************************************************************************ *************** 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 3.400 ******************************************************************* *********** 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 1.70000000 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 1.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 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: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 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 30.750147 0.000000 1.000000 0.000000 IC 30.750147 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 16435.01 MHz ( 0.548213 cm-1) @ Nuclear repulsion energy : 23.823529411765 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 1.82 seconds Total CPU time used in HERMIT: 2.05 seconds Total wall time used in HERMIT: 0.71 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.383841 -1.653783 -0.795295 Huckel EHT eigenvalues for symmetry : 2 -0.764479 Huckel EHT eigenvalues for symmetry : 3 -0.764479 Huckel EHT eigenvalues for symmetry : 5 -26.382569 -1.520667 -0.634245 Huckel EHT eigenvalues for symmetry : 6 -0.695521 Huckel EHT eigenvalues for symmetry : 7 -0.695521 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.618396138 1.60D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002189 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.673009306 2.55D-01 -5.46D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002412 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.675764408 4.98D-02 -2.76D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002537 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.675990310 1.49D-02 -2.26D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002343 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.676003580 2.74D-03 -1.33D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002403 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.676003968 8.07D-04 -3.88D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002373 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.676003998 1.08D-04 -3.03D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.676003998 1.04D-05 -5.51D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.676003998 1.23D-06 -1.20D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -198.676003998 2.99D-07 6.54D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -198.676003998410 2.99D-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 -26.45001172 -1.65533358 -0.63258560 0.44765728 0.68174279 1.51031837 1.53859453 1.99246393 2.13753871 4.16586025 4.36337517 5.06036491 5.17982139 5.20184567 5.77924962 10.97041077 11.82155889 11.84544104 11.91693383 14.20132286 14.87971401 14.91787027 15.05573776 2 B3u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211 4.48431963 5.13052214 5.19604788 11.81273519 11.87877730 14.30172387 14.80706930 14.96392479 15.14845526 31.16221998 33.83084768 3 B2u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211 4.48431963 5.13052214 5.19604788 11.81273519 11.87877730 14.30172387 14.80706930 14.96392479 15.14845526 31.16221998 33.83084768 4 B1g 1.51031837 4.36337517 5.20184567 11.84544104 11.91693383 14.87971401 15.05573776 31.21459965 5 B1u -26.44989478 -1.56536100 -0.10629216 0.51308029 0.85754111 1.63914575 2.01393541 2.27596526 2.88241118 4.56887842 4.93330696 5.10016589 5.29516874 5.49872080 6.73543950 11.31037008 11.86174444 11.91700734 12.03658395 14.32994048 14.89252619 14.90252025 6 B2g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674 4.74538630 5.21676149 5.66467525 11.88050226 11.89622655 14.30530260 14.88054197 15.15884043 15.46478520 31.46146720 34.01895719 7 B3g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674 4.74538630 5.21676149 5.66467525 11.88050226 11.89622655 14.30530260 14.88054197 15.15884043 15.46478520 31.46146720 34.01895719 8 Au 1.63914575 4.56887842 5.29516874 11.86174444 11.91700734 14.90252025 15.17235409 31.31077086 E(LUMO) : -0.10629216 au (symmetry 5) - E(HOMO) : -0.63258560 au (symmetry 1) ------------------------------------------ gap : 0.52629345 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.836 0.418 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.676003998410 @ Nuclear repulsion: 23.823529411765 @ Electronic energy: -222.499533410174 @ Final gradient norm: 0.000000298832 Date and time (Linux) : Wed Jan 22 20:17:48 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 0.0009 0.0877 -0.0208 -0.0000 0.0611 2 F :s 0.0038 0.6767 0.0925 0.0481 -0.0208 -0.0000 0.4706 3 F :s -0.0001 0.0067 0.0011 -0.8664 0.2087 -0.0000 -0.5213 4 F :s -0.0013 -0.0021 0.0062 0.0510 -0.0343 0.0000 0.5839 5 F :s -0.0017 -0.0139 0.0232 3.1394 -0.4654 0.0000 0.7753 6 F :pz -0.0029 -0.0267 0.6221 -0.0422 -0.3091 0.0000 -0.3389 7 F :pz 0.0015 0.0035 -0.0128 0.1036 0.6020 -0.0000 -0.0956 8 F :pz 0.0018 -0.0126 0.0358 -0.4687 -2.8861 0.0000 0.3597 9 F :pz 0.0007 0.0030 0.0263 0.2874 1.2576 -0.0000 0.1801 10 F :dxx -0.0006 0.0017 0.0006 -0.0320 0.0069 -0.0033 -0.0157 11 F :dyy -0.0006 0.0017 0.0006 -0.0320 0.0069 0.0033 -0.0157 12 F :dzz -0.0001 0.0009 -0.0007 -0.0325 0.0099 0.0000 -0.0245 13 F :dxx 0.0014 -0.0018 0.0005 -0.0593 0.0130 -0.0294 -0.0236 14 F :dyy 0.0014 -0.0018 0.0005 -0.0593 0.0130 0.0294 -0.0236 15 F :dzz -0.0008 0.0014 -0.0021 -0.0597 0.0155 0.0000 -0.0618 16 F :dxx 0.0001 0.0021 0.0023 -0.5676 0.1149 -0.3671 -0.1453 17 F :dyy 0.0001 0.0021 0.0023 -0.5676 0.1149 0.3671 -0.1453 18 F :dzz 0.0001 0.0051 -0.0148 -0.5810 0.1830 -0.0000 -0.6144 19 F :fxxz -0.0001 -0.0001 0.0002 0.0020 0.0159 -0.0009 -0.0032 20 F :fyyz -0.0001 -0.0001 0.0002 0.0020 0.0159 0.0009 -0.0032 21 F :fzzz -0.0001 -0.0001 0.0008 0.0027 0.0126 0.0000 0.0002 22 F :fxxz -0.0001 0.0016 -0.0039 0.0521 0.2875 0.0065 -0.0276 23 F :fyyz -0.0001 0.0016 -0.0039 0.0521 0.2875 -0.0065 -0.0276 24 F :fzzz -0.0001 0.0003 -0.0002 0.0492 0.2979 -0.0000 -0.0417 25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 0.0080 -0.0084 26 F :g500 -0.0003 0.0007 0.0001 -0.0211 0.0053 -0.0000 -0.0168 27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0112 28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 -0.0080 -0.0084 29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0112 30 F :g500 0.0000 0.0002 -0.0001 -0.0105 0.0023 0.0000 -0.0024 Orbital 8 9 10 11 12 13 1 F :s -0.2287 -0.0024 -0.1227 0.0000 0.3936 -0.0899 2 F :s -1.3181 -0.0230 -0.3988 0.0000 0.8534 -0.2383 3 F :s 2.2299 0.0394 1.1971 0.0000 -5.3276 1.1962 4 F :s -2.3582 0.0425 -1.7274 -0.0000 8.5974 -1.8764 5 F :s -3.5087 -0.0356 -0.8472 -0.0000 2.7923 -0.6274 6 F :pz -0.0855 0.7187 0.0627 -0.0000 -0.2148 -0.4031 7 F :pz -0.0927 1.6528 0.4132 0.0000 0.3968 1.1557 8 F :pz 0.2958 -7.2174 -2.8424 -0.0000 -2.0342 -6.3670 9 F :pz 0.0650 0.8854 0.3425 0.0000 0.2192 0.7051 10 F :dxx 0.0753 0.0009 0.0456 -0.0037 -0.1613 0.0109 11 F :dyy 0.0753 0.0009 0.0456 0.0037 -0.1613 0.0109 12 F :dzz 0.0749 0.0029 0.0493 -0.0000 -0.1762 0.0928 13 F :dxx 0.1698 0.0119 0.0923 -0.0049 -0.3937 0.0862 14 F :dyy 0.1698 0.0119 0.0923 0.0049 -0.3937 0.0862 15 F :dzz 0.1367 -0.0196 0.0528 -0.0000 -0.4013 0.0885 16 F :dxx 1.3250 0.1298 0.3711 0.0004 -1.4169 0.4361 17 F :dyy 1.3250 0.1298 0.3711 -0.0004 -1.4169 0.4361 18 F :dzz 1.0606 -0.1571 0.4009 0.0000 -1.3455 0.1187 19 F :fxxz -0.0001 0.0340 0.0584 0.0346 0.0212 0.0636 20 F :fyyz -0.0001 0.0340 0.0584 -0.0346 0.0212 0.0636 21 F :fzzz -0.0014 0.0314 0.0129 -0.0000 0.0201 0.0636 22 F :fxxz -0.0395 0.7645 0.0953 -0.3657 0.2897 0.9562 23 F :fyyz -0.0395 0.7645 0.0953 0.3657 0.2897 0.9562 24 F :fzzz -0.0350 0.7782 0.5523 0.0000 0.3164 0.9024 25 F :g500 0.0243 -0.0018 0.0171 -0.0028 -0.0566 -0.0031 26 F :g500 0.0486 -0.0037 0.0342 0.0000 -0.1131 -0.0062 27 F :g500 0.0557 0.0064 0.0366 -0.0014 -0.1238 0.0493 28 F :g500 0.0243 -0.0018 0.0171 0.0028 -0.0566 -0.0031 29 F :g500 0.0557 0.0064 0.0366 0.0014 -0.1238 0.0493 30 F :g500 0.0296 0.0049 0.0122 -0.0000 -0.0647 0.0468 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706 2 F :px -0.0043 0.4872 0.1878 -1.6305 0.1010 0.0000 -1.2430 3 F :px -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316 4 F :px -0.0104 1.1160 0.1733 -0.7012 0.0376 0.0000 -0.6668 5 F :dxz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488 6 F :dxz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050 7 F :dxz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588 8 F :fxxx 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711 9 F :fxyy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711 10 F :fxzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672 11 F :fxxx -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989 12 F :fxyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989 13 F :fxzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263 14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314 15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314 16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320 Orbital 8 9 10 11 1 F :px -0.2102 -0.0600 0.0000 5.3370 2 F :px 0.3968 0.0866 -0.0000 -2.5347 3 F :px -2.0879 -0.1801 -0.0000 -5.8824 4 F :px 0.2434 0.0424 -0.0000 -1.0790 5 F :dxz -0.1404 0.0062 0.0000 0.0019 6 F :dxz -0.0392 -0.0766 -0.0000 -0.1263 7 F :dxz 0.4231 0.0174 -0.0000 -0.0093 8 F :fxxx 0.0229 0.0024 0.0003 0.0465 9 F :fxyy 0.0229 0.0024 -0.0010 0.0465 10 F :fxzz 0.0165 -0.0091 0.0000 0.0416 11 F :fxxx 0.2982 0.0260 -0.0004 0.5709 12 F :fxyy 0.2982 0.0260 0.0013 0.5709 13 F :fxzz 0.3847 0.0184 0.0000 0.5806 14 F :g500 -0.0899 0.1717 -0.1443 0.0184 15 F :g500 -0.0899 0.1717 0.4330 0.0184 16 F :g500 -0.0908 -0.2099 0.0000 0.0132 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706 2 F :py -0.0043 0.4872 0.1878 -1.6305 0.1010 -0.0000 -1.2430 3 F :py -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316 4 F :py -0.0104 1.1160 0.1733 -0.7012 0.0376 -0.0000 -0.6668 5 F :dyz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488 6 F :dyz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050 7 F :dyz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588 8 F :fxxy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711 9 F :fyyy 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711 10 F :fyzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672 11 F :fxxy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989 12 F :fyyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989 13 F :fyzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263 14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314 15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314 16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320 Orbital 8 9 10 11 1 F :py -0.2102 -0.0600 0.0000 5.3370 2 F :py 0.3968 0.0866 -0.0000 -2.5347 3 F :py -2.0879 -0.1801 -0.0000 -5.8824 4 F :py 0.2434 0.0424 -0.0000 -1.0790 5 F :dyz -0.1404 0.0062 0.0000 0.0019 6 F :dyz -0.0392 -0.0766 -0.0000 -0.1263 7 F :dyz 0.4231 0.0174 -0.0000 -0.0093 8 F :fxxy 0.0229 0.0024 -0.0010 0.0465 9 F :fyyy 0.0229 0.0024 0.0003 0.0465 10 F :fyzz 0.0165 -0.0091 0.0000 0.0416 11 F :fxxy 0.2982 0.0260 0.0013 0.5709 12 F :fyyy 0.2982 0.0260 -0.0004 0.5709 13 F :fyzz 0.3847 0.0184 0.0000 0.5806 14 F :g500 -0.0899 0.1717 0.4330 0.0184 15 F :g500 -0.0899 0.1717 -0.1443 0.0184 16 F :g500 -0.0908 -0.2099 0.0000 0.0132 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 -0.0074 -0.1489 0.0026 -0.0000 -0.1812 0.0238 2 F :dxy 0.0588 -0.0098 -0.0398 0.0020 0.0000 4.0038 -0.3554 3 F :dxy 0.7343 0.0007 0.4861 -0.0064 0.0000 0.1109 -0.0203 4 F :fxyz 0.0019 0.0693 -0.0024 0.0030 -0.0000 0.0636 0.8112 5 F :fxyz -0.0131 -0.7313 0.0563 0.0049 0.0000 -0.0227 -0.3438 6 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 -0.2041 -0.5066 0.0459 7 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 0.2041 -0.5066 0.0459 8 F :g500 -0.0145 -0.0028 -0.0977 0.4626 0.0000 -0.5094 0.0428 Orbital 8 1 F :dxy -3.7868 2 F :dxy 15.3355 3 F :dxy -0.4390 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6345 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0044 0.0018 0.0553 0.0748 0.0000 -0.1523 2 F :s 0.0037 0.7038 -0.1103 0.0279 0.1056 -0.0000 -0.9104 3 F :s -0.0001 0.0106 -0.0187 -0.5427 -0.8999 -0.0000 1.4702 4 F :s -0.0014 -0.0039 0.0122 0.1002 -0.6450 0.0000 -1.8155 5 F :s -0.0016 -0.0079 -0.0419 1.6900 5.5538 0.0000 -1.7108 6 F :pz -0.0028 0.0456 0.6978 -0.3046 0.1726 0.0000 -0.4570 7 F :pz 0.0015 -0.0008 0.0250 0.3998 -0.4856 0.0000 -1.0748 8 F :pz 0.0016 -0.0038 -0.1200 -1.8532 2.0715 -0.0000 4.6042 9 F :pz 0.0006 -0.0043 0.1899 1.1250 -2.1346 -0.0000 -0.7889 10 F :dxx -0.0006 0.0021 -0.0012 -0.0205 -0.0272 -0.0033 0.0491 11 F :dyy -0.0006 0.0021 -0.0012 -0.0205 -0.0272 0.0033 0.0491 12 F :dzz -0.0001 0.0007 -0.0004 -0.0202 -0.0299 -0.0000 0.0502 13 F :dxx 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 -0.0336 0.0947 14 F :dyy 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 0.0336 0.0947 15 F :dzz -0.0008 0.0009 -0.0015 -0.0383 -0.0706 -0.0000 0.1261 16 F :dxx 0.0001 0.0042 -0.0093 -0.3327 -0.7464 -0.3773 0.6762 17 F :dyy 0.0001 0.0042 -0.0093 -0.3327 -0.7464 0.3773 0.6762 18 F :dzz 0.0002 0.0009 -0.0024 -0.3659 -0.7227 -0.0000 0.9825 19 F :fxxz -0.0001 -0.0000 0.0008 0.0088 -0.0066 0.0010 -0.0193 20 F :fyyz -0.0001 -0.0000 0.0008 0.0088 -0.0066 -0.0010 -0.0193 21 F :fzzz -0.0000 0.0001 0.0015 0.0087 -0.0070 0.0000 -0.0214 22 F :fxxz -0.0001 0.0002 0.0141 0.1921 -0.2102 -0.0056 -0.5032 23 F :fyyz -0.0001 0.0002 0.0141 0.1921 -0.2102 0.0056 -0.5032 24 F :fzzz -0.0001 0.0005 0.0145 0.1908 -0.2084 0.0000 -0.4919 25 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 0.0078 0.0195 26 F :g500 -0.0003 0.0009 -0.0007 -0.0140 -0.0188 0.0000 0.0389 27 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 0.0077 0.0328 28 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 -0.0078 0.0195 29 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 -0.0077 0.0328 30 F :g500 0.0000 0.0001 0.0000 -0.0060 -0.0106 -0.0000 0.0129 Orbital 8 9 10 11 12 1 F :s 0.1698 -0.0617 -0.0000 0.1002 0.2914 2 F :s 0.9655 -0.4156 -0.0000 0.0793 0.6339 3 F :s -1.9298 0.8385 -0.0000 -1.8298 -3.9864 4 F :s 0.8671 -1.2900 0.0000 3.1598 6.3296 5 F :s 6.3967 -0.6788 0.0000 0.6790 2.3678 6 F :pz -0.1415 0.3932 0.0000 0.4538 -0.4576 7 F :pz -0.7346 1.7670 0.0000 -0.6332 0.9600 8 F :pz 2.9209 -6.8720 -0.0000 2.7336 -5.0369 9 F :pz -1.7273 0.2822 -0.0000 -0.1835 0.4511 10 F :dxx -0.0580 0.0222 -0.0065 -0.0762 -0.1276 11 F :dyy -0.0580 0.0222 0.0065 -0.0762 -0.1276 12 F :dzz -0.0539 0.0150 -0.0000 0.0099 -0.1147 13 F :dxx -0.1663 0.0336 -0.0051 -0.1237 -0.2991 14 F :dyy -0.1663 0.0336 0.0051 -0.1237 -0.2991 15 F :dzz -0.0966 0.1304 -0.0000 -0.1832 -0.2933 16 F :dxx -1.5288 0.2143 0.0125 -0.3387 -1.0704 17 F :dyy -1.5288 0.2143 -0.0125 -0.3387 -1.0704 18 F :dzz -0.9132 0.9763 -0.0000 -0.6420 -1.0790 19 F :fxxz -0.0063 0.0230 -0.0318 -0.0308 0.0501 20 F :fyyz -0.0063 0.0230 0.0318 -0.0308 0.0501 21 F :fzzz -0.0101 0.0207 0.0000 -0.0158 0.0510 22 F :fxxz -0.3149 0.7104 0.3692 -0.2691 0.7540 23 F :fyyz -0.3149 0.7104 -0.3692 -0.2691 0.7540 24 F :fzzz -0.2954 0.7709 0.0000 -0.5266 0.7485 25 F :g500 -0.0172 0.0141 -0.0047 -0.0365 -0.0471 26 F :g500 -0.0344 0.0282 -0.0000 -0.0729 -0.0942 27 F :g500 -0.0429 0.0065 -0.0041 -0.0122 -0.0867 28 F :g500 -0.0172 0.0141 0.0047 -0.0365 -0.0471 29 F :g500 -0.0429 0.0065 0.0041 -0.0122 -0.0867 30 F :g500 -0.0273 -0.0040 -0.0000 0.0180 -0.0381 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905 2 F :px -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514 3 F :px -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158 4 F :px -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781 5 F :dxz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395 6 F :dxz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105 7 F :dxz 0.0019 0.0111 0.8366 -0.0637 0.0000 -0.1172 0.1119 8 F :fxxx 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685 9 F :fxyy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685 10 F :fxzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773 11 F :fxxx 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074 12 F :fxyy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074 13 F :fxzz 0.0012 0.2737 -0.0943 -0.8167 0.0000 -0.6698 -0.9754 14 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246 15 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246 16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233 Orbital 8 9 10 11 1 F :px 0.0711 0.0000 -0.1110 5.3001 2 F :px -0.2455 -0.0000 0.1352 -2.4548 3 F :px 1.2073 -0.0000 -0.1979 -6.0378 4 F :px 0.0338 -0.0000 0.0487 -1.0146 5 F :dxz 0.1509 0.0000 -0.0049 -0.0060 6 F :dxz 0.0076 -0.0000 -0.1037 0.1126 7 F :dxz -0.6861 -0.0000 0.0458 0.0085 8 F :fxxx -0.0083 0.0006 0.0042 0.0526 9 F :fxyy -0.0083 -0.0018 0.0042 0.0526 10 F :fxzz -0.0237 0.0000 -0.0236 0.0072 11 F :fxxx -0.2394 -0.0003 0.0316 0.5891 12 F :fxyy -0.2394 0.0009 0.0316 0.5891 13 F :fxzz 0.0692 0.0000 0.0202 0.5988 14 F :g500 0.0908 -0.1443 -0.1544 -0.0173 15 F :g500 0.0908 0.4330 -0.1544 -0.0173 16 F :g500 0.1016 0.0000 0.2271 -0.0100 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905 2 F :py -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514 3 F :py -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158 4 F :py -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781 5 F :dyz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395 6 F :dyz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105 7 F :dyz 0.0019 0.0111 0.8366 -0.0637 -0.0000 -0.1172 0.1119 8 F :fxxy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685 9 F :fyyy 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685 10 F :fyzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773 11 F :fxxy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074 12 F :fyyy 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074 13 F :fyzz 0.0012 0.2737 -0.0943 -0.8167 -0.0000 -0.6698 -0.9754 14 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246 15 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246 16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233 Orbital 8 9 10 11 1 F :py 0.0711 0.0000 -0.1110 5.3001 2 F :py -0.2455 -0.0000 0.1352 -2.4548 3 F :py 1.2073 -0.0000 -0.1979 -6.0378 4 F :py 0.0338 -0.0000 0.0487 -1.0146 5 F :dyz 0.1509 0.0000 -0.0049 -0.0060 6 F :dyz 0.0076 -0.0000 -0.1037 0.1126 7 F :dyz -0.6861 0.0000 0.0458 0.0085 8 F :fxxy -0.0083 -0.0018 0.0042 0.0526 9 F :fyyy -0.0083 0.0006 0.0042 0.0526 10 F :fyzz -0.0237 -0.0000 -0.0236 0.0072 11 F :fxxy -0.2394 0.0009 0.0316 0.5891 12 F :fyyy -0.2394 -0.0003 0.0316 0.5891 13 F :fyzz 0.0692 0.0000 0.0202 0.5988 14 F :g500 0.0908 0.4330 -0.1544 -0.0173 15 F :g500 0.0908 -0.1443 -0.1544 -0.0173 16 F :g500 0.1016 0.0000 0.2271 -0.0100 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0131 -0.1542 -0.0056 -0.0000 -0.1876 0.0401 2 F :dxy 0.0673 -0.0102 -0.0281 -0.0058 0.0000 3.9964 -0.6850 3 F :dxy 0.7546 0.0251 0.5306 0.0090 0.0000 0.1224 -0.0327 4 F :fxyz -0.0020 -0.0635 0.0062 -0.0095 -0.0000 -0.1294 -0.8079 5 F :fxyz 0.0112 0.7384 -0.0875 -0.0008 0.0000 0.0522 0.3597 6 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 -0.2041 -0.5069 0.0883 7 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 0.2041 -0.5069 0.0883 8 F :g500 -0.0153 -0.0082 -0.1028 0.4628 0.0000 -0.5040 0.0802 Orbital 8 1 F :dxy -3.7902 2 F :dxy 15.3397 3 F :dxy -0.4608 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6366 Total CPU time used in SIRIUS : 0.87 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Wed Jan 22 20:17:48 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 -26.4500 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4499 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 : -199.2969236940327846 Iter. 1: Coupled cluster CC2 energy : -199.2968961267938823 Iter. 2: Coupled cluster CC2 energy : -199.3106080640704363 Iter. 3: Coupled cluster CC2 energy : -199.3153127824064939 Iter. 4: Coupled cluster CC2 energy : -199.3152706453877556 Iter. 5: Coupled cluster CC2 energy : -199.3152519390741020 Iter. 6: Coupled cluster CC2 energy : -199.3152685038296283 Iter. 7: Coupled cluster CC2 energy : -199.3152698042661655 Iter. 8: Coupled cluster CC2 energy : -199.3152694025049811 Iter. 9: Coupled cluster CC2 energy : -199.3152693790738397 Iter. 10: Coupled cluster CC2 energy : -199.3152693914806548 Iter. 11: Coupled cluster CC2 energy : -199.3152693928005590 CC2 energy converged to within 0.10D-07 is -199.315269392801 Final 2-norm of the CC vector function: 2.87181784D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6760039984 Total MP2 energy: -199.2969236940 Total CC2 energy: -199.3152693928 +--------------------------------------------+ ! 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 0.8003150849 21.7776812645 2 0.8109613558 22.0673810313 3 0.8413332279 22.8938417117 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.514954307890093 @@ 1 2 -198.504308037028551 @@ 1 3 -198.473936164949635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2683 % Double Excitation Contribution : 10.7317 % ||T1||/||T2|| : 2.8841 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 | | 0.659675 | | 3 3 | 1 1 | 70 | | -0.659701 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.073069 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.073079 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.184946 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.184949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188964 Printed all double excitations greater than 0.065518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1246 % Double Excitation Contribution : 14.8754 % ||T1||/||T2|| : 2.3922 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 | | -0.574940 | | 3 3 | 1 1 | 70 | | -0.574941 | | 6 6 | 1 1 | 113 | | 0.243723 | | 7 7 | 1 1 | 128 | | 0.243726 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.146153 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.092737 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.092738 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.191631 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.191633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.184526 Printed all double excitations greater than 0.077137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3629 % Double Excitation Contribution : 14.6371 % ||T1||/||T2|| : 2.4149 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 | | 0.794954 | | 1 1 | 2 2 | 29 | | -0.258361 | | 5 5 | 1 1 | 85 | | -0.299098 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.324838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.184784 Printed all double excitations greater than 0.076517 -------------------------- 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 0.7693662066 20.9355194458 2 0.7898843226 21.4938457839 3 0.8137457018 22.1431469413 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.545903186204498 @@ 1 2 -198.525385070192925 @@ 1 3 -198.501523690983987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5595 % Double Excitation Contribution (+/-): 1.4734 % / 1.9670 % ||T1||/||T2|| : 5.2977 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 | | 0.671160 | | 3 3 | 1 1 | 70 | | 0.671160 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.072176 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.072176 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.084479 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.084479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5772 % Double Excitation Contribution (+/-): 1.8406 % / 2.5822 % ||T1||/||T2|| : 4.6486 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 | | -0.689490 | | 3 3 | 1 1 | 70 | | 0.689490 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.083338 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.083338 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.091125 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.091125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2412 % Double Excitation Contribution (+/-): 0.3748 % / 1.3841 % ||T1||/||T2|| : 7.4737 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 | | 0.604270 | | 5 5 | 1 1 | 85 | | -0.753835 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.063894 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.038248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.026524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0700826610 1.9070462158 2 0.6998655756 19.0443110725 3 0.7437907958 20.2395771173 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.245186731767575 @@ 2 2 -198.615403817218663 @@ 2 3 -198.571478596963829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5778 % Double Excitation Contribution : 8.4222 % ||T1||/||T2|| : 3.2975 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 | | 0.951830 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.237723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191393 Printed all double excitations greater than 0.058042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7064 % Double Excitation Contribution : 13.2936 % ||T1||/||T2|| : 2.5539 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 | | -0.837564 | | 5 6 | 2 1 | 82 | | 0.395079 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.158975 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.261113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186233 Printed all double excitations greater than 0.072921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8716 % Double Excitation Contribution : 7.1284 % ||T1||/||T2|| : 3.6095 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 | | 0.441083 | | 5 6 | 2 1 | 82 | | 0.851349 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.171911 | | 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.067110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.053398 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** 2 8.36112400D-01 1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 8.36112400D-01-1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.03843646 2 0.83611240 3 0.83611240 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01021102 3 -0.01021102 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0382811275 1.0416824680 2 0.6891183244 18.7518634921 3 0.7248752279 19.7248583293 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.276988265315396 @@ 2 2 -198.626151068373503 @@ 2 3 -198.590394164950084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9217 % Double Excitation Contribution (+/-): 0.3599 % / 1.7184 % ||T1||/||T2|| : 6.8641 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 | | 0.982352 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.100406 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0650 % Double Excitation Contribution (+/-): 2.0473 % / 2.8878 % ||T1||/||T2|| : 4.3890 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 | | -0.957291 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.118649 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.048093 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049512 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.130193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2929 % Double Excitation Contribution (+/-): 1.4709 % / 2.2363 % ||T1||/||T2|| : 5.