42384 | 84073.905 | 42.43 | | ^3B3u | 3 | 0.7123059 | 19.38283 | 156333.065 | 94.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0417681 | 1.13657 | 9167.043 | 74.55 | | ^1B2u | 2 | 0.4630942 | 12.60144 | 101637.435 | 22.53 | | ^1B2u | 3 | 0.7472722 | 20.33431 | 164007.288 | 82.91 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0255015 | 0.69393 | 5596.937 | 94.20 | | ^3B2u | 2 | 0.3830689 | 10.42384 | 84073.905 | 42.43 | | ^3B2u | 3 | 0.7123059 | 19.38283 | 156333.065 | 94.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1036875 | 2.82148 | 22756.776 | 0.03 | | ^1B1g | 2 | 0.4841408 | 13.17414 | 106256.628 | 0.06 | | ^1B1g | 3 | 0.7906702 | 21.51523 | 173532.039 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1004054 | 2.73217 | 22036.447 | 0.10 | | ^3B1g | 2 | 0.4026667 | 10.95712 | 88375.117 | 0.19 | | ^3B1g | 3 | 0.7772560 | 21.15021 | 170587.966 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4083855 | 11.11273 | 89630.252 | 85.35 | | ^1B1u | 2 | 0.4779289 | 13.00511 | 104893.267 | 0.07 | | ^1B1u | 3 | 0.5557957 | 15.12397 | 121983.059 | 11.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0522562 | 1.42196 | 11468.907 | 99.46 | | ^3B1u | 2 | 0.1092406 | 2.97259 | 23975.538 | 0.12 | | ^3B1u | 3 | 0.1101848 | 2.99828 | 24182.758 | 0.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0584281 | 1.58991 | 12823.491 | 65.73 | | ^1B2g | 2 | 0.4429746 | 12.05395 | 97221.686 | 31.21 | | ^1B2g | 3 | 0.7134572 | 19.41416 | 156585.762 | 87.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0557293 | 1.51647 | 12231.167 | 90.90 | | ^3B2g | 2 | 0.3552299 | 9.66630 | 77963.949 | 56.76 | | ^3B2g | 3 | 0.6922052 | 18.83586 | 151921.476 | 95.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0584281 | 1.58991 | 12823.491 | 65.73 | | ^1B3g | 2 | 0.4429746 | 12.05395 | 97221.686 | 31.21 | | ^1B3g | 3 | 0.7134572 | 19.41416 | 156585.762 | 87.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0557293 | 1.51647 | 12231.167 | 90.90 | | ^3B3g | 2 | 0.3552299 | 9.66630 | 77963.949 | 56.76 | | ^3B3g | 3 | 0.6922052 | 18.83586 | 151921.476 | 95.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1080575 | 2.94040 | 23715.888 | 0.03 | | ^1Au | 2 | 0.4779255 | 13.00501 | 104892.524 | 0.07 | | ^1Au | 3 | 0.7854276 | 21.37257 | 172381.432 | 0.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1092402 | 2.97258 | 23975.456 | 0.12 | | ^3Au | 2 | 0.3941632 | 10.72573 | 86508.819 | 0.18 | | ^3Au | 3 | 0.7673044 | 20.87941 | 168403.842 | 2.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2226705654 2 ^1Ag -199.2201643074 3 ^1Ag -198.8653398757 1 ^3Ag -198.5510989434 2 ^3Ag -198.5422387676 3 ^3Ag -198.5299908651 1 ^1B3u -199.2845913412 2 ^1B3u -198.8632652316 3 ^1B3u -198.5790872696 1 ^3B3u -199.3008579423 2 ^3B3u -198.9432905619 3 ^3B3u -198.6140536012 1 ^1B2u -199.2845913412 2 ^1B2u -198.8632652316 3 ^1B2u -198.5790872696 1 ^3B2u -199.3008579423 2 ^3B2u -198.9432905619 3 ^3B2u -198.6140536012 1 ^1B1g -199.2226719617 2 ^1B1g -198.8422186407 3 ^1B1g -198.5356893111 1 ^3B1g -199.2259540237 2 ^3B1g -198.9236928018 3 ^3B1g -198.5491034965 1 ^1B1u -198.9179739837 2 ^1B1u -198.8484305682 3 ^1B1u -198.7705637457 1 ^3B1u -199.2741032774 2 ^3B1u -199.2171188742 3 ^3B1u -199.2161747123 1 ^1B2g -199.2679313394 2 ^1B2g -198.8833848653 3 ^1B2g -198.6129022287 1 ^3B2g -199.2706301662 2 ^3B2g -198.9711295743 3 ^3B2g -198.6341542810 1 ^1B3g -199.2679313394 2 ^1B3g -198.8833848653 3 ^1B3g -198.6129022287 1 ^3B3g -199.2706301662 2 ^3B3g -198.9711295743 3 ^3B3g -198.6341542810 1 ^1Au -199.2183019270 2 ^1Au -198.8484339566 3 ^1Au -198.5409318602 1 ^3Au -199.2171192505 2 ^3Au -198.9321962785 3 ^3Au -198.5590550953 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 116925.210 29351.574 Date and time (Linux) : Thu Jan 23 04:26:59 2020 Host name : nazare049.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 hours 28 minutes 48 seconds Total wall time used in DALTON: 8 hours 9 minutes 13 seconds Date and time (Linux) : Thu Jan 23 04:26:59 2020 Host name : nazare049.cluster