************************************************************************ *************** 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) : Sat Jan 25 09:22:54 2020 Host name : nazare021.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 1.30000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.253859 0.000000 1.000000 0.000000 IC 13.253859 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38130.71 MHz ( 1.271903 cm-1) @ Nuclear repulsion energy : 18.846153846154 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.40 seconds Total CPU time used in HERMIT: 2.59 seconds Total wall time used in HERMIT: 0.66 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 -15.676106 -1.258018 -0.521574 Huckel EHT eigenvalues for symmetry : 2 -0.603900 Huckel EHT eigenvalues for symmetry : 3 -0.603900 Huckel EHT eigenvalues for symmetry : 5 -15.676958 -0.844796 -0.300148 Huckel EHT eigenvalues for symmetry : 6 -0.413500 Huckel EHT eigenvalues for symmetry : 7 -0.413500 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:22:54 2020 Host name : nazare021.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 14 @ 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 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -108.630109983 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013400 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.806463347 3.79D-01 -1.76D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008828 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.813165410 8.31D-02 -6.70D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011133 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.813783444 1.78D-02 -6.18D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010501 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.813815990 3.54D-03 -3.25D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010647 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.813817471 4.67D-04 -1.48D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010617 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.813817492 4.10D-05 -2.14D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010619 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.813817492 6.65D-06 -1.73D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010619 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.813817492 8.58D-07 -5.40D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.813817492189 8.58D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.76395073 -1.29351925 -0.60111808 0.27032379 0.40448572 0.77067783 1.12241915 1.25948545 1.62784985 2.46025560 2.88522450 2.93407384 2.98712341 3.25456898 4.16769461 6.52861672 6.66124724 7.07156767 7.10696218 8.78773679 8.81578131 8.88546283 9.29206765 2 B3u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845 2.52797968 3.14482095 3.39274197 6.81227556 6.92948207 8.63886975 8.71067571 9.13194438 9.53512393 10.90817637 25.88427574 3 B2u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845 2.52797968 3.14482095 3.39274197 6.81227556 6.92948207 8.63886975 8.71067571 9.13194438 9.53512393 10.90817637 25.88427574 4 B1g 0.77067783 2.46025560 2.93407384 6.66124724 7.07156767 8.78773679 8.88546283 10.51497653 5 B1u -15.76286722 -0.86140520 0.26624123 0.48400488 0.60670954 1.07163668 1.22121045 1.43954426 2.79166499 2.93779119 3.07169726 3.13799661 3.36564444 4.80531695 5.19146234 6.85382492 7.17899552 7.67710917 8.30362626 8.95452672 9.12008555 9.43007631 6 B2g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321 3.11794892 3.34129016 4.29684386 7.53003263 8.38890735 8.64410089 8.83799906 9.28729418 10.78353141 14.78243133 26.13380662 7 B3g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321 3.11794892 3.34129016 4.29684386 7.53003263 8.38890735 8.64410089 8.83799906 9.28729418 10.78353141 14.78243133 26.13380662 8 Au 1.07163668 3.07169726 3.36564444 7.17899552 8.30362626 9.12008555 9.43007631 11.24383447 E(LUMO) : 0.04014211 au (symmetry 7) - E(HOMO) : -0.51956150 au (symmetry 2) ------------------------------------------ gap : 0.55970361 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.582 0.313 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.813817492189 @ Nuclear repulsion: 18.846153846154 @ Electronic energy: -127.659971338343 @ Final gradient norm: 0.000000857955 Date and time (Linux) : Sat Jan 25 09:22:55 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0078 0.0034 0.0905 0.0095 0.0000 0.2140 2 N :s 0.0060 0.6352 0.2304 0.0903 0.0261 0.0000 1.2644 3 N :s 0.0012 0.0075 -0.0174 -0.7874 -0.1465 0.0000 -1.9217 4 N :s -0.0056 -0.0322 0.0267 -0.2283 -0.1043 -0.0000 1.4771 5 N :s -0.0029 -0.0844 0.1601 3.2077 0.2964 -0.0000 3.7293 6 N :pz -0.0096 -0.2103 0.6786 -0.1252 0.1987 0.0000 0.0089 7 N :pz 0.0054 0.0009 -0.0092 0.1185 -0.7976 0.0000 -0.4087 8 N :pz 0.0053 0.0304 -0.0280 -0.5553 3.5210 -0.0000 1.7682 9 N :pz 0.0023 0.0378 -0.0474 0.1487 -1.6587 0.0000 -0.7205 10 N :dxx -0.0006 0.0008 0.0012 -0.0305 -0.0046 0.0792 -0.0798 11 N :dyy -0.0006 0.0008 0.0012 -0.0305 -0.0046 -0.0792 -0.0798 12 N :dzz -0.0009 0.0036 -0.0021 -0.0293 -0.0025 -0.0000 -0.0357 13 N :dxx 0.0013 -0.0059 0.0011 -0.0491 0.0098 -0.3532 -0.0838 14 N :dyy 0.0013 -0.0059 0.0011 -0.0491 0.0098 0.3532 -0.0838 15 N :dzz 0.0029 0.0067 -0.0148 -0.0711 -0.0694 0.0000 -0.2757 16 N :dxx 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 0.3469 -1.3434 17 N :dyy 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 -0.3469 -1.3434 18 N :dzz 0.0004 0.0106 -0.0210 -0.5946 -0.0709 -0.0000 -0.9360 19 N :fxxz -0.0003 -0.0001 0.0001 0.0041 -0.0222 -0.0012 -0.0087 20 N :fyyz -0.0003 -0.0001 0.0001 0.0041 -0.0222 0.0012 -0.0087 21 N :fzzz -0.0002 -0.0011 0.0009 0.0038 -0.0181 0.0000 -0.0068 22 N :fxxz -0.0001 0.0001 -0.0015 0.0525 -0.3772 -0.0005 -0.1883 23 N :fyyz -0.0001 0.0001 -0.0015 0.0525 -0.3772 0.0005 -0.1883 24 N :fzzz -0.0003 -0.0033 0.0014 0.0608 -0.3831 0.0000 -0.1968 25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 0.0335 -0.0254 26 N :g500 -0.0003 0.0009 -0.0001 -0.0183 -0.0040 0.0000 -0.0508 27 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 0.0333 -0.0410 28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 -0.0335 -0.0254 29 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 -0.0333 -0.0410 Orbital 8 9 10 11 12 13 1 N :s -0.0994 -0.0529 0.0000 0.2182 0.0000 -0.3541 2 N :s -0.6281 -0.2825 0.0000 0.6762 0.0000 -0.7197 3 N :s 0.7557 0.6128 -0.0000 -2.7935 0.0000 4.4706 4 N :s -1.4633 -2.1906 0.0000 3.7799 -0.0000 -7.5336 5 N :s -0.7428 0.2413 0.0000 2.1642 0.0000 -2.1954 6 N :pz -0.4446 0.4721 -0.0000 -0.2890 -0.0000 -0.0523 7 N :pz -1.4440 2.2732 -0.0000 -0.5034 -0.0000 -0.2332 8 N :pz 6.4329 -8.6756 0.0000 2.6948 0.0000 1.4274 9 N :pz -1.3219 0.2861 -0.0000 -0.5989 -0.0000 -0.3321 10 N :dxx 0.0040 -0.0172 -0.0593 -0.1244 -0.1809 0.1214 11 N :dyy 0.0040 -0.0172 0.0593 -0.1244 0.1809 0.1214 12 N :dzz 0.0738 0.0845 0.0000 -0.0076 0.0000 0.1811 13 N :dxx 0.1547 0.2077 0.3768 0.1925 1.2530 0.5408 14 N :dyy 0.1547 0.2077 -0.3768 0.1925 -1.2530 0.5408 15 N :dzz -0.1649 -0.2380 -0.0000 -1.0565 -0.0000 -0.0659 16 N :dxx 0.1306 -0.1061 -0.1325 -1.1041 -0.2637 0.9951 17 N :dyy 0.1306 -0.1061 0.1325 -1.1041 0.2637 0.9951 18 N :dzz 0.9098 0.8626 -0.0000 -0.3995 0.0000 1.5171 19 N :fxxz -0.0399 0.0508 0.0299 -0.0180 -0.0101 -0.0168 20 N :fyyz -0.0399 0.0508 -0.0299 -0.0180 0.0101 -0.0168 21 N :fzzz -0.0297 0.0529 -0.0000 0.0019 -0.0000 -0.0065 22 N :fxxz -0.6657 1.0321 -0.3101 -0.3198 0.0915 -0.1429 23 N :fyyz -0.6657 1.0321 0.3101 -0.3198 -0.0915 -0.1429 24 N :fzzz -0.7117 1.0388 -0.0000 -0.3082 -0.0000 -0.2235 25 N :g500 0.0005 -0.0075 -0.0277 -0.0467 -0.0874 0.0359 26 N :g500 0.0011 -0.0151 -0.0000 -0.0934 -0.0000 0.0719 27 N :g500 0.0159 0.0253 -0.0293 -0.0552 -0.0804 0.0943 28 N :g500 0.0005 -0.0075 0.0277 -0.0467 0.0874 0.0359 29 N :g500 0.0159 0.0253 0.0293 -0.0552 0.0804 0.0943 30 N :g500 0.0258 0.0278 0.0000 0.0108 0.0000 0.0640 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214 2 N :px -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856 3 N :px -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465 4 N :px 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131 5 N :dxz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467 