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.958616 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.101320 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.107927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038508 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0700826610 1.9070462158 2 0.6998655756 19.0443110725 3 0.7437907958 20.2395771173 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.245186731767575 @@ 3 2 -198.615403817218663 @@ 3 3 -198.571478596963857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5778 % Double Excitation Contribution : 8.4222 % ||T1||/||T2|| : 3.2975 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 | | 0.951830 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.237723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191393 Printed all double excitations greater than 0.058042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7064 % Double Excitation Contribution : 13.2936 % ||T1||/||T2|| : 2.5539 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 | | -0.837564 | | 5 7 | 2 1 | 90 | | 0.395079 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.158975 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.261113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186233 Printed all double excitations greater than 0.072921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8716 % Double Excitation Contribution : 7.1284 % ||T1||/||T2|| : 3.6095 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 | | 0.441083 | | 5 7 | 2 1 | 90 | | 0.851349 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.171911 | | 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.067110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.053398 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** 2 8.36112400D-01 1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 8.36112400D-01-1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.03843646 2 0.83611240 3 0.83611240 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01021102 3 -0.01021102 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0382811275 1.0416824680 2 0.6891183244 18.7518634921 3 0.7248752279 19.7248583293 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.276988265315396 @@ 3 2 -198.626151068373503 @@ 3 3 -198.590394164950084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9217 % Double Excitation Contribution (+/-): 0.3599 % / 1.7184 % ||T1||/||T2|| : 6.8641 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 | | 0.982352 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.100406 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0650 % Double Excitation Contribution (+/-): 2.0473 % / 2.8878 % ||T1||/||T2|| : 4.3890 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 | | -0.957291 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.118649 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.048093 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049512 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.130193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2929 % Double Excitation Contribution (+/-): 1.4709 % / 2.2363 % ||T1||/||T2|| : 5.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.958616 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.101320 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.107927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038508 ******************************************************************************* -------------------------- 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. 32 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 0.8003161030 21.7777089694 2 0.8011454586 21.8002768818 3 0.8890339613 24.1918446968 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.514953289754857 @@ 4 2 -198.514123934208925 @@ 4 3 -198.426235431494263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7243 % Double Excitation Contribution : 11.2757 % ||T1||/||T2|| : 2.8051 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 | | 0.657674 | | 3 2 | 1 1 | 17 | | 0.657674 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.072851 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.072851 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.184380 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.184380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188387 Printed all double excitations greater than 0.067159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9720 % Double Excitation Contribution : 11.0280 % ||T1||/||T2|| : 2.8404 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 | | -0.659617 | | 3 2 | 1 1 | 17 | | 0.659617 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071360 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.071360 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.184146 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.184146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188650 Printed all double excitations greater than 0.066417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0172 % Double Excitation Contribution : 7.9828 % ||T1||/||T2|| : 3.3951 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 | | -0.661000 | | 7 6 | 1 1 | 55 | | -0.661000 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.150229 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.150229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056508 ******************************************************************************* -------------------------- 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. 32 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 0.7898846162 21.4938537723 2 0.8010078550 21.7965324986 3 0.8758763862 23.8338088654 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.525384776625003 @@ 4 2 -198.514261537765634 @@ 4 3 -198.439393006597868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5771 % Double Excitation Contribution (+/-): 1.8407 % / 2.5822 % ||T1||/||T2|| : 4.6486 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 | | 0.689490 | | 3 2 | 1 1 | 17 | | 0.689490 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.083339 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.083339 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.091125 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.091125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9339 % Double Excitation Contribution (+/-): 2.1125 % / 2.9536 % ||T1||/||T2|| : 4.3289 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 | | -0.681513 | | 3 2 | 1 1 | 17 | | 0.681513 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.087165 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.087165 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.095068 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.095068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1827 % Double Excitation Contribution (+/-): 1.5781 % / 2.2393 % ||T1||/||T2|| : 5.0196 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 | | 0.688909 | | 7 6 | 1 1 | 55 | | 0.688909 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.074336 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.080828 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.074336 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.080828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039076 ******************************************************************************* -------------------------- 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.114 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4424963232 12.0409374615 2 0.7633289999 20.7712386942 3 0.8035208791 21.8649153627 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.872773069622184 @@ 5 2 -198.551940392926326 @@ 5 3 -198.511748513673240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2640 % Double Excitation Contribution : 3.7360 % ||T1||/||T2|| : 5.0761 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 | | 0.223372 | | 3 7 | 1 1 | 129 | | 0.223372 | | 5 1 | 1 2 | 29 | | 0.910412 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.045095 | | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.046431 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.054046 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.058220 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.047727 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.047728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4211 % Double Excitation Contribution : 9.5789 % ||T1||/||T2|| : 3.0724 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 | | 0.670169 | | 3 7 | 1 1 | 129 | | -0.670171 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.165802 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.165804 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.074039 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.074039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2823 % Double Excitation Contribution : 11.7177 % ||T1||/||T2|| : 2.7448 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 | | 0.580085 | | 3 7 | 1 1 | 129 | | 0.580089 | | 5 1 | 1 2 | 29 | | -0.191053 | | 5 1 | 2 2 | 30 | | -0.266211 | | 6 2 | 1 1 | 57 | | -0.213030 | | 7 3 | 1 1 | 72 | | -0.213032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.174168 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.174168 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.090488 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.090489 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068720 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.187917 Printed all double excitations greater than 0.068462 ******************************************************************************* -------------------------- 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.114 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0678520979 1.8463495066 2 0.7352313598 20.0066630147 3 0.7530341201 20.4911007639 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.247417294855268 @@ 5 2 -198.580038033003234 @@ 5 3 -198.562235272748524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5141 % Double Excitation Contribution (+/-): 0.1156 % / 0.3703 % ||T1||/||T2|| : 14.3107 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 | | 0.987736 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.019098 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.017435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6833 % Double Excitation Contribution (+/-): 1.4641 % / 1.8527 % ||T1||/||T2|| : 5.3991 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 | | 0.684688 | | 3 7 | 1 1 | 129 | | 0.684603 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.078805 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.078794 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.070762 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.070751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1370 % Double Excitation Contribution (+/-): 1.5947 % / 2.2682 % ||T1||/||T2|| : 4.9887 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 | | 0.691385 | | 3 7 | 1 1 | 129 | | -0.691472 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.082596 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.082604 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.076049 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.076056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039309 ******************************************************************************* -------------------------- 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 0.1139194501 3.0999059258 2 0.6636260162 18.0581824980 3 0.7746723342 21.0799065218 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.201349942696652 @@ 6 2 -198.651643376620399 @@ 6 3 -198.540597058633921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1507 % Double Excitation Contribution : 9.8493 % ||T1||/||T2|| : 3.0254 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 | | 0.944681 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.262519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.189895 Printed all double excitations greater than 0.062767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7922 % Double Excitation Contribution : 10.2078 % ||T1||/||T2|| : 2.9659 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 | | 0.935288 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.096872 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.233922 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.064148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.189518 Printed all double excitations greater than 0.063899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6232 % Double Excitation Contribution : 10.3768 % ||T1||/||T2|| : 2.9389 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 | | 0.926286 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.239084 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.077089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189339 Printed all double excitations greater than 0.064426 ******************************************************************************* -------------------------- 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 3 8.66223500D-01 3.76825899D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09061144 2 0.65437807 3 0.86622350 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00376826 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0905345230 2.4635696887 2 0.6529110141 17.7666124595 3 0.7642979530 20.7976052498 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.224734869835260 @@ 6 2 -198.662358378705022 @@ 6 3 -198.550971439807199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7069 % Double Excitation Contribution (+/-): 0.3393 % / 1.9538 % ||T1||/||T2|| : 6.5276 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 | | 0.981721 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.110227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9158 % Double Excitation Contribution (+/-): 1.6745 % / 2.4098 % ||T1||/||T2|| : 4.8461 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 | | 0.969754 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.115732 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.106487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4041 % Double Excitation Contribution (+/-): 1.8558 % / 2.7402 % ||T1||/||T2|| : 4.5561 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 | | 0.967104 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.115670 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.124442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042876 ******************************************************************************* -------------------------- 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 0.1139194501 3.0999059258 2 0.6636260162 18.0581824980 3 0.7746723342 21.0799065218 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.201349942696623 @@ 7 2 -198.651643376620427 @@ 7 3 -198.540597058633892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1507 % Double Excitation Contribution : 9.8493 % ||T1||/||T2|| : 3.0254 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 | | 0.944681 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.262519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.189895 Printed all double excitations greater than 0.062767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7922 % Double Excitation Contribution : 10.2078 % ||T1||/||T2|| : 2.9659 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 | | 0.935288 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.096872 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.233922 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.064148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.189518 Printed all double excitations greater than 0.063899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6232 % Double Excitation Contribution : 10.3768 % ||T1||/||T2|| : 2.9389 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 | | 0.926286 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.239084 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.077089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189339 Printed all double excitations greater than 0.064426 ******************************************************************************* -------------------------- 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 3 8.66223500D-01 3.76825899D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09061144 2 0.65437807 3 0.86622350 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00376826 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0905345229 2.4635696881 2 0.6529110141 17.7666124593 3 0.7642979530 20.7976052492 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.224734869856348 @@ 7 2 -198.662358378709683 @@ 7 3 -198.550971439829368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7069 % Double Excitation Contribution (+/-): 0.3393 % / 1.9538 % ||T1||/||T2|| : 6.5276 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 | | 0.981721 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.110227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9158 % Double Excitation Contribution (+/-): 1.6745 % / 2.4098 % ||T1||/||T2|| : 4.8461 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 | | 0.969754 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.115732 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.106487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4041 % Double Excitation Contribution (+/-): 1.8558 % / 2.7402 % ||T1||/||T2|| : 4.5561 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 | | 0.967104 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.115670 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.124442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042876 ******************************************************************************* -------------------------- 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. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7633285744 20.7712271173 2 0.7645175041 20.8035795387 3 0.9247172363 25.1628360032 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.551940818370468 @@ 8 2 -198.550751888721607 @@ 8 3 -198.390552156475280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4209 % Double Excitation Contribution : 9.5791 % ||T1||/||T2|| : 3.0724 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 | | 0.670486 | | 3 6 | 1 1 | 55 | | 0.669853 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.165724 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.165883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5631 % Double Excitation Contribution : 9.4369 % ||T1||/||T2|| : 3.0979 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 | | -0.670483 | | 3 6 | 1 1 | 55 | | 0.670801 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.165950 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.165872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.190329 Printed all double excitations greater than 0.061439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4293 % Double Excitation Contribution : 9.5707 % ||T1||/||T2|| : 3.0738 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 | | -0.665129 | | 7 2 | 1 1 | 17 | | -0.665642 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.171617 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.171479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190189 Printed all double excitations greater than 0.061873 ******************************************************************************* -------------------------- 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. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7530327689 20.4910639963 2 0.7646605929 20.8074731834 3 0.9138173844 24.8662359458 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.562236623933956 @@ 8 2 -198.550608799907025 @@ 8 3 -198.401452008358859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1369 % Double Excitation Contribution (+/-): 1.5948 % / 2.2683 % ||T1||/||T2|| : 4.9886 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 | | 0.691433 | | 3 6 | 1 1 | 55 | | 0.691424 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.082600 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.082602 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.076053 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.076054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7504 % Double Excitation Contribution (+/-): 1.7533 % / 2.4964 % ||T1||/||T2|| : 4.7467 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 | | 0.689653 | | 3 6 | 1 1 | 55 | | -0.689630 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.085289 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.085290 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.078627 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.078628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6099 % Double Excitation Contribution (+/-): 1.8240 % / 2.5661 % ||T1||/||T2|| : 4.6668 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 | | 0.688163 | | 7 2 | 1 1 | 17 | | 0.688103 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.081669 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.089437 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.081678 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.089446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041905 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 : -199.3152693928005590 Iter. 1: Coupled cluster CCSD energy : -199.2675250936650571 Iter. 2: Coupled cluster CCSD energy : -199.2814138489545144 Iter. 3: Coupled cluster CCSD energy : -199.2934328112712024 Iter. 4: Coupled cluster CCSD energy : -199.2947560750113212 Iter. 5: Coupled cluster CCSD energy : -199.2950212866106767 Iter. 6: Coupled cluster CCSD energy : -199.2950993068218679 Iter. 7: Coupled cluster CCSD energy : -199.2950971893197618 Iter. 8: Coupled cluster CCSD energy : -199.2950615933139034 Iter. 9: Coupled cluster CCSD energy : -199.2950551934244174 Iter. 10: Coupled cluster CCSD energy : -199.2950538387370045 Iter. 11: Coupled cluster CCSD energy : -199.2950524433877035 Iter. 12: Coupled cluster CCSD energy : -199.2950529528874029 Iter. 13: Coupled cluster CCSD energy : -199.2950525726573403 Iter. 14: Coupled cluster CCSD energy : -199.2950527415827366 Iter. 15: Coupled cluster CCSD energy : -199.2950527431138426 CCSD energy converged to within 0.10D-07 is -199.295052743114 Final 2-norm of the CC vector function: 5.39502632D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6760039984 Total RSTAR energy: -199.3152693928 Total CCSD energy: -199.2950527431 +--------------------------------------------+ ! 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 0.2496616603 6.7936393619 2 0.2516081653 6.8466064569 3 0.5970908978 16.2476698272 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.045391082776149 @@ 1 2 -199.043444577795128 @@ 1 3 -198.697961845353177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0995 % Double Excitation Contribution : 99.9005 % ||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 2 | 1 1 | 55 | | -0.015013 | | 3 3 | 1 1 | 70 | | 0.015013 | | 6 6 | 1 1 | 113 | | 0.014002 | | 7 7 | 1 1 | 128 | | -0.014002 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.540671 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540671 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.431316 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.431316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006310 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1173 % Double Excitation Contribution : 99.8827 % ||T1||/||T2|| : 0.0343 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 | | 0.014989 | | 3 3 | 1 1 | 70 | | 0.014989 | | 5 5 | 1 1 | 85 | | 0.012345 | | 6 6 | 1 1 | 113 | | -0.014326 | | 7 7 | 1 1 | 128 | | -0.014326 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535638 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.535637 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.437302 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.437301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.006850 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2915 % Double Excitation Contribution : 86.7085 % ||T1||/||T2|| : 0.3915 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 | | -0.080323 | | 1 1 | 2 2 | 29 | | 0.192172 | | 1 1 | 4 2 | 31 | | 0.129569 | | 5 5 | 1 1 | 85 | | 0.250283 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.870194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.072915 Printed all double excitations greater than 0.186235 -------------------------- 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 0.7894616852 21.4823452339 2 0.8028451565 21.8465280139 3 0.8272075172 22.5094615714 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.505591057955115 @@ 1 2 -198.492207586641229 @@ 1 3 -198.467845225933331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6331 % Double Excitation Contribution (+/-): 0.3167 % / 2.0503 % ||T1||/||T2|| : 6.4225 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 | | 0.502596 | | 3 3 | 1 1 | 70 | | 0.502596 | | 5 5 | 1 1 | 85 | | 0.532223 | | 6 6 | 1 1 | 113 | | 0.250313 | | 7 7 | 1 1 | 128 | | 0.250313 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.036027 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.036027 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.068511 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052251 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5010 % Double Excitation Contribution (+/-): 0.3455 % / 2.1535 % ||T1||/||T2|| : 6.2463 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 | | 0.551738 | | 2 2 | 1 1 | 55 | | 0.390550 | | 3 3 | 1 1 | 70 | | 0.390550 | | 5 5 | 1 1 | 85 | | -0.523463 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.083412 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.057214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.031616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7953 % Double Excitation Contribution (+/-): 0.3192 % / 1.8855 % ||T1||/||T2|| : 6.6601 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 | | -0.649923 | | 3 3 | 1 1 | 70 | | 0.649923 | | 6 6 | 1 1 | 113 | | -0.250984 | | 7 7 | 1 1 | 128 | | 0.250984 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.041499 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.041499 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.064474 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.064474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029697 ******************************************************************************* -------------------------- 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 0.0575228574 1.5652765726 2 0.6033307559 16.4174650050 3 0.7565510552 20.5868014382 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.237529885748899 @@ 2 2 -198.691721987195592 @@ 2 3 -198.538501687887987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8178 % Double Excitation Contribution : 15.1822 % ||T1||/||T2|| : 2.3636 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 | | 0.915508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.357743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.184193 Printed all double excitations greater than 0.077929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7603 % Double Excitation Contribution : 85.2397 % ||T1||/||T2|| : 0.4161 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 | | -0.123364 | | 5 6 | 1 1 | 81 | | 0.342467 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.879472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.076838 Printed all double excitations greater than 0.184651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0241 % Double Excitation Contribution : 6.9759 % ||T1||/||T2|| : 3.6517 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 | | 0.841012 | | 5 6 | 2 1 | 82 | | 0.464903 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.086289 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.149423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052824 ******************************************************************************* -------------------------- 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 0.0315697528 0.8590566721 2 0.5313384886 14.4584557601 3 0.7237506643 19.6942573981 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.263482990341345 @@ 2 2 -198.763714254466151 @@ 2 3 -198.571302078828779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8222 % Double Excitation Contribution (+/-): 0.1498 % / 3.0279 % ||T1||/||T2|| : 5.5198 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 | | 0.975932 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.152668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0311 % Double Excitation Contribution (+/-): 2.7286 % / 67.2403 % ||T1||/||T2|| : 0.6551 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 | | -0.213449 | | 1 2 | 4 1 | 34 | | -0.124517 | | 5 6 | 1 1 | 81 | | 0.464319 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.783868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.109601 Printed all double excitations greater than 0.167295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6763 % Double Excitation Contribution (+/-): 0.3238 % / 1.9999 % ||T1||/||T2|| : 6.4835 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 | | -0.821526 | | 5 6 | 2 1 | 82 | | -0.534402 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.031551 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.061421 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.041024 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.067852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030487 ******************************************************************************* -------------------------- 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 0.0575228574 1.5652765726 2 0.6033307559 16.4174650050 3 0.7565510552 20.5868014382 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.237529885748899 @@ 3 2 -198.691721987195592 @@ 3 3 -198.538501687887987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8178 % Double Excitation Contribution : 15.1822 % ||T1||/||T2|| : 2.3636 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 | | 0.915508 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.357743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.184193 Printed all double excitations greater than 0.077929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7603 % Double Excitation Contribution : 85.2397 % ||T1||/||T2|| : 0.4161 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 | | -0.123364 | | 5 7 | 1 1 | 89 | | 0.342467 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.879472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.076838 Printed all double excitations greater than 0.184651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0241 % Double Excitation Contribution : 6.9759 % ||T1||/||T2|| : 3.6517 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 | | 0.841012 | | 5 7 | 2 1 | 90 | | 0.464903 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.086289 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.149423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052824 ******************************************************************************* -------------------------- 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 0.0315697528 0.8590566721 2 0.5313384886 14.4584557601 3 0.7237506643 19.6942573981 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.263482990341345 @@ 3 2 -198.763714254466151 @@ 3 3 -198.571302078828779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8222 % Double Excitation Contribution (+/-): 0.1498 % / 3.0279 % ||T1||/||T2|| : 5.5198 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 | | 0.975932 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.152668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0311 % Double Excitation Contribution (+/-): 2.7286 % / 67.2403 % ||T1||/||T2|| : 0.6551 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 | | -0.213449 | | 1 3 | 4 1 | 42 | | -0.124517 | | 5 7 | 1 1 | 89 | | 0.464319 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.783868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.109601 Printed all double excitations greater than 0.167295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6763 % Double Excitation Contribution (+/-): 0.3238 % / 1.9999 % ||T1||/||T2|| : 6.4835 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 | | -0.821526 | | 5 7 | 2 1 | 90 | | -0.534402 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.031551 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.061421 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.041024 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.067852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030487 ******************************************************************************* -------------------------- 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 0.2496607958 6.7936158372 2 0.7357072050 20.0196114226 3 0.8493780942 23.1127536619 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.045391947293410 @@ 4 2 -198.559345538066168 @@ 4 3 -198.445674648874160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0508 % Double Excitation Contribution : 99.9492 % ||T1||/||T2|| : 0.0226 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 | | -0.010729 | | 3 2 | 1 1 | 17 | | -0.010729 | | 6 7 | 1 1 | 70 | | 0.010004 | | 7 6 | 1 1 | 55 | | 0.010004 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.772845 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.616482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.004509 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8598 % Double Excitation Contribution : 99.1402 % ||T1||/||T2|| : 0.0931 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 | | -0.055715 | | 3 2 | 1 1 | 17 | | -0.055715 | | 6 7 | 1 1 | 70 | | -0.032422 | | 7 6 | 1 1 | 55 | | -0.032422 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.587359 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.743413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.018545 Printed all double excitations greater than 0.199138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5366 % Double Excitation Contribution : 7.4634 % ||T1||/||T2|| : 3.5212 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 | | -0.650110 | | 3 2 | 1 1 | 17 | | 0.650110 | | 6 7 | 1 1 | 70 | | -0.194320 | | 7 6 | 1 1 | 55 | | 0.194320 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.074867 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.074867 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.132700 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.132700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054639 ******************************************************************************* -------------------------- 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 0.2470633800 6.7229365586 2 0.6532528785 17.7759150640 3 0.8272072945 22.5094555111 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.047989363068695 @@ 4 2 -198.641799864582168 @@ 4 3 -198.467845448642862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1943 % Double Excitation Contribution (+/-): 0.0708 % / 99.7349 % ||T1||/||T2|| : 0.0441 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 | | 0.020128 | | 3 2 | 1 1 | 17 | | -0.020128 | | 6 7 | 1 1 | 70 | | -0.020257 | | 7 6 | 1 1 | 55 | | 0.020257 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.787724 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.595342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.008816 Printed all double excitations greater than 0.199806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4780 % Double Excitation Contribution (+/-): 0.0997 % / 98.4223 % ||T1||/||T2|| : 0.1225 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 | | 0.071372 | | 3 2 | 1 1 | 17 | | -0.071372 | | 6 7 | 1 1 | 70 | | 0.042916 | | 7 6 | 1 1 | 55 | | -0.042916 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.564398 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.757258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.024315 Printed all double excitations greater than 0.198517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7952 % Double Excitation Contribution (+/-): 0.3193 % / 1.8855 % ||T1||/||T2|| : 6.6600 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 | | 0.649926 | | 3 2 | 1 1 | 17 | | 0.649926 | | 6 7 | 1 1 | 70 | | 0.250976 | | 7 6 | 1 1 | 55 | | 0.250976 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.041515 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.041515 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.064460 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.064460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029697 ******************************************************************************* -------------------------- 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 0.4410270484 12.0009564613 2 0.7290440685 19.8382982553 3 0.7691990660 20.9309713199 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.854025694701733 @@ 5 2 -198.566008674564358 @@ 5 3 -198.525853677076753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5716 % Double Excitation Contribution : 7.4284 % ||T1||/||T2|| : 3.5301 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 | | 0.212514 | | 3 7 | 1 1 | 129 | | 0.212514 | | 5 1 | 1 2 | 29 | | 0.892264 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.089983 | | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.076638 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.091779 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.109484 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.109484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3624 % Double Excitation Contribution : 98.6376 % ||T1||/||T2|| : 0.1175 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 | | -0.075697 | | 3 7 | 1 1 | 129 | | 0.075697 | | 6 2 | 1 1 | 57 | | -0.030304 | | 7 3 | 1 1 | 72 | | 0.030304 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.667809 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.667809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.023344 Printed all double excitations greater than 0.198633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4447 % Double Excitation Contribution : 92.5553 % ||T1||/||T2|| : 0.2836 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 | | 0.240855 | | 5 1 | 1 2 | 29 | | 0.109766 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.632520 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.632520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.054570 Printed all double excitations greater than 0.192411 ******************************************************************************* -------------------------- 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 0.0445759767 1.2129740277 2 0.2555567950 6.9540541371 3 0.2564492930 6.9783402427 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.250476766442915 @@ 5 2 -199.039495948081225 @@ 5 3 -199.038603450095906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5183 % Double Excitation Contribution (+/-): 0.1041 % / 0.3776 % ||T1||/||T2|| : 14.3735 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 | | 0.987723 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003089 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007936 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007123 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009720 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008067 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004588 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005481 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005710 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007570 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.002936 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009858 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009981 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004612 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003190 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004093 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004093 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006358 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009389 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011190 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005055 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004576 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005053 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003565 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003738 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007570 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006479 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002970 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003437 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003738 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003361 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003087 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002866 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002850 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003197 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004035 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002850 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003197 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004035 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003816 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006533 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003003 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004196 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003816 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006533 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003003 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005321 | | 5 2 1 2 | 23 9 1 1 | 23 63 | (-) 8889 | 0.002799 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003254 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004409 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003163 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003090 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004002 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003040 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003359 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005321 | | 5 3 1 3 | 8 9 1 1 | 8 78 | (-) 11019 | 0.002799 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003254 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004409 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003163 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003090 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004002 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003040 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003359 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003620 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002878 | | 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.003024 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003431 | | 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002779 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004017 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005563 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003765 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004975 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003686 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004909 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003286 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003528 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003078 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003881 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003787 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003466 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006447 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004017 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005563 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003765 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004975 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003686 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004909 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003286 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003528 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003078 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003881 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003466 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006447 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003787 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006711 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003183 | | 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | -0.002923 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004270 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003365 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007945 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003901 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003138 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003027 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003688 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003699 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006711 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003183 | | 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | -0.002923 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004270 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003365 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007945 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003901 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003138 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003027 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003688 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.002776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2224 % Double Excitation Contribution (+/-): 0.0690 % / 99.7086 % ||T1||/||T2|| : 0.0472 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 | | -0.026154 | | 3 7 | 1 1 | 129 | | 0.026154 | | 6 2 | 1 1 | 57 | | 0.016503 | | 7 3 | 1 1 | 72 | | -0.016503 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698568 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.009432 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2887 % Double Excitation Contribution (+/-): 0.0683 % / 99.6429 % ||T1||/||T2|| : 0.0538 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 | | -0.026276 | | 3 7 | 1 1 | 129 | | -0.026276 | | 5 1 | 1 2 | 29 | | -0.023235 | | 6 2 | 1 1 | 57 | | 0.016531 | | 7 3 | 1 1 | 72 | | 0.016531 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698306 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.010747 Printed all double excitations greater than 0.199711 ******************************************************************************* -------------------------- 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 0.0896282333 2.4389082937 2 0.5696721113 15.5015666949 3 0.7147896030 19.4504145154 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.205424509766516 @@ 6 2 -198.725380631789790 @@ 6 3 -198.580263140153363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5348 % Double Excitation Contribution : 20.4652 % ||T1||/||T2|| : 1.9714 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 | | 0.886751 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.423825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.178365 Printed all double excitations greater than 0.090477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3238 % Double Excitation Contribution : 79.6762 % ||T1||/||T2|| : 0.5051 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 | | -0.128586 | | 5 2 | 1 1 | 31 | | 0.415699 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.846304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.090164 Printed all double excitations greater than 0.178523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9346 % Double Excitation Contribution : 7.0654 % ||T1||/||T2|| : 3.6268 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 | | 0.938473 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.162472 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.076871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192805 Printed all double excitations greater than 0.053162 ******************************************************************************* -------------------------- 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 0.0773251987 2.1041256916 2 0.4901848794 13.3386090872 3 0.6949734839 18.9111904865 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.217727544389817 @@ 6 2 -198.804867863717362 @@ 6 3 -198.600079259200612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6113 % Double Excitation Contribution (+/-): 0.1231 % / 4.2656 % ||T1||/||T2|| : 4.6675 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 | | 0.970328 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.189417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9558 % Double Excitation Contribution (+/-): 1.8901 % / 58.1541 % ||T1||/||T2|| : 0.8157 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 | | -0.217679 | | 5 2 | 1 1 | 31 | | 0.561382 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.725252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.126421 Printed all double excitations greater than 0.154976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7750 % Double Excitation Contribution (+/-): 0.4225 % / 1.8026 % ||T1||/||T2|| : 6.6290 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 | | 0.942847 | | 5 2 | 2 1 | 32 | | 0.266916 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.078844 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.043586 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029833 ******************************************************************************* -------------------------- 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 0.0896282333 2.4389082937 2 0.5696721113 15.5015666949 3 0.7147896030 19.4504145154 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.205424509766516 @@ 7 2 -198.725380631789790 @@ 7 3 -198.580263140153335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5348 % Double Excitation Contribution : 20.4652 % ||T1||/||T2|| : 1.9714 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 | | 0.886751 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.423825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.178365 Printed all double excitations greater than 0.090477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3238 % Double Excitation Contribution : 79.6762 % ||T1||/||T2|| : 0.5051 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 | | -0.128586 | | 5 3 | 1 1 | 39 | | 0.415699 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.846304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.090164 Printed all double excitations greater than 0.178523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9346 % Double Excitation Contribution : 7.0654 % ||T1||/||T2|| : 3.6268 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 | | 0.938473 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.162472 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.076871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192805 Printed all double excitations greater than 0.053162 ******************************************************************************* -------------------------- 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 0.0773251987 2.1041256916 2 0.4901848794 13.3386090872 3 0.6949734839 18.9111904865 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.217727544389817 @@ 7 2 -198.804867863717391 @@ 7 3 -198.600079259200612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6113 % Double Excitation Contribution (+/-): 0.1231 % / 4.2656 % ||T1||/||T2|| : 4.6675 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 | | 0.970328 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.189417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9558 % Double Excitation Contribution (+/-): 1.8901 % / 58.1541 % ||T1||/||T2|| : 0.8157 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 | | -0.217679 | | 5 3 | 1 1 | 39 | | 0.561382 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.725252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.126421 