6 N :dxz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905 7 N :dxz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237 8 N :fxxx 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767 9 N :fxyy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767 10 N :fxzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796 11 N :fxxx 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369 12 N :fxyy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369 13 N :fxzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579 14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248 15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248 16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203 Orbital 8 9 10 11 1 N :px 0.0225 -0.0000 -0.5611 -4.0546 2 N :px 0.2416 0.0000 -0.0123 0.5647 3 N :px -0.7704 0.0000 1.2435 5.2361 4 N :px -0.0033 0.0000 0.0604 0.8199 5 N :dxz 0.2033 0.0000 -0.3662 0.3079 6 N :dxz -1.5375 -0.0000 1.9505 -1.1883 7 N :dxz 0.5116 0.0000 -0.2195 0.0970 8 N :fxxx -0.0028 -0.0022 -0.0417 0.1610 9 N :fxyy -0.0028 0.0067 -0.0417 0.1610 10 N :fxzz 0.0438 -0.0000 0.1794 0.0126 11 N :fxxx 0.2380 -0.0098 -0.1243 -0.5286 12 N :fxyy 0.2380 0.0294 -0.1243 -0.5286 13 N :fxzz -0.2782 -0.0000 -0.2023 -0.4506 14 N :g500 0.0976 -0.1397 -0.0592 0.1187 15 N :g500 0.0976 0.4192 -0.0592 0.1187 16 N :g500 0.0713 0.0000 -0.3713 0.1236 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214 2 N :py -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856 3 N :py -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465 4 N :py 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131 5 N :dyz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467 6 N :dyz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905 7 N :dyz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237 8 N :fxxy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767 9 N :fyyy 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767 10 N :fyzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796 11 N :fxxy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369 12 N :fyyy 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369 13 N :fyzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579 14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248 15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248 16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203 Orbital 8 9 10 11 1 N :py 0.0225 -0.0000 -0.5611 -4.0546 2 N :py 0.2416 -0.0000 -0.0123 0.5647 3 N :py -0.7704 0.0000 1.2435 5.2361 4 N :py -0.0033 -0.0000 0.0604 0.8199 5 N :dyz 0.2033 0.0000 -0.3662 0.3079 6 N :dyz -1.5375 -0.0000 1.9505 -1.1883 7 N :dyz 0.5116 0.0000 -0.2195 0.0970 8 N :fxxy -0.0028 0.0067 -0.0417 0.1610 9 N :fyyy -0.0028 -0.0022 -0.0417 0.1610 10 N :fyzz 0.0438 0.0000 0.1794 0.0126 11 N :fxxy 0.2380 0.0294 -0.1243 -0.5286 12 N :fyyy 0.2380 -0.0098 -0.1243 -0.5286 13 N :fyzz -0.2782 -0.0000 -0.2023 -0.4506 14 N :g500 0.0976 0.4192 -0.0592 0.1187 15 N :g500 0.0976 -0.1397 -0.0592 0.1187 16 N :g500 0.0713 0.0000 -0.3713 0.1236 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1585 0.1186 -0.3618 -0.1391 0.0000 1.4200 2.0275 2 N :dxy -0.7063 -0.7535 2.5061 0.4424 -0.0000 -5.2728 -7.5165 3 N :dxy 0.6937 0.2650 -0.5274 -0.0123 0.0000 0.4297 0.5632 4 N :fxyz -0.0024 -0.0598 -0.0203 -0.0803 -0.0000 -0.6809 0.4731 5 N :fxyz -0.0009 0.6202 0.1829 0.1117 0.0000 0.2648 -0.2156 6 N :g500 0.0670 0.0553 -0.1747 -0.1224 0.2033 0.5342 0.7468 7 N :g500 0.0670 0.0553 -0.1747 -0.1224 -0.2033 0.5342 0.7468 8 N :g500 0.0666 0.0586 -0.1609 0.3729 0.0000 0.5306 0.8170 Orbital 8 1 N :dxy -2.2905 2 N :dxy 13.9096 3 N :dxy -0.7346 5 N :fxyz 0.0258 6 N :g500 -1.5426 7 N :g500 -1.5426 8 N :g500 -1.5531 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0026 0.0369 0.0808 0.0536 -0.0000 -0.1629 2 N :s 0.0055 0.6812 -0.1686 0.4499 -0.1233 0.0000 -0.8609 3 N :s 0.0014 0.0106 -0.0684 -0.7021 -1.0865 -0.0000 0.7434 4 N :s -0.0043 0.0177 -0.6232 -1.2617 -0.9190 0.0000 2.0076 5 N :s -0.0035 -0.0023 -2.7259 7.1104 14.8850 0.0000 -0.0840 6 N :pz -0.0093 0.2489 0.1835 -0.6311 0.4701 -0.0000 -0.7043 7 N :pz 0.0062 -0.0023 0.0237 -0.0547 -0.1059 -0.0000 0.1830 8 N :pz 0.0013 -0.0281 0.3420 0.3196 -0.2182 0.0000 -2.4723 9 N :pz 0.0023 -0.0215 2.5155 -1.3279 -5.4412 -0.0000 -1.5415 10 N :dxx -0.0006 0.0023 -0.0089 -0.0226 -0.0314 0.0810 0.0349 11 N :dyy -0.0006 0.0023 -0.0089 -0.0226 -0.0314 -0.0810 0.0349 12 N :dzz -0.0010 0.0017 -0.0254 -0.0344 0.0002 -0.0000 0.0954 13 N :dxx 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 -0.3630 0.1053 14 N :dyy 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 0.3630 0.1053 15 N :dzz 0.0033 -0.0073 0.0855 -0.0305 -0.1773 -0.0000 -0.2062 16 N :dxx 0.0005 0.0048 -0.0396 -0.6738 -1.1194 0.4876 0.5869 17 N :dyy 0.0005 0.0048 -0.0396 -0.6738 -1.1194 -0.4876 0.5869 18 N :dzz 0.0010 0.0021 -0.5347 -0.8973 -0.2570 -0.0000 2.2441 22 N :fxxz 0.0001 0.0015 0.0109 -0.0139 -0.0236 -0.0015 0.0713 23 N :fyyz 0.0001 0.0015 0.0109 -0.0139 -0.0236 0.0015 0.0713 24 N :fzzz 0.0000 0.0015 0.0751 0.0062 -0.1360 -0.0000 -0.1156 25 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 0.0328 0.0049 26 N :g500 -0.0003 0.0008 0.0000 -0.0138 -0.0258 0.0000 0.0098 27 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 0.0340 0.0388 28 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 -0.0328 0.0049 29 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 -0.0340 0.0388 30 N :g500 -0.0003 0.0006 -0.0153 -0.0125 0.0095 -0.0000 0.0525 Orbital 8 9 10 11 12 1 N :s -0.1782 0.0751 0.0218 0.0000 -0.3999 2 N :s -1.1339 0.3263 0.1052 0.0000 -0.9210 3 N :s 2.7222 1.8066 -1.5801 0.0000 6.2937 4 N :s -2.2229 -7.7260 -0.2136 -0.0000 -9.1619 5 N :s -16.1373 -7.3495 4.4364 -0.0000 -10.1034 6 N :pz 0.2777 -0.6901 -0.0234 -0.0000 0.1586 7 N :pz -0.0527 -2.5954 -4.1749 0.0000 -0.3729 8 N :pz 1.9010 14.9041 16.5915 -0.0000 2.7819 9 N :pz 4.6898 3.3188 -1.2599 0.0000 1.9897 10 N :dxx 0.0746 0.0122 -0.0178 -0.1517 0.1699 11 N :dyy 0.0746 0.0122 -0.0178 0.1517 0.1699 12 N :dzz 0.0126 -0.1375 -0.0201 0.0000 0.1637 13 N :dxx 0.1512 -0.0412 -0.0779 1.1492 0.4394 14 N :dyy 0.1512 -0.0412 -0.0779 -1.1492 0.4394 15 N :dzz 0.4045 0.9920 -0.1108 -0.0000 0.5469 16 N :dxx 2.1804 0.6143 -1.1002 -0.3766 2.2345 17 N :dyy 2.1804 0.6143 -1.1002 0.3766 2.2345 18 N :dzz 0.2972 -2.9299 -1.6945 0.0000 1.3466 19 N :fxxz 0.0005 -0.0444 -0.1069 -0.0021 -0.0178 20 N :fyyz 0.0005 -0.0444 -0.1069 0.0021 -0.0178 21 N :fzzz -0.0078 -0.0489 -0.0709 0.0000 -0.0165 22 N :fxxz -0.0661 -0.9612 -1.4709 0.0142 -0.2555 23 N :fyyz -0.0661 -0.9612 -1.4709 -0.0142 -0.2555 24 N :fzzz 0.1285 -0.4871 -2.0168 0.0000 -0.1668 25 N :g500 0.0303 0.0240 -0.0143 -0.0705 0.0598 26 N :g500 0.0607 0.0479 -0.0287 -0.0000 0.1197 27 N :g500 0.0317 -0.0306 -0.0084 -0.0776 0.1141 28 N :g500 0.0303 0.0240 -0.0143 0.0705 0.0598 29 N :g500 0.0317 -0.0306 -0.0084 0.0776 0.1141 30 N :g500 -0.0134 -0.1174 -0.0023 0.0000 0.0477 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942 2 N :px 0.0749 0.9126 -1.0094 -2.8355 -0.0000 1.1050 -2.6811 3 N :px -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918 4 N :px 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345 5 N :dxz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869 6 N :dxz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650 7 N :dxz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631 8 N :fxxx 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739 9 N :fxyy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739 10 N :fxzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134 11 N :fxxx 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557 12 N :fxyy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557 13 N :fxzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422 14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332 15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332 16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592 Orbital 8 9 10 1 N :px 0.1550 -0.0000 -1.3718 2 N :px 0.5548 -0.0000 0.3889 3 N :px -2.6652 0.0000 0.7429 4 N :px -0.2817 -0.0000 -0.1337 5 N :dxz 0.0675 0.0000 0.9364 6 N :dxz 0.3304 -0.0000 -2.7135 7 N :dxz 1.4044 0.0000 1.2337 8 N :fxxx -0.0076 0.0143 0.0196 