Printed all double excitations greater than 0.154976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7750 % Double Excitation Contribution (+/-): 0.4225 % / 1.8026 % ||T1||/||T2|| : 6.6290 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 | | 0.942847 | | 5 3 | 2 1 | 40 | | 0.266916 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.078844 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.043586 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029833 ******************************************************************************* -------------------------- 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 0.2541876362 6.9167974306 2 0.7290440719 19.8382983454 3 0.8097118495 22.0333802349 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.040865106894813 @@ 8 2 -198.566008671253144 @@ 8 3 -198.485340893659640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0561 % Double Excitation Contribution : 99.9439 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.013123 | | 3 6 | 1 1 | 55 | | -0.013123 | | 6 3 | 1 1 | 32 | | -0.008347 | | 7 2 | 1 1 | 17 | | 0.008347 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699353 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.004738 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3626 % Double Excitation Contribution : 98.6374 % ||T1||/||T2|| : 0.1175 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 | | 0.075704 | | 3 6 | 1 1 | 55 | | 0.075705 | | 6 3 | 1 1 | 32 | | 0.030304 | | 7 2 | 1 1 | 17 | | 0.030306 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.667808 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.667808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.023346 Printed all double excitations greater than 0.198633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8876 % Double Excitation Contribution : 7.1124 % ||T1||/||T2|| : 3.6139 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 | | 0.671322 | | 3 6 | 1 1 | 55 | | 0.671047 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123470 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123519 | | 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.061214 | | 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.061235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053338 ******************************************************************************* -------------------------- 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 0.2555568849 6.9540565836 2 0.6450000010 17.5513428419 3 0.7922155846 21.5572826494 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.039495858172899 @@ 8 2 -198.650052742141128 @@ 8 3 -198.502837158524642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2224 % Double Excitation Contribution (+/-): 0.0689 % / 99.7087 % ||T1||/||T2|| : 0.0472 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 | | -0.026153 | | 3 6 | 1 1 | 55 | | -0.026153 | | 6 3 | 1 1 | 32 | | 0.016503 | | 7 2 | 1 1 | 17 | | 0.016503 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698567 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.009432 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6587 % Double Excitation Contribution (+/-): 0.1016 % / 98.2397 % ||T1||/||T2|| : 0.1299 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 | | -0.078377 | | 3 6 | 1 1 | 55 | | 0.078377 | | 6 3 | 1 1 | 32 | | -0.041029 | | 7 2 | 1 1 | 17 | | 0.041029 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.666750 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.666750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.025758 Printed all double excitations greater than 0.198334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9929 % Double Excitation Contribution (+/-): 0.3802 % / 1.6269 % ||T1||/||T2|| : 6.9874 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 | | 0.680302 | | 3 6 | 1 1 | 55 | | 0.680303 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.060823 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.060823 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032427 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.030971 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032427 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.030971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 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 : -199.2950527431138426 Iter. 1: Coupled cluster CC3 energy : -199.3300070801262507 Iter. 2: Coupled cluster CC3 energy : -199.3253224499937915 Iter. 3: Coupled cluster CC3 energy : -199.3304661051974733 Iter. 4: Coupled cluster CC3 energy : -199.3310404565396254 Iter. 5: Coupled cluster CC3 energy : -199.3309745474161900 Iter. 6: Coupled cluster CC3 energy : -199.3310334801588510 Iter. 7: Coupled cluster CC3 energy : -199.3310129950283169 Iter. 8: Coupled cluster CC3 energy : -199.3310059818980733 Iter. 9: Coupled cluster CC3 energy : -199.3310137461014051 Iter. 10: Coupled cluster CC3 energy : -199.3310112112139620 Iter. 11: Coupled cluster CC3 energy : -199.3310148119366261 Iter. 12: Coupled cluster CC3 energy : -199.3310149287470097 Iter. 13: Coupled cluster CC3 energy : -199.3310158390772528 Iter. 14: Coupled cluster CC3 energy : -199.3310143970678894 Iter. 15: Coupled cluster CC3 energy : -199.3310147015650386 Iter. 16: Coupled cluster CC3 energy : -199.3310149236184827 Iter. 17: Coupled cluster CC3 energy : -199.3310150465072184 Iter. 18: Coupled cluster CC3 energy : -199.3310150364416700 Iter. 19: Coupled cluster CC3 energy : -199.3310150772458087 Iter. 20: Coupled cluster CC3 energy : -199.3310150784712391 CC3 energy converged to within 0.10D-07 is -199.331015078471 Final 2-norm of the CC vector function: 1.96376903D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6760039984 Total RSTAR energy: -199.2950527431 Total CC3 energy: -199.3310150785 +--------------------------------------------+ ! 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= 0.597091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1069734805 2.9108964790 2 0.1103215740 3.0020027369 3 0.4750168318 12.9258655172 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.224041597941607 @@ 1 2 -199.220693504466993 @@ 1 3 -198.855998246638478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | | -0.009780 | | 3 3 | 1 1 | 70 | | 0.009780 | | 6 6 | 1 1 | 113 | | 0.009963 | | 6 6 | 5 1 | 117 | | 0.004828 | | 7 7 | 1 1 | 128 | | -0.009963 | | 7 7 | 5 1 | 132 | | -0.004828 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.554310 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.554310 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.413748 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.413748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.004572 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution : 99.9362 % ||T1||/||T2|| : 0.0253 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 | | 0.009928 | | 3 3 | 1 1 | 70 | | 0.009928 | | 5 5 | 1 1 | 85 | | 0.009528 | | 6 6 | 1 1 | 113 | | -0.010223 | | 7 7 | 1 1 | 128 | | -0.010223 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.542204 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.542204 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.429132 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.429132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.005052 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8218 % Double Excitation Contribution : 93.1782 % ||T1||/||T2|| : 0.2706 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 | | 0.130722 | | 1 1 | 4 2 | 31 | | 0.100664 | | 5 5 | 1 1 | 85 | | 0.183113 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.800292 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265618 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.265618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9178 Printed all single excitations greater than 0.052237 Printed all double excitations greater than 0.193058 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= 0.475017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110516 3.007299 2 0.113787 3.096300 3 0.479840 13.057105 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= 0.479840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110380 3.003596 2 0.113656 3.092729 3 0.479657 13.052120 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= 0.479657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110385 3.003734 2 0.113661 3.092865 3 0.479662 13.052278 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.851352681608518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0535 % Double Excitation Contribution : 99.9465 % ||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 | | -0.009947 | | 3 3 | 1 1 | 70 | | 0.009947 | | 6 6 | 1 1 | 113 | | 0.010099 | | 6 6 | 5 1 | 117 | | 0.004827 | | 7 7 | 1 1 | 128 | | -0.010099 | | 7 7 | 5 1 | 132 | | -0.004827 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.553365 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553365 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.414844 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.414844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.004626 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0651 % Double Excitation Contribution : 99.9349 % ||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 2 | 1 1 | 55 | | 0.010102 | | 3 3 | 1 1 | 70 | | 0.010102 | | 5 5 | 1 1 | 85 | | 0.009545 | | 6 6 | 1 1 | 113 | | -0.010362 | | 7 7 | 1 1 | 128 | | -0.010362 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.541681 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.541681 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.429645 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.429645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.005104 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0071 % Double Excitation Contribution : 92.9929 % ||T1||/||T2|| : 0.2745 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 | | 0.133399 | | 1 1 | 4 2 | 31 | | 0.102143 | | 5 5 | 1 1 | 85 | | 0.184917 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.807992 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.256561 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.256561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.052942 Printed all double excitations greater than 0.192866 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= 0.113661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119932 3.263515 2 0.123028 3.347764 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= 0.123028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119706 3.257359 2 0.122806 3.341730 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= 0.122806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119711 3.257503 2 0.122812 3.341871 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 -199.208203564592822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0567 % Double Excitation Contribution : 99.9433 % ||T1||/||T2|| : 0.0238 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 | | -0.010370 | | 3 3 | 1 1 | 70 | | 0.010370 | | 6 6 | 1 1 | 113 | | 0.010448 | | 6 6 | 5 1 | 117 | | 0.004830 | | 7 7 | 1 1 | 128 | | -0.010448 | | 7 7 | 5 1 | 132 | | -0.004830 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.551135 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.551135 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.417403 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.417403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.004764 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0685 % Double Excitation Contribution : 99.9315 % ||T1||/||T2|| : 0.0262 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 | | 0.010533 | | 3 3 | 1 1 | 70 | | 0.010533 | | 5 5 | 1 1 | 85 | | 0.009628 | | 6 6 | 1 1 | 113 | | -0.010684 | | 7 7 | 1 1 | 128 | | -0.010684 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540428 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540428 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.430864 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.430864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.005235 Printed all double excitations greater than 0.199931 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119785 3.259510 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.211230303782600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0567 % Double Excitation Contribution : 99.9433 % ||T1||/||T2|| : 0.0238 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 | | -0.010370 | | 3 3 | 1 1 | 70 | | 0.010370 | | 6 6 | 1 1 | 113 | | 0.010448 | | 6 6 | 5 1 | 117 | | 0.004830 | | 7 7 | 1 1 | 128 | | -0.010448 | | 7 7 | 5 1 | 132 | | -0.004830 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.551135 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.551135 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.417403 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.417403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.004764 Printed all double excitations greater than 0.199943 -------------------------- 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= 0.827208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7778901347 21.1674673291 2 0.7875769791 21.4310597736 3 0.8003258582 21.7779744205 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.553124943749111 @@ 1 2 -198.543438099355683 @@ 1 3 -198.530689220278191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2907 % Double Excitation Contribution (+/-): 16.9481 % / 33.7612 % ||T1||/||T2|| : 0.9859 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 | | -0.169866 | | 2 2 | 1 1 | 55 | | 0.211635 | | 3 3 | 1 1 | 70 | | 0.211635 | | 5 5 | 1 1 | 85 | | 0.582174 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.282416 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.255829 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.282416 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.255829 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.276511 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.276511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.140415 Printed all double excitations greater than 0.142421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2510 % Double Excitation Contribution (+/-): 1.3909 % / 8.3581 % ||T1||/||T2|| : 3.0426 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 | | 0.530243 | | 3 3 | 1 1 | 70 | | 0.530243 | | 5 5 | 1 1 | 85 | | 0.410655 | | 6 6 | 1 1 | 113 | | 0.258155 | | 7 7 | 1 1 | 128 | | 0.258155 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.082104 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.069228 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.105517 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.082104 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.069228 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.105517 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067896 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068504 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068504 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.101624 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.101624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2202 % Double Excitation Contribution (+/-): 1.0005 % / 4.7794 % ||T1||/||T2|| : 4.0375 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 | | 0.575714 | | 2 2 | 1 1 | 55 | | 0.332947 | | 3 3 | 1 1 | 70 | | 0.332947 | | 5 5 | 1 1 | 85 | | -0.563361 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.050599 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.054054 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.050599 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.054054 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.120376 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.075271 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.057977 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.057977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048083 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= 0.800326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778706 21.189661 2 0.787832 21.437989 3 0.800528 21.783465 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= 0.800528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778700 21.189510 2 0.787831 21.437962 3 0.800527 21.783443 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 -198.530488251593397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1999 % Double Excitation Contribution (+/-): 15.6384 % / 31.1617 % ||T1||/||T2|| : 1.0662 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 | | -0.176844 | | 2 2 | 1 1 | 55 | | 0.230028 | | 3 3 | 1 1 | 70 | | 0.230028 | | 5 5 | 1 1 | 85 | | 0.595245 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.271039 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.244056 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.271039 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.244056 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.264144 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.264144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.145876 Printed all double excitations greater than 0.136821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4805 % Double Excitation Contribution (+/-): 1.6167 % / 8.9028 % ||T1||/||T2|| : 2.9165 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 | | 0.534057 | | 3 3 | 1 1 | 70 | | 0.534057 | | 5 5 | 1 1 | 85 | | 0.391760 | | 6 6 | 1 1 | 113 | | 0.259837 | | 7 7 | 1 1 | 128 | | 0.259837 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.081974 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.076515 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.112078 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.081974 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.076515 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.112078 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068279 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068279 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.108594 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.108594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.189188 Printed all double excitations greater than 0.064867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0949 % Double Excitation Contribution (+/-): 1.0428 % / 4.8623 % ||T1||/||T2|| : 3.9918 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 | | 0.576464 | | 2 2 | 1 1 | 55 | | 0.330126 | | 3 3 | 1 1 | 70 | | 0.330126 | | 5 5 | 1 1 | 85 | | -0.565574 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.049786 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.056090 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.049786 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.056090 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.120610 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.075331 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.060402 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.060402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048601 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= 0.787831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779072 21.199615 2 0.787957 21.441411 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= 0.787957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779068 21.199532 2 0.787957 21.441399 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 -198.543058157183196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0993 % Double Excitation Contribution (+/-): 14.9898 % / 29.9110 % ||T1||/||T2|| : 1.1078 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 | | -0.179778 | | 2 2 | 1 1 | 55 | | 0.239023 | | 3 3 | 1 1 | 70 | | 0.239023 | | 5 5 | 1 1 | 85 | | 0.601030 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.265235 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.238181 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.265235 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.238181 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.257984 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.257984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.148458 Printed all double excitations greater than 0.134016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0651 % Double Excitation Contribution (+/-): 1.7400 % / 9.1948 % ||T1||/||T2|| : 2.8540 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 | | 0.535920 | | 3 3 | 1 1 | 70 | | 0.535920 | | 5 5 | 1 1 | 85 | | 0.381677 | | 6 6 | 1 1 | 113 | | 0.260588 | | 7 7 | 1 1 | 128 | | 0.260588 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.081933 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.080211 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.115361 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.081933 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.080211 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.115361 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068160 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068160 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.112160 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.112160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188749 Printed all double excitations greater than 0.066136 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779323 21.206451 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779319 21.206344 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.551696255150034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4290 % Double Excitation Contribution (+/-): 14.5495 % / 29.0215 % ||T1||/||T2|| : 1.1380 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 | | -0.182023 | | 2 2 | 1 1 | 55 | | 0.245237 | | 3 3 | 1 1 | 70 | | 0.245237 | | 5 5 | 1 1 | 85 | | 0.604872 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.261216 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.233917 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.261216 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.233917 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.253515 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.253515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.150239 Printed all double excitations greater than 0.132017 ******************************************************************************* -------------------------- 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= 0.756551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0451779244 1.2293538576 2 0.4704664525 12.8020433957 3 0.7508190784 20.4308264158 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.285837154111618 @@ 2 2 -198.860548626013269 @@ 2 3 -198.580196000022767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2541 % Double Excitation Contribution : 24.7459 % ||T1||/||T2|| : 1.7439 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 | | 0.862354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.469900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.173498 Printed all double excitations greater than 0.099490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5118 % Double Excitation Contribution : 79.4882 % ||T1||/||T2|| : 0.5080 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 | | 0.434338 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.852518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.090580 Printed all double excitations greater than 0.178312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5638 % Double Excitation Contribution : 15.4362 % ||T1||/||T2|| : 2.3406 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 | | 0.831129 | | 5 6 | 2 1 | 82 | | 0.383995 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.194343 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.183917 Printed all double excitations greater than 0.078578 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= 0.750819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045223 1.230578 2 0.470681 12.807879 3 0.750835 20.431258 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.580180123137353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2699 % Double Excitation Contribution : 24.7301 % ||T1||/||T2|| : 1.7446 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 | | 0.862446 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.469737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.173516 Printed all double excitations greater than 0.099459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5045 % Double Excitation Contribution : 79.4955 % ||T1||/||T2|| : 0.5079 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 | | 0.434235 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.852533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.090564 Printed all double excitations greater than 0.178321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5915 % Double Excitation Contribution : 15.4085 % ||T1||/||T2|| : 2.3431 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 | | 0.831251 | | 5 6 | 2 1 | 82 | | 0.384085 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.194114 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.183947 Printed all double excitations greater than 0.078507 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= 0.470681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047265 1.286143 2 0.480226 13.067618 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= 0.480226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047199 1.284341 2 0.479929 13.059524 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= 0.479929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047201 1.284396 2 0.479938 13.059783 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 -198.851076867768427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9421 % Double Excitation Contribution : 24.0579 % ||T1||/||T2|| : 1.7767 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 | | 0.866318 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.462768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.174289 Printed all double excitations greater than 0.098098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1833 % Double Excitation Contribution : 79.8167 % ||T1||/||T2|| : 0.5029 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 | | -0.091354 | | 5 6 | 1 1 | 81 | | 0.429604 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.853314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.089852 Printed all double excitations greater than 0.178680 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049917 1.358315 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049902 1.357898 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.281113228623553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7877 % Double Excitation Contribution : 23.2123 % ||T1||/||T2|| : 1.8188 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 | | 0.871163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.453843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.175257 Printed all double excitations greater than 0.096358 ******************************************************************************* -------------------------- 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= 0.723751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0275267189 0.7490401248 2 0.3905641979 10.6277924477 3 0.7159375851 19.4816526987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.303488359543394 @@ 2 2 -198.940450880570523 @@ 2 3 -198.615077493362634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4627 % Double Excitation Contribution (+/-): 0.1423 % / 5.3950 % ||T1||/||T2|| : 4.1303 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 | | 0.964119 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.213640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8144 % Double Excitation Contribution (+/-): 2.5728 % / 58.6128 % ||T1||/||T2|| : 0.7965 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 | | -0.147839 | | 5 6 | 1 1 | 81 | | 0.585996 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.736757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124602 Printed all double excitations greater than 0.156442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7985 % Double Excitation Contribution (+/-): 0.3609 % / 4.8407 % ||T1||/||T2|| : 4.2691 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 | | -0.811394 | | 5 6 | 2 1 | 82 | | -0.523192 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.139749 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.080328 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.093167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045614 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= 0.715938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027573 0.750311 2 0.390876 10.636265 3 0.715958 19.482198 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.615057448924290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4688 % Double Excitation Contribution (+/-): 0.1423 % / 5.3889 % ||T1||/||T2|| : 4.1327 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 | | 0.964151 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.213506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8033 % Double Excitation Contribution (+/-): 2.5735 % / 58.6232 % ||T1||/||T2|| : 0.7963 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 | | -0.147977 | | 5 6 | 1 1 | 81 | | 0.585844 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.736792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124585 Printed all double excitations greater than 0.156457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8029 % Double Excitation Contribution (+/-): 0.3604 % / 4.8366 % ||T1||/||T2|| : 4.2710 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 | | -0.811453 | | 5 6 | 2 1 | 82 | | -0.523147 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.139692 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.080297 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.093106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045594 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= 0.390876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029333 0.798178 2 0.402511 10.952886 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= 0.402511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029273 0.796547 2 0.402134 10.942636 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= 0.402134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029274 0.796576 2 0.402146 10.942952 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 -198.928868987705414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6825 % Double Excitation Contribution (+/-): 0.1421 % / 5.1755 % ||T1||/||T2|| : 4.2197 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 | | 0.965276 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.208785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.3791 % Double Excitation Contribution (+/-): 2.5918 % / 59.0291 % ||T1||/||T2|| : 0.7892 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 | | -0.153307 | | 5 6 | 1 1 | 81 | | 0.579895 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.738291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.123902 Printed all double excitations greater than 0.156998 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031038 0.844586 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.031038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031037 0.844553 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.299978307505853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8780 % Double Excitation Contribution (+/-): 0.1419 % / 4.9801 % ||T1||/||T2|| : 4.3039 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 | | 0.966300 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.204362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.194811 Printed all double excitations greater than 0.045264 ******************************************************************************* -------------------------- 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= 0.756551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0451779244 1.2293538576 2 0.4704664525 12.8020433957 3 0.7508190784 20.4308264158 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.285837154111618 @@ 3 2 -198.860548626013298 @@ 3 3 -198.580196000022795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2541 % Double Excitation Contribution : 24.7459 % ||T1||/||T2|| : 1.7439 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 | | 0.862354 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.469900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.173498 Printed all double excitations greater than 0.099490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5118 % Double Excitation Contribution : 79.4882 % ||T1||/||T2|| : 0.5080 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 | | 0.434338 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.852518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.090580 Printed all double excitations greater than 0.178312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5638 % Double Excitation Contribution : 15.4362 % ||T1||/||T2|| : 2.3406 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 | | 0.831129 | | 5 7 | 2 1 | 90 | | 0.383995 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.194343 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.183917 Printed all double excitations greater than 0.078578 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= 0.750819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045223 1.230578 2 0.470681 12.807879 3 0.750835 20.431258 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.580180123137382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2699 % Double Excitation Contribution : 24.7301 % ||T1||/||T2|| : 1.7446 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 | | 0.862446 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.469737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.173516 Printed all double excitations greater than 0.099459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5045 % Double Excitation Contribution : 79.4955 % ||T1||/||T2|| : 0.5079 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 | | 0.434235 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.852533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.090564 Printed all double excitations greater than 0.178321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5915 % Double Excitation Contribution : 15.4085 % ||T1||/||T2|| : 2.3431 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 | | 0.831251 | | 5 7 | 2 1 | 90 | | 0.384085 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.194114 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.183947 Printed all double excitations greater than 0.078507 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= 0.470681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047265 1.286143 2 0.480226 13.067618 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= 0.480226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047199 1.284341 2 0.479929 13.059524 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= 0.479929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047201 1.284396 2 0.479938 13.059783 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 -198.851076867768455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9421 % Double Excitation Contribution : 24.0579 % ||T1||/||T2|| : 1.7767 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 | | 0.866318 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.462768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.174289 Printed all double excitations greater than 0.098098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1833 % Double Excitation Contribution : 79.8167 % ||T1||/||T2|| : 0.5029 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 | | -0.091354 | | 5 7 | 1 1 | 89 | | 0.429604 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.853314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.089852 Printed all double excitations greater than 0.178680 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049917 1.358315 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049902 1.357898 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.281113228623553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7877 % Double Excitation Contribution : 23.2123 % ||T1||/||T2|| : 1.8188 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 | | 0.871163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.453843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.175257 Printed all double excitations greater than 0.096358 ******************************************************************************* -------------------------- 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= 0.723751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0275267189 0.7490401248 2 0.3905641979 10.6277924477 3 0.7159375851 19.4816526987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.303488359543394 @@ 3 2 -198.940450880570552 @@ 3 3 -198.615077493362662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4627 % Double Excitation Contribution (+/-): 0.1423 % / 5.3950 % ||T1||/||T2|| : 4.1303 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 | | 0.964119 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.213640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8144 % Double Excitation Contribution (+/-): 2.5728 % / 58.6128 % ||T1||/||T2|| : 0.7965 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 | | -0.147839 | | 5 7 | 1 1 | 89 | | 0.585996 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.736757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124602 Printed all double excitations greater than 0.156442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7985 % Double Excitation Contribution (+/-): 0.3609 % / 4.8407 % ||T1||/||T2|| : 4.2691 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 | | -0.811394 | | 5 7 | 2 1 | 90 | | -0.523192 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.139749 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.080328 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.093167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045614 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= 0.715938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027573 0.750311 2 0.390876 10.636265 3 0.715958 19.482198 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.615057448924318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4688 % Double Excitation Contribution (+/-): 0.1423 % / 5.3889 % ||T1||/||T2|| : 4.1327 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 | | 0.964151 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.213506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8033 % Double Excitation Contribution (+/-): 2.5735 % / 58.6232 % ||T1||/||T2|| : 0.7963 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 | | -0.147977 | | 5 7 | 1 1 | 89 | | 0.585844 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.736792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124585 Printed all double excitations greater than 0.156457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8029 % Double Excitation Contribution (+/-): 0.3604 % / 4.8366 % ||T1||/||T2|| : 4.2710 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 | | -0.811453 | | 5 7 | 2 1 | 90 | | -0.523147 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.139692 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.080297 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.093106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045594 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= 0.390876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029333 0.798178 2 0.402511 10.952886 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= 0.402511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029273 0.796547 2 0.402134 10.942636 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= 0.402134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029274 0.796576 2 0.402146 10.942952 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 -198.928868987705414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6825 % Double Excitation Contribution (+/-): 0.1421 % / 5.1755 % ||T1||/||T2|| : 4.2197 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 | | 0.965276 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.208785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.3791 % Double Excitation Contribution (+/-): 2.5918 % / 59.0291 % ||T1||/||T2|| : 0.7892 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 | | -0.153307 | | 5 7 | 1 1 | 89 | | 0.579895 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.738291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.123902 Printed all double excitations greater than 0.156998 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031038 0.844586 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.031038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031037 0.844553 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.299978307505853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8780 % Double Excitation Contribution (+/-): 0.1419 % / 4.9801 % ||T1||/||T2|| : 4.3039 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 | | 0.966300 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.204362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.194811 Printed all double excitations greater than 0.045264 ******************************************************************************* -------------------------- 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= 0.849378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0989362187 2.6921914582 2 0.4698938378 12.7864617590 3 0.7932045161 21.5841928454 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.232078859814266 @@ 4 2 -198.861121240643314 @@ 4 3 -198.537810562346323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0251 % Double Excitation Contribution : 99.9749 % ||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 3 | 1 1 | 32 | | -0.006687 | | 3 2 | 1 1 | 17 | | -0.006687 | | 6 7 | 1 1 | 70 | | 0.006863 | | 6 7 | 5 1 | 74 | | 0.003452 | | 7 6 | 1 1 | 55 | | 0.006863 | | 7 6 | 5 1 | 59 | | 0.003452 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.795723 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.587000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003169 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0545 % Double Excitation Contribution : 99.9455 % ||T1||/||T2|| : 0.0233 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 | | -0.012713 | | 3 2 | 1 1 | 17 | | -0.012713 | | 6 7 | 1 1 | 70 | | -0.007514 | | 7 6 | 1 1 | 55 | | -0.007514 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.580212 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.786784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.004668 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1630 % Double Excitation Contribution : 99.8370 % ||T1||/||T2|| : 0.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.025169 | | 3 2 | 1 1 | 17 | | -0.025169 | | 6 7 | 1 1 | 70 | | 0.012463 | | 7 6 | 1 1 | 55 | | -0.012463 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.474731 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.474731 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494596 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.008076 Printed all double excitations greater than 0.199837 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100819 2.743421 2 0.475199 12.930833 3 0.795349 21.642534 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= 0.795349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100748 2.741495 2 0.475002 12.925449 3 0.795268 21.640346 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.535746962622881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7415 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 | | -0.006761 | | 3 2 | 1 1 | 17 | | -0.006761 | | 6 7 | 1 1 | 70 | | 0.006930 | | 6 7 | 5 1 | 74 | | 0.003451 | | 7 6 | 1 1 | 55 | | 0.006930 | | 7 6 | 5 1 | 59 | | 0.003451 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.794882 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.588065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003194 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0574 % Double Excitation Contribution : 99.9426 % ||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 3 | 1 1 | 32 | | -0.013090 | | 3 2 | 1 1 | 17 | | -0.013090 | | 6 7 | 1 1 | 70 | | -0.007777 | | 7 6 | 1 1 | 55 | | -0.007777 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.580835 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.785588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.004791 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1792 % Double Excitation Contribution : 99.8208 % ||T1||/||T2|| : 0.0424 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 | | 0.026478 | | 3 2 | 1 1 | 17 | | -0.026478 | | 6 7 | 1 1 | 70 | | 0.012964 | | 7 6 | 1 1 | 55 | | -0.012964 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475085 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475085 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494078 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.008467 Printed all double excitations greater than 0.199821 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= 0.475002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110515 3.007275 2 0.500872 13.629431 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= 0.500872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109782 2.987317 2 0.499020 13.579024 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= 0.499020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109835 2.988754 2 0.499154 13.582666 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= 0.499154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109831 2.988650 2 0.499144 13.582401 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.831871014612403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9887 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 | | -0.007088 | | 3 2 | 1 1 | 17 | | -0.007088 | | 6 7 | 1 1 | 70 | | 0.007194 | | 6 7 | 5 1 | 74 | | 0.003450 | | 7 6 | 1 1 | 55 | | 0.007194 | | 7 6 | 5 1 | 59 | | 0.003450 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.791181 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.592698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.003298 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0728 % Double Excitation Contribution : 99.9272 % ||T1||/||T2|| : 0.0270 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 | | -0.014931 | | 3 2 | 1 1 | 17 | | -0.014931 | | 6 7 | 1 1 | 70 | | -0.009046 | | 7 6 | 1 1 | 55 | | -0.009046 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.583381 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.780197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.005398 Printed all double excitations greater than 0.199927 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120024 3.266006 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119777 3.259308 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119783 3.259471 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 -199.211231734595941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||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 3 | 1 1 | 32 | | -0.007414 | | 3 2 | 1 1 | 17 | | -0.007414 | | 6 7 | 1 1 | 70 | | 0.007469 | | 6 7 | 5 1 | 74 | | 0.003453 | | 7 6 | 1 1 | 55 | | 0.007469 | | 7 6 | 5 1 | 59 | | 0.003453 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.787893 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.596756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.003406 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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= 0.827207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0945846019 2.5737779433 2 0.3843305682 10.4581667555 3 0.7801496610 21.2289521663 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.236430476546957 @@ 4 2 -198.946684510250691 @@ 4 3 -198.550865417487046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0969 % Double Excitation Contribution (+/-): 0.0722 % / 99.8310 % ||T1||/||T2|| : 0.0311 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 | | 0.012484 | | 3 2 | 1 1 | 17 | | -0.012485 | | 6 7 | 1 1 | 70 | | -0.013902 | | 6 7 | 5 1 | 74 | | -0.007130 | | 7 6 | 1 1 | 55 | | 0.013903 | | 7 6 | 5 1 | 59 | | 0.007130 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.827554 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.539606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006225 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1581 % Double Excitation Contribution (+/-): 0.0876 % / 99.7543 % ||T1||/||T2|| : 0.0398 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 | | 0.021910 | | 3 2 | 1 1 | 17 | | -0.021911 | | 6 7 | 1 1 | 70 | | 0.010860 | | 7 6 | 1 1 | 55 | | -0.010857 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.532789 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.819604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.007953 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution (+/-): 32.1516 % / 67.8179 % ||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 | 7 1 | 38 | | 0.004670 | | 3 2 | 7 1 | 23 | | 0.004670 | | 6 7 | 1 1 | 70 | | -0.009208 | | 6 7 | 7 1 | 76 | | 0.003580 | | 7 6 | 1 1 | 55 | | -0.009258 | | 7 6 | 7 1 | 61 | | 0.003582 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.391139 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382405 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.391127 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383441 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.402679 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.003489 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 Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096240 2.618818 2 0.388875 10.581816 3 0.781952 21.278009 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= 0.781952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096177 2.617121 2 0.388704 10.577173 3 0.781884 21.276157 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.549130678361706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0981 % Double Excitation Contribution (+/-): 0.0719 % / 99.8300 % ||T1||/||T2|| : 0.0313 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 | | 0.012602 | | 3 2 | 1 1 | 17 | | -0.012602 | | 6 7 | 1 1 | 70 | | -0.014014 | | 6 7 | 5 1 | 74 | | -0.007126 | | 7 6 | 1 1 | 55 | | 0.014014 | | 7 6 | 5 1 | 59 | | 0.007126 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.826267 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.541498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006264 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1649 % Double Excitation Contribution (+/-): 0.0876 % / 99.7475 % ||T1||/||T2|| : 0.0406 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 | | 0.022422 | | 3 2 | 1 1 | 17 | | -0.022422 | | 6 7 | 1 1 | 70 | | 0.011240 | | 7 6 | 1 1 | 55 | | -0.011240 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.534304 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.818006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.008121 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0321 % Double Excitation Contribution (+/-): 32.0678 % / 67.9001 % ||T1||/||T2|| : 0.0179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 38 | | 0.004674 | | 3 2 | 7 1 | 23 | | 0.004673 | | 6 7 | 1 1 | 70 | | -0.009541 | | 6 7 | 7 1 | 76 | | 0.003585 | | 7 6 | 1 1 | 55 | | -0.009583 | | 7 6 | 7 1 | 61 | | 0.003586 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.390586 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382724 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.390565 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383932 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.402880 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.003581 Printed all double excitations greater than 0.199968 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= 0.388704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108458 2.951301 2 0.420442 11.440801 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= 0.420442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107557 2.926765 2 0.418225 11.380468 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= 0.418225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107620 2.928487 2 0.418381 11.384723 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= 0.418381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107615 2.928366 2 0.418370 11.384421 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.912645298874821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1062 % Double Excitation Contribution (+/-): 0.0704 % / 99.8235 % ||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 3 | 1 1 | 32 | | 0.013354 | | 3 2 | 1 1 | 17 | | -0.013354 | | 6 7 | 1 1 | 70 | | -0.014695 | | 6 7 | 5 1 | 74 | | -0.007099 | | 7 6 | 1 1 | 55 | | 0.014695 | | 7 6 | 5 1 | 59 | | 0.007099 