9 N :fxyy -0.0076 -0.0428 0.0196 10 N :fxzz 0.0706 0.0000 0.1446 11 N :fxxx 0.3324 0.0062 -0.0436 12 N :fxyy 0.3324 -0.0185 -0.0436 13 N :fxzz -0.7969 -0.0000 -0.6347 14 N :g500 0.0393 -0.1491 0.1195 15 N :g500 0.0393 0.4472 0.1195 16 N :g500 0.0306 0.0000 0.5117 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942 2 N :py 0.0749 0.9126 -1.0094 -2.8355 0.0000 1.1050 -2.6811 3 N :py -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918 4 N :py 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345 5 N :dyz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869 6 N :dyz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650 7 N :dyz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631 8 N :fxxy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739 9 N :fyyy 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739 10 N :fyzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134 11 N :fxxy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557 12 N :fyyy 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557 13 N :fyzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422 14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332 15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332 16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592 Orbital 8 9 10 1 N :py 0.1550 0.0000 -1.3718 2 N :py 0.5548 -0.0000 0.3889 3 N :py -2.6652 0.0000 0.7429 4 N :py -0.2817 -0.0000 -0.1337 5 N :dyz 0.0675 0.0000 0.9364 6 N :dyz 0.3304 -0.0000 -2.7135 7 N :dyz 1.4044 0.0000 1.2337 8 N :fxxy -0.0076 -0.0428 0.0196 9 N :fyyy -0.0076 0.0143 0.0196 10 N :fyzz 0.0706 0.0000 0.1446 11 N :fxxy 0.3324 -0.0185 -0.0436 12 N :fyyy 0.3324 0.0062 -0.0436 13 N :fyzz -0.7969 -0.0000 -0.6347 14 N :g500 0.0393 0.4472 0.1195 15 N :g500 0.0393 -0.1491 0.1195 16 N :g500 0.0306 0.0000 0.5117 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1619 -0.3034 -0.0168 0.0000 -0.7217 0.5582 1.5158 2 N :dxy -0.7261 2.2984 0.0854 -0.0000 2.6386 -1.7765 -4.0206 3 N :dxy 0.9752 -0.7533 -0.3894 0.0000 -0.3428 0.3957 0.4397 4 N :fxyz 0.0023 -0.0043 -0.0859 -0.0000 0.2626 0.8096 -0.1636 5 N :fxyz -0.0030 0.0285 1.0078 0.0000 0.1143 -0.6280 0.2496 6 N :g500 0.0656 -0.1410 -0.0074 0.2049 -0.1905 0.1403 0.3900 7 N :g500 0.0656 -0.1410 -0.0074 -0.2049 -0.1905 0.1403 0.3900 8 N :g500 0.0681 -0.1552 0.0047 0.0000 -0.7341 0.3442 0.1332 Orbital 8 1 N :dxy -3.2179 2 N :dxy 17.3758 3 N :dxy -1.1894 5 N :fxyz -0.0772 6 N :g500 -1.8911 7 N :g500 -1.8911 8 N :g500 -1.7946 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Sat Jan 25 09:22:55 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3842832949881938 Iter. 1: Coupled cluster CC2 energy : -109.3829713024045844 Iter. 2: Coupled cluster CC2 energy : -109.4022422922452193 Iter. 3: Coupled cluster CC2 energy : -109.4073129634900141 Iter. 4: Coupled cluster CC2 energy : -109.4072457851924014 Iter. 5: Coupled cluster CC2 energy : -109.4072544183050155 Iter. 6: Coupled cluster CC2 energy : -109.4072654399139708 Iter. 7: Coupled cluster CC2 energy : -109.4072678836053143 Iter. 8: Coupled cluster CC2 energy : -109.4072683339219765 Iter. 9: Coupled cluster CC2 energy : -109.4072680320588091 Iter. 10: Coupled cluster CC2 energy : -109.4072680501710124 Iter. 11: Coupled cluster CC2 energy : -109.4072680060114209 Iter. 12: Coupled cluster CC2 energy : -109.4072680038902519 CC2 energy converged to within 0.10D-07 is -109.407268003890 Final 2-norm of the CC vector function: 5.54970716D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8138174922 Total MP2 energy: -109.3842832950 Total CC2 energy: -109.4072680039 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5494645483 14.9516909348 2 0.6541727226 17.8009452951 3 0.6603349534 17.9686281238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.857803455542623 @@ 1 2 -108.753095281262205 @@ 1 3 -108.746933050507153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1770 % Double Excitation Contribution : 6.8230 % ||T1||/||T2|| : 3.6955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.949997 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | -0.058924 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.115680 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.115680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193057 Printed all double excitations greater than 0.052242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1326 % Double Excitation Contribution : 4.8674 % ||T1||/||T2|| : 4.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.684982 | | 3 3 | 1 1 | 97 | | 0.684982 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.068725 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.076033 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.068725 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.076033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7717 % Double Excitation Contribution : 6.2283 % ||T1||/||T2|| : 3.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.670698 | | 2 2 | 1 1 | 82 | | 0.478093 | | 3 3 | 1 1 | 97 | | 0.478093 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.053164 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.082401 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.075903 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.053164 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.075903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193672 Printed all double excitations greater than 0.049913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5241795065 14.2636499469 2 0.6324975462 17.2111337405 3 0.6499451578 17.6859074044 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.883088497370139 @@ 1 2 -108.774770457728735 @@ 1 3 -108.757322846087263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6416 % Double Excitation Contribution (+/-): 0.8624 % / 1.4960 % ||T1||/||T2|| : 6.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966961 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042982 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042982 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.034907 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.056227 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.056227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4566 % Double Excitation Contribution (+/-): 0.8275 % / 0.7159 % ||T1||/||T2|| : 7.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.636744 | | 3 3 | 1 1 | 97 | | 0.636744 | | 5 5 | 1 2 | 140 | | 0.325564 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.045036 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | -0.025578 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | -0.025578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.2847 % / 1.2442 % ||T1||/||T2|| : 8.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.696483 | | 3 3 | 1 1 | 97 | | -0.696483 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031534 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.057585 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.031811 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.031811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4658772531 12.6771649301 2 0.5791528842 15.7595516476 3 0.6276538784 17.0793308370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.941390750741903 @@ 2 2 -108.828115119714866 @@ 2 3 -108.779614125455154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3075 % Double Excitation Contribution : 13.6925 % ||T1||/||T2|| : 2.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.906535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.086389 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.106803 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208917 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.169774 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.078398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.185804 Printed all double excitations greater than 0.074007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2686 % Double Excitation Contribution : 3.7314 % ||T1||/||T2|| : 5.