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.818321 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.552951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.006516 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2153 % Double Excitation Contribution (+/-): 0.0880 % / 99.6968 % ||T1||/||T2|| : 0.0464 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 | | 0.025925 | | 3 2 | 1 1 | 17 | | -0.025925 | | 6 7 | 1 1 | 70 | | 0.013808 | | 7 6 | 1 1 | 55 | | -0.013808 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.543166 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.807896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009279 Printed all double excitations greater than 0.199785 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115899 3.153767 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115692 3.148140 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115697 3.148281 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 -199.215317883093974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1115 % Double Excitation Contribution (+/-): 0.0695 % / 99.8190 % ||T1||/||T2|| : 0.0334 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 | | 0.013837 | | 3 2 | 1 1 | 17 | | -0.013837 | | 6 7 | 1 1 | 70 | | -0.015126 | | 6 7 | 5 1 | 74 | | -0.007089 | | 7 6 | 1 1 | 55 | | 0.015126 | | 7 6 | 5 1 | 59 | | 0.007089 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.813774 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.559333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.006679 Printed all double excitations greater than 0.199888 ******************************************************************************* -------------------------- 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= 0.769199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4041135844 10.9964900089 2 0.4684071853 12.7460078851 3 0.5530798213 15.0500675152 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.926901494094949 @@ 5 2 -198.862607893201641 @@ 5 3 -198.777935257208185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9278 % Double Excitation Contribution : 15.0722 % ||T1||/||T2|| : 2.3738 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 | | 0.884288 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080216 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.231187 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.231187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.184313 Printed all double excitations greater than 0.077646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0583 % Double Excitation Contribution : 99.9417 % ||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 6 | 1 1 | 114 | | -0.012730 | | 3 7 | 1 1 | 129 | | 0.012730 | | 6 2 | 1 1 | 57 | | -0.008550 | | 7 3 | 1 1 | 72 | | 0.008550 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.690379 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.690379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.004829 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3100 % Double Excitation Contribution : 88.6900 % ||T1||/||T2|| : 0.3571 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 | | 0.105673 | | 5 1 | 1 2 | 29 | | 0.308302 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.636184 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.636184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.067261 Printed all double excitations greater than 0.188351 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= 0.553080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411219 11.189825 2 0.486460 13.237249 3 0.568032 15.456941 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= 0.568032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410780 11.177898 2 0.485312 13.206003 3 0.567078 15.430980 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= 0.567078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410806 11.178592 2 0.485386 13.208027 3 0.567140 15.432652 Converged root to diff. -0.000061 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.763875528370335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8584 % Double Excitation Contribution : 14.1416 % ||T1||/||T2|| : 2.4640 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 | | 0.886158 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.083041 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.219267 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.219267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.185320 Printed all double excitations greater than 0.075211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0696 % Double Excitation Contribution : 99.9304 % ||T1||/||T2|| : 0.0264 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 | | -0.014205 | | 3 7 | 1 1 | 129 | | 0.014205 | | 6 2 | 1 1 | 57 | | -0.009317 | | 7 3 | 1 1 | 72 | | 0.009317 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688990 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.005276 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1092 % Double Excitation Contribution : 89.8908 % ||T1||/||T2|| : 0.3354 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 | | 0.109234 | | 5 1 | 1 2 | 29 | | 0.287236 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.639602 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.639602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.063590 Printed all double excitations greater than 0.189622 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= 0.485386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413128 11.241780 2 0.491498 13.374333 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= 0.491498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412960 11.237204 2 0.491054 13.362249 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= 0.491054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412971 11.237500 2 0.491086 13.363138 Converged root to diff. -0.000033 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.839928788368127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1463 % Double Excitation Contribution : 13.8537 % ||T1||/||T2|| : 2.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.886654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.075085 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.083938 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.215424 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.215424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.185630 Printed all double excitations greater than 0.074441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0738 % Double Excitation Contribution : 99.9262 % ||T1||/||T2|| : 0.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.014715 | | 3 7 | 1 1 | 129 | | 0.014715 | | 6 2 | 1 1 | 57 | | -0.009586 | | 7 3 | 1 1 | 72 | | 0.009586 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688514 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.005432 Printed all double excitations greater than 0.199926 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415031 11.293581 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414979 11.292146 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.916036335088961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4115 % Double Excitation Contribution : 13.5885 % ||T1||/||T2|| : 2.5217 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 | | 0.887072 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.075940 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.084752 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.211819 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.211819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.185916 Printed all double excitations greater than 0.073725 ******************************************************************************* -------------------------- 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= 0.256449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0646472429 1.7591409645 2 0.1238768072 3.3708593951 3 0.1249760624 3.4007716513 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.266367835575949 @@ 5 2 -199.207138271282389 @@ 5 3 -199.206039016061055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4449 % Double Excitation Contribution (+/-): 0.1108 % / 0.4444 % ||T1||/||T2|| : 13.3843 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 | | 0.987712 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003131 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008696 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007797 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010496 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008530 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004871 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005674 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005872 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007945 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003006 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010408 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009785 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004703 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003171 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004524 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004524 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006742 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010276 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011807 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005294 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004769 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005208 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003652 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003695 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007945 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006384 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003171 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003637 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003695 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003578 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003281 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003021 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003168 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003503 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004421 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003168 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003503 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004421 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003939 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006921 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003096 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004010 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003939 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006921 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003096 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005374 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003475 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004445 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003040 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003141 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003907 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.002998 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003344 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005374 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003475 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004445 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003040 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003141 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003907 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.002998 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003344 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003601 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003331 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004387 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005736 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003955 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004967 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003784 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004831 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003476 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003144 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003923 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003717 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006972 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004387 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005736 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003955 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004967 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003784 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004831 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003476 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003144 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003717 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006972 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003923 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007655 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003357 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004672 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003572 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009139 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003975 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003447 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003178 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013832 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003792 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003953 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007655 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003357 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004672 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003572 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009139 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003975 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003447 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003178 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013832 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003792 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.002980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1219 % Double Excitation Contribution (+/-): 0.0679 % / 99.8102 % ||T1||/||T2|| : 0.0349 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 | | -0.017898 | | 3 7 | 1 1 | 129 | | 0.017898 | | 6 2 | 1 1 | 57 | | 0.012370 | | 7 3 | 1 1 | 72 | | -0.012370 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698613 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.006983 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6916 % Double Excitation Contribution (+/-): 0.0675 % / 99.2408 % ||T1||/||T2|| : 0.0835 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 | | -0.017161 | | 3 7 | 1 1 | 129 | | -0.017161 | | 5 1 | 1 2 | 29 | | -0.074767 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696592 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.016633 Printed all double excitations greater than 0.199307 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= 0.124976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064797 1.763219 2 0.127054 3.457311 3 0.128143 3.486937 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= 0.128143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064795 1.763149 2 0.126979 3.455287 3 0.128068 3.484919 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 -199.202946644428067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1105 % / 0.4398 % ||T1||/||T2|| : 13.4424 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 | | 0.987725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008674 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007777 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010477 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008520 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004864 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005671 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005870 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007943 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010388 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009773 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004695 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003172 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004510 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004510 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006733 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010251 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011794 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005289 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004766 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005206 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003650 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007943 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006369 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003162 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003632 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003572 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003277 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003018 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003148 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003492 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004409 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003148 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003492 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004409 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003940 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006908 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004015 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003940 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006908 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005381 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003464 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003047 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003137 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003912 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003000 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003345 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005381 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003464 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003047 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003137 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003912 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003000 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003345 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003336 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004368 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005734 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003945 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004974 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003778 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004838 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003472 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003143 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003714 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006956 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004368 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005734 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003945 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004974 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003778 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004838 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003472 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003143 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003714 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006956 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007638 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003355 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004661 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003565 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009118 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003438 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003172 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013152 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003717 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003949 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007638 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003355 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004661 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003565 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009118 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003438 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003172 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013152 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003717 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1246 % Double Excitation Contribution (+/-): 0.0675 % / 99.8079 % ||T1||/||T2|| : 0.0353 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 | | -0.018160 | | 3 7 | 1 1 | 129 | | 0.018160 | | 6 2 | 1 1 | 57 | | 0.012510 | | 7 3 | 1 1 | 72 | | -0.012510 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698573 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.007059 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6455 % Double Excitation Contribution (+/-): 0.0672 % / 99.2874 % ||T1||/||T2|| : 0.0806 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 | | -0.017462 | | 3 7 | 1 1 | 129 | | -0.017462 | | 5 1 | 1 2 | 29 | | -0.071470 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696723 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.016068 Printed all double excitations greater than 0.199354 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= 0.126979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064795 1.763174 2 0.127007 3.456031 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.204008282084487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1105 % / 0.4398 % ||T1||/||T2|| : 13.4424 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 | | 0.987725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008674 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007777 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010477 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008520 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004864 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005671 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005870 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007943 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010388 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009773 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004695 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003172 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004510 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004510 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006733 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010251 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011794 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005289 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004766 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005206 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003650 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007943 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006369 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003162 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003632 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003572 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003277 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003018 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003148 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003492 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004409 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003148 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003492 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004409 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003940 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006908 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004015 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003940 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006908 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005381 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003464 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003047 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003137 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003912 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003000 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003345 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005381 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003464 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003047 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003137 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003912 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003000 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003345 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003336 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004368 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005734 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003945 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004974 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003778 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004838 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003472 