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.972065 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070150 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050479 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.046705 | | 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.041810 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.043023 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.040445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5042 % Double Excitation Contribution : 6.4958 % ||T1||/||T2|| : 3.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.943539 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056017 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.064306 | | 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.062877 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.105332 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.103863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193395 Printed all double excitations greater than 0.050974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3887531585 10.5785115578 2 0.5606558376 15.2562214062 3 0.6220711070 16.9274158973 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.018514845427916 @@ 2 2 -108.846612166301796 @@ 2 3 -108.785196896935062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1351 % Double Excitation Contribution (+/-): 0.7317 % / 2.1332 % ||T1||/||T2|| : 5.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.967597 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.039684 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.058108 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.057362 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.075447 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.038810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.3649 % / 0.7839 % ||T1||/||T2|| : 9.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.960602 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4300 % Double Excitation Contribution (+/-): 0.8066 % / 1.7634 % ||T1||/||T2|| : 6.1572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.956241 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038775 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.040953 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.033230 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.052017 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.053036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032062 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4658772531 12.6771649301 2 0.5791528842 15.7595516476 3 0.6276538784 17.0793308370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.941390750741903 @@ 3 2 -108.828115119714866 @@ 3 3 -108.779614125455254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3075 % Double Excitation Contribution : 13.6925 % ||T1||/||T2|| : 2.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.906535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.086389 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169774 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.078398 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.208917 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.185804 Printed all double excitations greater than 0.074007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2686 % Double Excitation Contribution : 3.7314 % ||T1||/||T2|| : 5.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.972065 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050479 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070150 | | 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.041810 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.046705 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.040445 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.043023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5042 % Double Excitation Contribution : 6.4958 % ||T1||/||T2|| : 3.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.943539 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.064306 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056017 | | 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.062877 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.103863 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.105332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193395 Printed all double excitations greater than 0.050974 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3887531585 10.5785115578 2 0.5606558376 15.2562214062 3 0.6220711070 16.9274158973 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.018514845427916 @@ 3 2 -108.846612166301810 @@ 3 3 -108.785196896935162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1351 % Double Excitation Contribution (+/-): 0.7317 % / 2.1332 % ||T1||/||T2|| : 5.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.967597 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.039684 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.075447 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.038810 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.058108 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.057362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.3649 % / 0.7839 % ||T1||/||T2|| : 9.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.960602 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4300 % Double Excitation Contribution (+/-): 0.8066 % / 1.7634 % ||T1||/||T2|| : 6.1572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.956241 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038775 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.040953 | | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.033230 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.053036 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.052017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032062 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6541722732 17.8009330644 2 0.6602163214 17.9653999839 3 0.9616392748 26.1675357772 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.753095730732539 @@ 4 2 -108.747051682468111 @@ 4 3 -108.445628729120074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8806 % Double Excitation Contribution : 6.1194 % ||T1||/||T2|| : 3.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.680457 | | 3 2 | 1 1 | 25 | | 0.680464 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.073996 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.055055 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.062563 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.073997 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.062564 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.055055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4509 % Double Excitation Contribution : 5.5491 % ||T1||/||T2|| : 4.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682630 | | 3 2 | 1 1 | 25 | | -0.682620 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.063342 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.047512 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.050425 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.063341 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.047510 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.063346 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.063346 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.050424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2218 % Double Excitation Contribution : 6.7782 % ||T1||/||T2|| : 3.7085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.962859 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.083133 | | 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.063140 | | 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.063140 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.103564 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.103564 | | 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | -0.065271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052070 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6499451012 17.6859058653 2 0.6601859276 17.9645729246 3 0.9600467342 26.1242005428 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.757322902647630 @@ 4 2 -108.747082076338742 @@ 4 3 -108.447221269727407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4709 % Double Excitation Contribution (+/-): 0.2847 % / 1.2444 % ||T1||/||T2|| : 8.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696484 | | 3 2 | 1 1 | 25 | | 0.696480 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.031675 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.025467 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.025930 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.031683 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.025933 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.025466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2359 % Double Excitation Contribution (+/-): 0.2967 % / 1.4674 % ||T1||/||T2|| : 7.4624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.696186 | | 3 2 | 1 1 | 25 | | 0.696194 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.038189 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.028371 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.038196 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.028368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8125 % Double Excitation Contribution (+/-): 0.7003 % / 1.4872 % ||T1||/||T2|| : 6.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.984186 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.040419 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.040419 | | 8 5 1 1 | 5 12 2 2 | 13 40 | (-) 40051 | 0.030691 | | 4 5 5 1 | 5 11 2 2 | 69 39 | (-) 40035 | 0.030691 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.052026 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.052026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029580 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2833502854 7.7103534833 2 0.4232280431 11.5166208881 3 0.5506017606 14.9826360533 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.123917718444915 @@ 5 2 -108.984039960831367 @@ 5 3 -108.856666243328306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2571 % Double Excitation Contribution : 2.7429 % ||T1||/||T2|| : 5.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.689411 | | 7 3 | 1 1 | 101 | | 0.689411 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.033161 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.033161 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.038479 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.038479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6325 % Double Excitation Contribution : 3.3675 % ||T1||/||T2|| : 5.3569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.316352 | | 5 1 | 2 3 | 58 | | 0.343823 | | 5 1 | 3 3 | 59 | | -0.200379 | | 6 2 | 1 1 | 85 | | 0.587143 | | 7 3 | 1 1 | 101 | | 0.587143 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.037411 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.037411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6126 % Double Excitation Contribution : 6.3874 % ||T1||/||T2|| : 3.8283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.913201 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053332 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051084 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.071593 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105502 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.193507 Printed all double excitations greater than 0.050546 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1758599617 4.7853929841 2 0.2186662476 5.9502112767 3 0.4915622721 13.3760898489 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.231408042223549 @@ 5 2 -109.188601756307776 @@ 5 3 -108.915705731800884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3927 % Double Excitation Contribution (+/-): 0.2057 % / 0.4015 % ||T1||/||T2|| : 12.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.688627 | | 7 3 | 1 1 | 101 | | 0.688627 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005614 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005737 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005073 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003178 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005614 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005737 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005073 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003178 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006068 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007910 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.010855 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006129 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007222 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003400 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012896 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003310 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003400 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003310 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003727 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003140 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003344 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008499 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010855 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010847 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006129 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007434 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007222 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004851 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012896 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.006068 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007910 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007427 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005746 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003293 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003384 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003384 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003668 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008512 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003311 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005224 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008512 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005224 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003958 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003685 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004697 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003958 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006637 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004381 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006700 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003349 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004408 | | 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003449 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003694 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005291 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004099 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008499 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006239 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006699 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003472 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003994 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003961 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008499 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006239 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003668 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008512 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005224 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008512 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003311 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005224 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003685 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004697 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003958 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003958 