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003143 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003714 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006956 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004368 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005734 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003945 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004974 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003778 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004838 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003472 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003143 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003714 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006956 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007638 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003355 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004661 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003565 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009118 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003438 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003172 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013152 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003717 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003949 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007638 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003355 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004661 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003565 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009118 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003438 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003172 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013152 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003717 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1246 % Double Excitation Contribution (+/-): 0.0675 % / 99.8079 % ||T1||/||T2|| : 0.0353 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 | | -0.018160 | | 3 7 | 1 1 | 129 | | 0.018160 | | 6 2 | 1 1 | 57 | | 0.012510 | | 7 3 | 1 1 | 72 | | -0.012510 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698573 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.007059 Printed all double excitations greater than 0.199875 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.064795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064861 1.764949 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.266154406541233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4502 % Double Excitation Contribution (+/-): 0.1104 % / 0.4394 % ||T1||/||T2|| : 13.4492 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 | | 0.987725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008667 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007770 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010471 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008517 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004861 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005670 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005869 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007938 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010379 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009768 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004692 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003171 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004504 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004504 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006729 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010243 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011789 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005287 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004764 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005205 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003649 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007938 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006359 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003157 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003630 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003569 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003274 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003015 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003140 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003488 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004403 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003140 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003488 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004403 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003939 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006907 | | 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004017 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003939 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006907 | | 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005379 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003460 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003050 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003136 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003914 | | 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003001 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003346 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005379 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003460 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003050 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003136 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003914 | | 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003001 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003346 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003337 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004361 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005733 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003941 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004976 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003776 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004840 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003470 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003142 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003710 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006952 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004361 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005733 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003941 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004976 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003776 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004840 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003470 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003142 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003710 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006952 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007629 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003354 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004658 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003564 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009106 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003435 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003171 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013130 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003706 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003946 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007629 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003354 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004658 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003564 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009106 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003435 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003171 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013130 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003706 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002966 ******************************************************************************* -------------------------- 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= 0.714790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0654788519 1.7817701954 2 0.4466619088 12.1542888135 3 0.7117428621 19.3675084787 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.265536226617883 @@ 6 2 -198.884353169625911 @@ 6 3 -198.619272216393568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1142 % Double Excitation Contribution : 34.8858 % ||T1||/||T2|| : 1.3662 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 | | 0.802118 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.566936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161387 Printed all double excitations greater than 0.118128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0779 % Double Excitation Contribution : 69.9221 % ||T1||/||T2|| : 0.6559 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 | | 0.531888 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.791896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109687 Printed all double excitations greater than 0.167239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6302 % Double Excitation Contribution : 11.3698 % ||T1||/||T2|| : 2.7920 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 | | 0.916579 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.215412 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.126463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.188287 Printed all double excitations greater than 0.067438 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= 0.711743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065512 1.782668 2 0.446766 12.157120 3 0.711747 19.367623 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.619267998812859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1269 % Double Excitation Contribution : 34.8731 % ||T1||/||T2|| : 1.3666 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 | | 0.802197 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.566822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161403 Printed all double excitations greater than 0.118107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0702 % Double Excitation Contribution : 69.9298 % ||T1||/||T2|| : 0.6557 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 | | 0.531810 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.791934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109673 Printed all double excitations greater than 0.167248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6351 % Double Excitation Contribution : 11.3649 % ||T1||/||T2|| : 2.7927 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 | | 0.916610 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.215347 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.126452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.188292 Printed all double excitations greater than 0.067424 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= 0.446766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068148 1.854404 2 0.455202 12.386668 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= 0.455202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068067 1.852203 2 0.454957 12.380008 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= 0.454957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068070 1.852266 2 0.454964 12.380207 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.876050844722982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.1175 % Double Excitation Contribution : 33.8825 % ||T1||/||T2|| : 1.3969 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 | | 0.808330 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.558153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.162625 Printed all double excitations greater than 0.116417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5024 % Double Excitation Contribution : 70.4976 % ||T1||/||T2|| : 0.6469 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 | | 0.525777 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.794519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.108632 Printed all double excitations greater than 0.167926 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071380 1.942351 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071354 1.941646 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.259660908637841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.3076 % Double Excitation Contribution : 32.6924 % ||T1||/||T2|| : 1.4349 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 | | 0.815630 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.547557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.164082 Printed all double excitations greater than 0.114354 ******************************************************************************* -------------------------- 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= 0.694973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0629859073 1.7139337230 2 0.3567520233 9.7077163736 3 0.6914555848 18.8154635811 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.268029171185617 @@ 6 2 -198.974263055174333 @@ 6 3 -198.639559493707623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7382 % Double Excitation Contribution (+/-): 0.1100 % / 9.1518 % ||T1||/||T2|| : 3.1300 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 | | 0.945355 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.288928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1067 % Double Excitation Contribution (+/-): 1.6671 % / 43.2261 % ||T1||/||T2|| : 1.1079 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 | | 0.711804 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.625292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.148468 Printed all double excitations greater than 0.134005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2435 % Double Excitation Contribution (+/-): 0.5231 % / 3.2334 % ||T1||/||T2|| : 5.0617 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 | | 0.932500 | | 5 2 | 2 1 | 32 | | 0.276419 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.056911 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100622 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045780 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.086680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038763 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= 0.691456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063013 1.714662 2 0.356886 9.711367 3 0.691458 18.815525 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.639557241902992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7447 % Double Excitation Contribution (+/-): 0.1100 % / 9.1453 % ||T1||/||T2|| : 3.1312 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 | | 0.945390 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.288814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.190520 Printed all double excitations greater than 0.060845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0938 % Double Excitation Contribution (+/-): 1.6676 % / 43.2387 % ||T1||/||T2|| : 1.1076 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 | | 0.711694 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.625378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.148450 Printed all double excitations greater than 0.134024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2452 % Double Excitation Contribution (+/-): 0.5227 % / 3.2321 % ||T1||/||T2|| : 5.0629 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 | | 0.932521 | | 5 2 | 2 1 | 32 | | 0.276381 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.056903 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100589 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045759 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.086667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038755 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= 0.356886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065638 1.786096 2 0.368319 10.022471 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= 0.368319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065554 1.783807 2 0.367968 10.012924 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= 0.367968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065555 1.783852 2 0.367979 10.013206 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.963036534142987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2627 % Double Excitation Contribution (+/-): 0.1098 % / 8.6276 % ||T1||/||T2|| : 3.2319 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 | | 0.948154 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.279948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1288 % Double Excitation Contribution (+/-): 1.6886 % / 44.1827 % ||T1||/||T2|| : 1.0863 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 | | -0.151353 | | 5 2 | 1 1 | 31 | | 0.702940 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.631627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.147144 Printed all double excitations greater than 0.135457 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067604 1.839610 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067603 1.839583 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 -199.263411633646172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6339 % Double Excitation Contribution (+/-): 0.1097 % / 8.2563 % ||T1||/||T2|| : 3.3095 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 | | 0.950125 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.191451 Printed all double excitations greater than 0.057848 ******************************************************************************* -------------------------- 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= 0.714790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0654788519 1.7817701954 2 0.4466619088 12.1542888135 3 0.7117428621 19.3675084787 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.265536226617911 @@ 7 2 -198.884353169625911 @@ 7 3 -198.619272216393568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1142 % Double Excitation Contribution : 34.8858 % ||T1||/||T2|| : 1.3662 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 | | 0.802118 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.566936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161387 Printed all double excitations greater than 0.118128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0779 % Double Excitation Contribution : 69.9221 % ||T1||/||T2|| : 0.6559 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 | | 0.531888 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.791896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109687 Printed all double excitations greater than 0.167239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6302 % Double Excitation Contribution : 11.3698 % ||T1||/||T2|| : 2.7920 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 | | 0.916579 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.215412 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.126463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.188287 Printed all double excitations greater than 0.067438 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= 0.711743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065512 1.782668 2 0.446766 12.157120 3 0.711747 19.367623 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.619267998812859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1269 % Double Excitation Contribution : 34.8731 % ||T1||/||T2|| : 1.3666 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 | | 0.802197 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.566822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161403 Printed all double excitations greater than 0.118107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0702 % Double Excitation Contribution : 69.9298 % ||T1||/||T2|| : 0.6557 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 | | 0.531810 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.791934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109673 Printed all double excitations greater than 0.167248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6351 % Double Excitation Contribution : 11.3649 % ||T1||/||T2|| : 2.7927 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 | | 0.916610 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.215347 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.126452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.188292 Printed all double excitations greater than 0.067424 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= 0.446766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068148 1.854404 2 0.455202 12.386668 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= 0.455202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068067 1.852203 2 0.454957 12.380008 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= 0.454957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068070 1.852266 2 0.454964 12.380207 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.876050844723011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.1175 % Double Excitation Contribution : 33.8825 % ||T1||/||T2|| : 1.3969 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 | | 0.808330 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.558153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.162625 Printed all double excitations greater than 0.116417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5024 % Double Excitation Contribution : 70.4976 % ||T1||/||T2|| : 0.6469 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 | | 0.525777 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.794519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.108632 Printed all double excitations greater than 0.167926 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071380 1.942351 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071354 1.941646 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.259660908637869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.3076 % Double Excitation Contribution : 32.6924 % ||T1||/||T2|| : 1.4349 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 | | 0.815630 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.547557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.164082 Printed all double excitations greater than 0.114354 ******************************************************************************* -------------------------- 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= 0.694973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0629859073 1.7139337230 2 0.3567520233 9.7077163736 3 0.6914555848 18.8154635811 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.268029171185646 @@ 7 2 -198.974263055174333 @@ 7 3 -198.639559493707623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7382 % Double Excitation Contribution (+/-): 0.1100 % / 9.1518 % ||T1||/||T2|| : 3.1300 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 | | 0.945355 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.288928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1067 % Double Excitation Contribution (+/-): 1.6671 % / 43.2261 % ||T1||/||T2|| : 1.1079 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 | | 0.711804 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.625292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.148468 Printed all double excitations greater than 0.134005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2435 % Double Excitation Contribution (+/-): 0.5231 % / 3.2334 % ||T1||/||T2|| : 5.0617 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 | | 0.932500 | | 5 3 | 2 1 | 40 | | 0.276419 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.056911 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100622 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045780 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.086680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038763 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= 0.691456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063013 1.714662 2 0.356886 9.711367 3 0.691458 18.815525 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.639557241902992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7447 % Double Excitation Contribution (+/-): 0.1100 % / 9.1453 % ||T1||/||T2|| : 3.1312 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 | | 0.945390 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.288814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.190520 Printed all double excitations greater than 0.060845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0938 % Double Excitation Contribution (+/-): 1.6676 % / 43.2387 % ||T1||/||T2|| : 1.1076 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 | | 0.711694 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.625378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.148450 Printed all double excitations greater than 0.134024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2452 % Double Excitation Contribution (+/-): 0.5227 % / 3.2321 % ||T1||/||T2|| : 5.0629 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 | | 0.932521 | | 5 3 | 2 1 | 40 | | 0.276381 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.056903 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100589 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045759 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.086667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038755 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= 0.356886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065638 1.786096 2 0.368319 10.022471 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= 0.368319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065554 1.783807 2 0.367968 10.012924 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= 0.367968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065555 1.783852 2 0.367979 10.013206 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.963036534142987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2627 % Double