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008499 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006239 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004381 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006700 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004408 | | 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | -0.003449 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003349 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006699 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003472 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003994 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003961 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006239 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006637 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003694 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005291 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004099 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008499 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008499 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010847 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007434 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004851 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007427 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005746 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003727 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003293 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003140 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.003117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3543 % Double Excitation Contribution (+/-): 0.1572 % / 0.4885 % ||T1||/||T2|| : 12.4045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692036 | | 7 3 | 1 1 | 101 | | -0.692036 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005606 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006027 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005087 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003266 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005606 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006027 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005087 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003266 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006328 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008021 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009419 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012784 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008206 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.005652 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003232 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008839 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006679 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003337 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004347 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003875 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003670 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004104 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013266 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003232 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003337 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004347 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003670 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004104 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010243 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009419 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007387 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012784 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007383 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008206 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.005652 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.013266 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006328 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008021 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008839 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006679 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003875 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003696 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008429 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003480 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005206 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003831 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004649 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003563 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007438 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004375 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006989 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003498 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003263 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004398 | | 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003496 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004066 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003984 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005848 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004476 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003230 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008191 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006118 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003287 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003696 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008429 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003480 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005206 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003831 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004649 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003563 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003287 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003263 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004375 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006989 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004398 | | 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | 0.003496 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004066 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003498 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003230 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006118 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007438 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003984 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005848 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004476 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008191 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004626 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004078 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004074 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004424 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004163 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003229 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004626 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004078 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010243 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007387 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007383 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004074 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004424 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004163 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1874 % Double Excitation Contribution (+/-): 0.6193 % / 1.1934 % ||T1||/||T2|| : 7.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.858650 | | 5 1 | 2 3 | 58 | | -0.405290 | | 5 1 | 3 3 | 59 | | 0.267164 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.036152 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.036152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026927 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2501723854 6.8075368981 2 0.5633359750 15.3291516549 3 0.6988589868 19.0169203973 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.157095618480497 @@ 6 2 -108.843932028893221 @@ 6 3 -108.708409017129824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2313 % Double Excitation Contribution : 5.7687 % ||T1||/||T2|| : 4.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.957083 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.070363 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102463 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.124152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8876 % Double Excitation Contribution : 3.1124 % ||T1||/||T2|| : 5.5794 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 | 49 | | 0.890542 | | 5 2 | 2 1 | 50 | | -0.327460 | | 5 2 | 3 1 | 51 | | 0.245217 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.040199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2942 % Double Excitation Contribution : 4.7058 % ||T1||/||T2|| : 4.5001 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 | 49 | | 0.357241 | | 5 2 | 2 1 | 50 | | 0.863896 | | 5 2 | 3 1 | 51 | | -0.242854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.072502 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.082428 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.046541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043386 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132154640 5.8018879092 2 0.5254094154 14.2971174708 3 0.6802312687 18.5100344054 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.194052539933736 @@ 6 2 -108.881858588461071 @@ 6 3 -108.727036735145859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.4804 % / 1.0688 % ||T1||/||T2|| : 7.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.976579 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025789 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.050209 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.039043 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.038928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1974 % Double Excitation Contribution (+/-): 0.2075 % / 0.5951 % ||T1||/||T2|| : 11.1175 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 | 49 | | 0.828665 | | 5 2 | 2 1 | 50 | | -0.430406 | | 5 2 | 3 1 | 51 | | 0.313901 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004834 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012427 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003995 | | 5 2 1 1 | 28 8 1 3 | 28 38 | (-) 6318 | -0.003628 | | 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.005013 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008850 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006466 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005703 | | 7 2 3 1 | 11 4 1 2 | 111 19 | (-) 3171 | -0.004361 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005254 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007268 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007268 | | 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | 0.003964 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.006311 | | 1 2 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.003687 | | 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | 0.003714 | | 1 2 5 1 | 17 9 1 3 | 133 39 | (-) 6593 | -0.003980 | | 5 1 1 2 | 17 12 3 1 | 73 57 | (-) 9593 | 0.003760 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.006826 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.008181 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.009597 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.007170 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.008529 | | 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003938 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005809 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007826 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.008503 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.008332 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.004960 | | 5 1 1 2 | 7 22 2 1 | 35 67 | (+) 11255 | 0.005023 | | 5 1 1 2 | 7 22 2 1 | 35 67 | (-) 11255 | 0.006250 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005450 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.005561 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.007218 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.005505 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.005209 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.009749 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.008208 | | 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.007659 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006242 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.008449 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.003604 | | 7 1 3 2 | 13 11 1 1 | 113 56 | (-) 9463 | 0.005170 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.005406 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.014199 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.004027 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.005056 | | 1 1 5 2 | 24 22 1 1 | 140 67 | (+) 11360 | -0.003813 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003674 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010283 | | 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | -0.005607 | | 6 1 1 1 | 14 22 1 2 | 14 49 | (-) 24526 | 0.003788 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.015794 | | 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | -0.005889 | | 6 1 1 1 | 6 18 1 3 | 6 72 | (-) 27140 | 0.006205 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.011769 | | 6 1 1 1 | 4 18 2 3 | 20 72 | (-) 27154 | -0.004219 | | 6 1 1 1 | 5 18 2 3 | 21 72 | (-) 27155 | 0.004685 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | -0.005902 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.003727 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.007678 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.003823 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.006959 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.003727 | | 6 1 1 1 | 7 19 3 3 | 39 73 | (+) 27287 | 0.004205 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.005685 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.007057 | | 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.004200 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.003589 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.008634 | | 5 1 2 1 | 16 17 1 3 | 64 71 | (+) 27084 | -0.004674 | | 5 1 2 1 | 16 17 1 3 | 64 71 | (-) 27084 | 0.003756 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | -0.003929 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004520 | | 5 1 2 1 | 19 17 1 3 | 67 71 | (+) 27087 | 0.004915 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | 0.007896 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.003791 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.008453 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (-) 27198 | 0.003716 | | 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | 0.005656 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | -0.004590 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.006387 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.003765 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007940 | | 5 1 2 1 | 8 21 1 3 | 56 75 | (-) 27532 | -0.004176 | | 5 1 2 1 | 10 21 1 3 | 58 75 | (+) 27534 | 0.003973 | | 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | -0.004083 | | 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003976 | | 8 1 3 1 | 7 20 1 3 | 83 74 | (+) 27445 | 0.004555 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | -0.007224 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | 0.006043 | | 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004666 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.008386 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (+) 27112 | 0.003937 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | -0.012137 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.004394 