Excitation Contribution (+/-): 0.1098 % / 8.6276 % ||T1||/||T2|| : 3.2319 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 | | 0.948154 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.279948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1288 % Double Excitation Contribution (+/-): 1.6886 % / 44.1827 % ||T1||/||T2|| : 1.0863 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 | | -0.151353 | | 5 3 | 1 1 | 39 | | 0.702940 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.631627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.147144 Printed all double excitations greater than 0.135457 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067604 1.839610 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067603 1.839583 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 -199.263411633646200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6339 % Double Excitation Contribution (+/-): 0.1097 % / 8.2563 % ||T1||/||T2|| : 3.3095 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 | | 0.950125 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.191451 Printed all double excitations greater than 0.057848 ******************************************************************************* -------------------------- 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= 0.809712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1069698365 2.9107973194 2 0.4646315969 12.6432689000 3 0.7874287393 21.4270259625 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.224045241988591 @@ 8 2 -198.866383481547842 @@ 8 3 -198.543586339192217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||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 7 | 1 1 | 70 | | 0.008228 | | 3 6 | 1 1 | 55 | | -0.008228 | | 6 3 | 1 1 | 32 | | -0.005861 | | 7 2 | 1 1 | 17 | | 0.005861 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699351 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.003292 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0560 % Double Excitation Contribution : 99.9440 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.012415 | | 3 6 | 1 1 | 55 | | 0.012415 | | 6 3 | 1 1 | 32 | | 0.008379 | | 7 2 | 1 1 | 17 | | 0.008379 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690687 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.004733 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8879 % Double Excitation Contribution : 99.1121 % ||T1||/||T2|| : 0.0947 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 | | -0.064489 | | 3 6 | 1 1 | 55 | | -0.064555 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.389672 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.559956 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.389643 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.560005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.018846 Printed all double excitations greater than 0.199110 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= 0.787429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107677 2.930039 2 0.466725 12.700247 3 0.788339 21.451791 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= 0.788339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107648 2.929258 2 0.466640 12.697922 3 0.788302 21.450783 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.542713278718765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||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 7 | 1 1 | 70 | | 0.008266 | | 3 6 | 1 1 | 55 | | -0.008266 | | 6 3 | 1 1 | 32 | | -0.005888 | | 7 2 | 1 1 | 17 | | 0.005888 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699345 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.003304 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0572 % Double Excitation Contribution : 99.9428 % ||T1||/||T2|| : 0.0239 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 | | 0.012590 | | 3 6 | 1 1 | 55 | | 0.012589 | | 6 3 | 1 1 | 32 | | 0.008469 | | 7 2 | 1 1 | 17 | | 0.008469 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690517 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.004785 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9791 % Double Excitation Contribution : 99.0209 % ||T1||/||T2|| : 0.0994 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 | | -0.067810 | | 3 6 | 1 1 | 55 | | -0.067799 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.390318 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.559054 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.390329 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.559034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.019790 Printed all double excitations greater than 0.199019 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= 0.466640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117062 3.185417 2 0.492847 13.411055 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= 0.492847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116346 3.165939 2 0.490955 13.359577 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= 0.490955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116398 3.167353 2 0.491093 13.363328 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= 0.491093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116394 3.167250 2 0.491083 13.363052 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.839931924188818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0292 % Double Excitation Contribution : 99.9708 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.008683 | | 3 6 | 1 1 | 55 | | -0.008683 | | 6 3 | 1 1 | 32 | | -0.006084 | | 7 2 | 1 1 | 17 | | 0.006084 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699221 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.003418 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0738 % Double Excitation Contribution : 99.9262 % ||T1||/||T2|| : 0.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.014720 | | 3 6 | 1 1 | 55 | | 0.014720 | | 6 3 | 1 1 | 32 | | 0.009584 | | 7 2 | 1 1 | 17 | | 0.009584 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688514 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.005433 Printed all double excitations greater than 0.199926 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125907 3.426103 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125683 3.420006 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125688 3.420150 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.205326883781510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.009090 | | 3 6 | 1 1 | 55 | | -0.009090 | | 6 3 | 1 1 | 32 | | -0.006297 | | 7 2 | 1 1 | 17 | | 0.006297 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699112 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003535 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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= 0.792216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1089191995 2.9638421859 2 0.3750148042 10.2046719220 3 0.7696068624 20.9420680229 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.222095878953269 @@ 8 2 -198.956000274254905 @@ 8 3 -198.561408216090257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1089 % Double Excitation Contribution (+/-): 0.0700 % / 99.8211 % ||T1||/||T2|| : 0.0330 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 | | -0.016532 | | 3 6 | 1 1 | 55 | | -0.016532 | | 6 3 | 1 1 | 32 | | 0.011690 | | 7 2 | 1 1 | 17 | | 0.011690 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698829 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006600 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1494 % Double Excitation Contribution (+/-): 0.0896 % / 99.7610 % ||T1||/||T2|| : 0.0387 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 | | -0.019065 | | 3 6 | 1 1 | 55 | | 0.019065 | | 6 3 | 1 1 | 32 | | -0.013677 | | 7 2 | 1 1 | 17 | | 0.013677 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690660 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.007730 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7193 % Double Excitation Contribution (+/-): 1.2117 % / 95.0691 % ||T1||/||T2|| : 0.1965 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 | | -0.130751 | | 3 6 | 1 1 | 55 | | -0.130755 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.383060 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.546139 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.383061 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.546142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.038571 Printed all double excitations greater than 0.196246 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= 0.769607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109628 2.983138 2 0.377225 10.264809 3 0.770523 20.967009 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= 0.770523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109600 2.982363 2 0.377136 10.262382 3 0.770488 20.966043 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.560527153802894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1096 % Double Excitation Contribution (+/-): 0.0699 % / 99.8205 % ||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 | | -0.016601 | | 3 6 | 1 1 | 55 | | -0.016601 | | 6 3 | 1 1 | 32 | | 0.011733 | | 7 2 | 1 1 | 17 | | 0.011733 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698822 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006621 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1526 % Double Excitation Contribution (+/-): 0.0897 % / 99.7577 % ||T1||/||T2|| : 0.0391 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 | | -0.019343 | | 3 6 | 1 1 | 55 | | 0.019343 | | 6 3 | 1 1 | 32 | | -0.013834 | | 7 2 | 1 1 | 17 | | 0.013834 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690479 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.007813 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0507 % Double Excitation Contribution (+/-): 1.2033 % / 94.7461 % ||T1||/||T2|| : 0.2055 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 | | -0.136522 | | 3 6 | 1 1 | 55 | | -0.136522 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.383118 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.544584 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.383117 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.544586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.040253 Printed all double excitations greater than 0.195907 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= 0.377136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120808 3.287353 2 0.409550 11.144413 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= 0.409550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119957 3.264183 2 0.407241 11.081593 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= 0.407241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120018 3.265867 2 0.407407 11.086111 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= 0.407407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120014 3.265748 2 0.407395 11.085784 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.923620004951260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1189 % Double Excitation Contribution (+/-): 0.0683 % / 99.8128 % ||T1||/||T2|| : 0.0345 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 | | -0.017589 | | 3 6 | 1 1 | 55 | | -0.017589 | | 6 3 | 1 1 | 32 | | 0.012214 | | 7 2 | 1 1 | 17 | | 0.012214 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698662 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.006895 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2031 % Double Excitation Contribution (+/-): 0.0900 % / 99.7069 % ||T1||/||T2|| : 0.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.023283 | | 3 6 | 1 1 | 55 | | 0.023283 | | 6 3 | 1 1 | 32 | | -0.016042 | | 7 2 | 1 1 | 17 | | 0.016042 | +-----------------------------------------------------------------------------+ | 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 : 0.9738 Printed all single excitations greater than 0.009013 Printed all double excitations greater than 0.199797 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127170 3.460481 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127002 3.455912 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127006 3.456019 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 -199.204008699174636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1247 % Double Excitation Contribution (+/-): 0.0675 % / 99.8078 % ||T1||/||T2|| : 0.0353 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 | | -0.018171 | | 3 6 | 1 1 | 55 | | -0.018171 | | 6 3 | 1 1 | 32 | | 0.012513 | | 7 2 | 1 1 | 17 | | 0.012513 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698571 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.007062 Printed all double excitations greater than 0.199875 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6760039984 Total MP2 energy: -199.2969236940 Total CC2 energy: -199.3152693928 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8003151 | 21.77768 | 175648.857 | 89.27 | | ^1Ag | 2 | 0.8109614 | 22.06738 | 177985.443 | 85.12 | | ^1Ag | 3 | 0.8413332 | 22.89384 | 184651.298 | 85.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7693662 | 20.93552 | 168856.363 | 96.56 | | ^3Ag | 2 | 0.7898843 | 21.49385 | 173359.569 | 95.58 | | ^3Ag | 3 | 0.8137457 | 22.14315 | 178596.536 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0700827 | 1.90705 | 15381.366 | 91.58 | | ^1B3u | 2 | 0.6998656 | 19.04431 | 153602.738 | 86.71 | | ^1B3u | 3 | 0.7437908 | 20.23958 | 163243.209 | 92.87 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0382811 | 1.04168 | 8401.736 | 97.92 | | ^3B3u | 2 | 0.6891183 | 18.75186 | 151243.989 | 95.06 | | ^3B3u | 3 | 0.7248752 | 19.72486 | 159091.722 | 96.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0700827 | 1.90705 | 15381.366 | 91.58 | | ^1B2u | 2 | 0.6998656 | 19.04431 | 153602.738 | 86.71 | | ^1B2u | 3 | 0.7437908 | 20.23958 | 163243.209 | 92.87 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0382811 | 1.04168 | 8401.736 | 97.92 | | ^3B2u | 2 | 0.6891183 | 18.75186 | 151243.989 | 95.06 | | ^3B2u | 3 | 0.7248752 | 19.72486 | 159091.722 | 96.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8003161 | 21.77771 | 175649.080 | 88.72 | | ^1B1g | 2 | 0.8011455 | 21.80028 | 175831.103 | 88.97 | | ^1B1g | 3 | 0.8890340 | 24.19184 | 195120.399 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7898846 | 21.49385 | 173359.633 | 95.58 | | ^3B1g | 2 | 0.8010079 | 21.79653 | 175800.902 | 94.93 | | ^3B1g | 3 | 0.8758764 | 23.83381 | 192232.645 | 96.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4424963 | 12.04094 | 97116.717 | 96.26 | | ^1B1u | 2 | 0.7633290 | 20.77124 | 167531.349 | 90.42 | | ^1B1u | 3 | 0.8035209 | 21.86492 | 176352.447 | 88.28 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0678521 | 1.84635 | 14891.814 | 99.51 | | ^3B1u | 2 | 0.7352314 | 20.00666 | 161364.630 | 96.68 | | ^3B1u | 3 | 0.7530341 | 20.49110 | 165271.884 | 96.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1139195 | 3.09991 | 25002.429 | 90.15 | | ^1B2g | 2 | 0.6636260 | 18.05818 | 145649.074 | 89.79 | | ^1B2g | 3 | 0.7746723 | 21.07991 | 170020.923 | 89.62 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0905345 | 2.46357 | 19870.031 | 97.71 | | ^3B2g | 2 | 0.6529110 | 17.76661 | 143297.403 | 95.92 | | ^3B2g | 3 | 0.7642980 | 20.79761 | 167744.010 | 95.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1139195 | 3.09991 | 25002.429 | 90.15 | | ^1B3g | 2 | 0.6636260 | 18.05818 | 145649.074 | 89.79 | | ^1B3g | 3 | 0.7746723 | 21.07991 | 170020.923 | 89.62 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0905345 | 2.46357 | 19870.031 | 97.71 | | ^3B3g | 2 | 0.6529110 | 17.76661 | 143297.403 | 95.92 | | ^3B3g | 3 | 0.7642980 | 20.79761 | 167744.010 | 95.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7633286 | 20.77123 | 167531.256 | 90.42 | | ^1Au | 2 | 0.7645175 | 20.80358 | 167792.196 | 90.56 | | ^1Au | 3 | 0.9247172 | 25.16284 | 202951.973 | 90.43 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7530328 | 20.49106 | 165271.588 | 96.14 | | ^3Au | 2 | 0.7646606 | 20.80747 | 167823.600 | 95.75 | | ^3Au | 3 | 0.9138174 | 24.86624 | 200559.732 | 95.61 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5149543079 2 ^1Ag -198.5043080370 3 ^1Ag -198.4739361649 1 ^3Ag -198.5459031862 2 ^3Ag -198.5253850702 3 ^3Ag -198.5015236910 1 ^1B3u -199.2451867318 2 ^1B3u -198.6154038172 3 ^1B3u -198.5714785970 1 ^3B3u -199.2769882653 2 ^3B3u -198.6261510684 3 ^3B3u -198.5903941650 1 ^1B2u -199.2451867318 2 ^1B2u -198.6154038172 3 ^1B2u -198.5714785970 1 ^3B2u -199.2769882653 2 ^3B2u -198.6261510684 3 ^3B2u -198.5903941650 1 ^1B1g -198.5149532898 2 ^1B1g -198.5141239342 3 ^1B1g -198.4262354315 1 ^3B1g -198.5253847766 2 ^3B1g -198.5142615378 3 ^3B1g -198.4393930066 1 ^1B1u -198.8727730696 2 ^1B1u -198.5519403929 3 ^1B1u -198.5117485137 1 ^3B1u -199.2474172949 2 ^3B1u -198.5800380330 3 ^3B1u -198.5622352727 1 ^1B2g -199.2013499427 2 ^1B2g -198.6516433766 3 ^1B2g -198.5405970586 1 ^3B2g -199.2247348698 2 ^3B2g -198.6623583787 3 ^3B2g -198.5509714398 1 ^1B3g -199.2013499427 2 ^1B3g -198.6516433766 3 ^1B3g -198.5405970586 1 ^3B3g -199.2247348699 2 ^3B3g -198.6623583787 3 ^3B3g -198.5509714398 1 ^1Au -198.5519408184 2 ^1Au -198.5507518887 3 ^1Au -198.3905521565 1 ^3Au -198.5622366239 2 ^3Au -198.5506087999 3 ^3Au -198.4014520084 Total SCF energy: -198.6760039984 Total RSTAR energy: -199.3152693928 Total CCSD energy: -199.2950527431 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2496617 | 6.79364 | 54794.400 | 0.10 | | ^1Ag | 2 | 0.2516082 | 6.84661 | 55221.609 | 0.12 | | ^1Ag | 3 | 0.5970909 | 16.24767 | 131046.303 | 13.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7894617 | 21.48235 | 173266.811 | 97.63 | | ^3Ag | 2 | 0.8028452 | 21.84653 | 176204.143 | 97.50 | | ^3Ag | 3 | 0.8272075 | 22.50946 | 181551.063 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0575229 | 1.56528 | 12624.808 | 84.82 | | ^1B3u | 2 | 0.6033308 | 16.41747 | 132415.794 | 14.76 | | ^1B3u | 3 | 0.7565511 | 20.58680 | 166043.762 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0315698 | 0.85906 | 6928.760 | 96.82 | | ^3B3u | 2 | 0.5313385 | 14.45846 | 116615.318 | 30.03 | | ^3B3u | 3 | 0.7237507 | 19.69426 | 158844.909 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0575229 | 1.56528 | 12624.808 | 84.82 | | ^1B2u | 2 | 0.6033308 | 16.41747 | 132415.794 | 14.76 | | ^1B2u | 3 | 0.7565511 | 20.58680 | 166043.762 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0315698 | 0.85906 | 6928.760 | 96.82 | | ^3B2u | 2 | 0.5313385 | 14.45846 | 116615.318 | 30.03 | | ^3B2u | 3 | 0.7237507 | 19.69426 | 158844.909 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2496608 | 6.79362 | 54794.211 | 0.05 | | ^1B1g | 2 | 0.7357072 | 20.01961 | 161469.066 | 0.86 | | ^1B1g | 3 | 0.8493781 | 23.11275 | 186416.942 | 92.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2470634 | 6.72294 | 54224.144 | 0.19 | | ^3B1g | 2 | 0.6532529 | 17.77592 | 143372.433 | 1.48 | | ^3B1g | 3 | 0.8272073 | 22.50946 | 181551.014 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4410270 | 12.00096 | 96794.248 | 92.57 | | ^1B1u | 2 | 0.7290441 | 19.83830 | 160006.677 | 1.36 | | ^1B1u | 3 | 0.7691991 | 20.93097 | 168819.680 | 7.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0445760 | 1.21297 | 9783.296 | 99.52 | | ^3B1u | 2 | 0.2555568 | 6.95405 | 56088.233 | 0.22 | | ^3B1u | 3 | 0.2564493 | 6.97834 | 56284.114 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0896282 | 2.43891 | 19671.123 | 79.53 | | ^1B2g | 2 | 0.5696721 | 15.50157 | 125028.575 | 20.32 | | ^1B2g | 3 | 0.7147896 | 19.45041 | 156878.183 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0773252 | 2.10413 | 16970.919 | 95.61 | | ^3B2g | 2 | 0.4901849 | 13.33861 | 107583.145 | 39.96 | | ^3B2g | 3 | 0.6949735 | 18.91119 | 152529.048 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0896282 | 2.43891 | 19671.123 | 79.53 | | ^1B3g | 2 | 0.5696721 | 15.50157 | 125028.575 | 20.32 | | ^1B3g | 3 | 0.7147896 | 19.45041 | 156878.183 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0773252 | 2.10413 | 16970.919 | 95.61 | | ^3B3g | 2 | 0.4901849 | 13.33861 | 107583.145 | 39.96 | | ^3B3g | 3 | 0.6949735 | 18.91119 | 152529.048 | 97.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2541876 | 6.91680 | 55787.737 | 0.06 | | ^1Au | 2 | 0.7290441 | 19.83830 | 160006.677 | 1.36 | | ^1Au | 3 | 0.8097118 | 22.03338 | 177711.208 | 92.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2555569 | 6.95406 | 56088.253 | 0.22 | | ^3Au | 2 | 0.6450000 | 17.55134 | 141561.136 | 1.66 | | ^3Au | 3 | 0.7922156 | 21.55728 | 173871.222 | 97.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0453910828 2 ^1Ag -199.0434445778 3 ^1Ag -198.6979618454 1 ^3Ag -198.5055910580 2 ^3Ag -198.4922075866 3 ^3Ag -198.4678452259 1 ^1B3u -199.2375298857 2 ^1B3u -198.6917219872 3 ^1B3u -198.5385016879 1 ^3B3u -199.2634829903 2 ^3B3u -198.7637142545 3 ^3B3u -198.5713020788 1 ^1B2u -199.2375298857 2 ^1B2u -198.6917219872 3 ^1B2u -198.5385016879 1 ^3B2u -199.2634829903 2 ^3B2u -198.7637142545 3 ^3B2u -198.5713020788 1 ^1B1g -199.0453919473 2 ^1B1g -198.5593455381 3 ^1B1g -198.4456746489 1 ^3B1g -199.0479893631 2 ^3B1g -198.6417998646 3 ^3B1g -198.4678454486 1 ^1B1u -198.8540256947 2 ^1B1u -198.5660086746 3 ^1B1u -198.5258536771 1 ^3B1u -199.2504767664 2 ^3B1u -199.0394959481 3 ^3B1u -199.0386034501 1 ^1B2g -199.2054245098 2 ^1B2g -198.7253806318 3 ^1B2g -198.5802631402 1 ^3B2g -199.2177275444 2 ^3B2g -198.8048678637 3 ^3B2g -198.6000792592 1 ^1B3g -199.2054245098 2 ^1B3g -198.7253806318 3 ^1B3g -198.5802631402 1 ^3B3g -199.2177275444 2 ^3B3g -198.8048678637 3 ^3B3g -198.6000792592 1 ^1Au -199.0408651069 2 ^1Au -198.5660086713 3 ^1Au -198.4853408937 1 ^3Au -199.0394958582 2 ^3Au -198.6500527421 3 ^3Au -198.5028371585 Total SCF energy: -198.6760039984 Total RSTAR energy: -199.2950527431 Total CC3 energy: -199.3310150785 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1197848 | 3.25951 | 26289.719 | 0.06 | | ^1Ag | 2 | 0.1228115 | 3.34187 | 26954.011 | 0.07 | | ^1Ag | 3 | 0.4796624 | 13.05228 | 105273.727 | 7.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7793188 | 21.20634 | 171040.710 | 56.43 | | ^3Ag | 2 | 0.7879569 | 21.44140 | 172936.553 | 89.07 | | ^3Ag | 3 | 0.8005268 | 21.78344 | 175695.329 | 94.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0499018 | 1.35790 | 10952.190 | 76.79 | | ^1B3u | 2 | 0.4799382 | 13.05978 | 105334.261 | 20.18 | | ^1B3u | 3 | 0.7508350 | 20.43126 | 164789.224 | 84.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0310368 | 0.84455 | 6811.784 | 94.88 | | ^3B3u | 2 | 0.4021461 | 10.94295 | 88260.864 | 38.38 | | ^3B3u | 3 | 0.7159576 | 19.48220 | 157134.535 | 94.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0499018 | 1.35790 | 10952.190 | 76.79 | | ^1B2u | 2 | 0.4799382 | 13.05978 | 105334.261 | 20.18 | | ^1B2u | 3 | 0.7508350 | 20.43126 | 164789.224 | 84.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0310368 | 0.84455 | 6811.784 | 94.88 | | ^3B2u | 2 | 0.4021461 | 10.94295 | 88260.864 | 38.38 | | ^3B2u | 3 | 0.7159576 | 19.48220 | 157134.535 | 94.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1197833 | 3.25947 | 26289.405 | 0.03 | | ^1B1g | 2 | 0.4991441 | 13.58240 | 109549.458 | 0.07 | | ^1B1g | 3 | 0.7952681 | 21.64035 | 174541.175 | 0.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1156972 | 3.14828 | 25392.599 | 0.11 | | ^3B1g | 2 | 0.4183698 | 11.38442 | 91821.552 | 0.22 | | ^3B1g | 3 | 0.7818844 | 21.27616 | 171603.789 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4149787 | 11.29215 | 91077.306 | 86.41 | | ^1B1u | 2 | 0.4910863 | 13.36314 | 107780.981 | 0.07 | | ^1B1u | 3 | 0.5671396 | 15.43265 | 124472.743 | 10.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0648607 | 1.76495 | 14235.272 | 99.45 | | ^3B1u | 2 | 0.1270068 | 3.45603 | 27874.770 | 0.12 | | ^3B1u | 3 | 0.1280684 | 3.48492 | 28107.772 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0713542 | 1.94165 | 15660.430 | 67.31 | | ^1B2g | 2 | 0.4549642 | 12.38021 | 99853.107 | 29.50 | | ^1B2g | 3 | 0.7117471 | 19.36762 | 156210.426 | 88.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0676034 | 1.83958 | 14837.241 | 91.63 | | ^3B2g | 2 | 0.3679785 | 10.01321 | 80761.955 | 54.13 | | ^3B2g | 3 | 0.6914578 | 18.81552 | 151757.452 | 96.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0713542 | 1.94165 | 15660.430 | 67.31 | | ^1B3g | 2 | 0.4549642 | 12.38021 | 99853.107 | 29.50 | | ^1B3g | 3 | 0.7117471 | 19.36762 | 156210.426 | 88.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0676034 | 1.83958 | 14837.241 | 91.63 | | ^3B3g | 2 | 0.3679785 | 10.01321 | 80761.955 | 54.13 | | ^3B3g | 3 | 0.6914578 | 18.81552 | 151757.452 | 96.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1256882 | 3.42015 | 27585.370 | 0.03 | | ^1Au | 2 | 0.4910832 | 13.36305 | 107780.293 | 0.07 | | ^1Au | 3 | 0.7883018 | 21.45078 | 173012.245 | 0.98 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1270064 | 3.45602 | 27874.678 | 0.12 | | ^3Au | 2 | 0.4073951 | 11.08578 | 89412.883 | 0.20 | | ^3Au | 3 | 0.7704879 | 20.96604 | 169102.552 | 4.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2112303038 2 ^1Ag -199.2082035646 3 ^1Ag -198.8513526816 1 ^3Ag -198.5516962552 2 ^3Ag -198.5430581572 3 ^3Ag -198.5304882516 1 ^1B3u -199.2811132286 2 ^1B3u -198.8510768678 3 ^1B3u -198.5801801231 1 ^3B3u -199.2999783075 2 ^3B3u -198.9288689877 3 ^3B3u -198.6150574489 1 ^1B2u -199.2811132286 2 ^1B2u -198.8510768678 3 ^1B2u -198.5801801231 1 ^3B2u -199.2999783075 2 ^3B2u -198.9288689877 3 ^3B2u -198.6150574489 1 ^1B1g -199.2112317346 2 ^1B1g -198.8318710146 3 ^1B1g -198.5357469626 1 ^3B1g -199.2153178831 2 ^3B1g -198.9126452989 3 ^3B1g -198.5491306784 1 ^1B1u -198.9160363351 2 ^1B1u -198.8399287884 3 ^1B1u -198.7638755284 1 ^3B1u -199.2661544065 2 ^3B1u -199.2040082821 3 ^3B1u -199.2029466444 1 ^1B2g -199.2596609086 2 ^1B2g -198.8760508447 3 ^1B2g -198.6192679988 1 ^3B2g -199.2634116336 2 ^3B2g -198.9630365341 3 ^3B2g -198.6395572419 1 ^1B3g -199.2596609086 2 ^1B3g -198.8760508447 3 ^1B3g -198.6192679988 1 ^3B3g -199.2634116336 2 ^3B3g -198.9630365341 3 ^3B3g -198.6395572419 1 ^1Au -199.2053268838 2 ^1Au -198.8399319242 3 ^1Au -198.5427132787 1 ^3Au -199.2040086992 2 ^3Au -198.9236200050 3 ^3Au -198.5605271538 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 125898.099 32195.446 Date and time (Linux) : Thu Jan 23 05:14:23 2020 Host name : nazare049.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 hours 58 minutes 21 seconds Total wall time used in DALTON: 8 hours 56 minutes 37 seconds Date and time (Linux) : Thu Jan 23 05:14:23 2020 Host name : nazare049.cluster