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.008719 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.006392 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003997 | | 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | -0.004703 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004022 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004022 | | 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | -0.003802 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.004356 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004520 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.012220 | | 5 3 3 2 | 14 11 1 1 | 70 35 | (+) 42024 | -0.003999 | | 5 3 3 2 | 15 11 1 1 | 71 35 | (+) 42025 | 0.005684 | | 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003682 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | -0.005683 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004953 | | 8 3 1 1 | 8 10 3 3 | 24 40 | (-) 48890 | -0.003608 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.008878 | | 7 3 2 1 | 14 10 1 3 | 38 40 | (-) 48904 | 0.003690 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004800 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010771 | | 6 3 3 1 | 10 9 1 3 | 50 39 | (+) 48844 | 0.004418 | | 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.004399 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.003991 | | 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.004373 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003633 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.006669 | | 7 1 2 3 | 6 12 1 1 | 30 65 | (+) 50696 | 0.003813 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003789 | | 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.003583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3655 % Double Excitation Contribution (+/-): 0.4882 % / 1.1462 % ||T1||/||T2|| : 7.7577 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 | 49 | | 0.485545 | | 5 2 | 2 1 | 50 | | 0.778040 | | 5 2 | 3 1 | 51 | | -0.214152 | | 6 1 | 2 3 | 34 | | 0.233662 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.031608 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.036350 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.031493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025569 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2501723854 6.8075368981 2 0.5633359750 15.3291516549 3 0.6988589868 19.0169203973 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.157095618480511 @@ 7 2 -108.843932028893235 @@ 7 3 -108.708409017129824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2313 % Double Excitation Contribution : 5.7687 % ||T1||/||T2|| : 4.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.957083 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.070363 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.124152 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8876 % Double Excitation Contribution : 3.1124 % ||T1||/||T2|| : 5.5794 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 | 57 | | 0.890542 | | 5 3 | 2 1 | 58 | | -0.327460 | | 5 3 | 3 1 | 59 | | 0.245217 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.040199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2942 % Double Excitation Contribution : 4.7058 % ||T1||/||T2|| : 4.5001 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 | 57 | | 0.357241 | | 5 3 | 2 1 | 58 | | 0.863896 | | 5 3 | 3 1 | 59 | | -0.242854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.082428 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.072502 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.046541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043386 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132154640 5.8018879092 2 0.5254094154 14.2971174708 3 0.6802312687 18.5100344054 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.194052539933736 @@ 7 2 -108.881858588461071 @@ 7 3 -108.727036735145859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.4804 % / 1.0688 % ||T1||/||T2|| : 7.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.976579 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025789 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.039043 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.038928 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.050209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1974 % Double Excitation Contribution (+/-): 0.2075 % / 0.5951 % ||T1||/||T2|| : 11.1175 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 | 57 | | 0.828665 | | 5 3 | 2 1 | 58 | | -0.430406 | | 5 3 | 3 1 | 59 | | 0.313901 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004834 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012427 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003995 | | 5 3 1 1 | 8 8 2 3 | 36 38 | (-) 6326 | -0.003628 | | 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.005013 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008850 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006466 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005703 | | 7 3 3 1 | 11 4 1 2 | 111 19 | (-) 3171 | -0.004361 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005254 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007268 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007268 | | 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | 0.003964 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.006311 | | 1 3 5 1 | 14 8 2 3 | 157 38 | (-) 6447 | -0.003687 | | 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | 0.003714 | | 1 3 5 1 | 17 9 1 3 | 133 39 | (-) 6593 | -0.003980 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.005505 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.005209 | | 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003938 | | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.008208 | | 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.007659 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006242 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.008449 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.003604 | | 5 1 1 3 | 15 14 2 1 | 43 67 | (-) 11263 | 0.005170 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.005406 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.014199 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.004027 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.005056 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.009749 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.009597 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.008529 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007826 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.008332 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.004960 | | 1 1 5 3 | 5 3 1 1 | 121 56 | (-) 9471 | 0.006250 | | 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.005561 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.007218 | | 1 1 5 3 | 22 14 1 1 | 138 67 | (+) 11358 | -0.003813 | | 1 1 5 3 | 22 14 1 1 | 138 67 | (-) 11358 | 0.003760 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.006826 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004520 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003674 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010283 | | 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | -0.005607 | | 7 1 1 1 | 14 22 1 2 | 14 49 | (-) 32506 | 0.003788 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.008634 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004022 | | 7 2 1 2 | 16 2 2 1 | 32 83 | (+) 36400 | -0.004674 | | 7 2 1 2 | 16 2 2 1 | 32 83 | (-) 36400 | 0.003756 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | -0.003929 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004520 | | 7 2 1 2 | 3 2 3 1 | 35 83 | (+) 36403 | 0.004915 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | 0.007896 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.003791 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.008453 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (-) 36514 | 0.003716 | | 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | 0.005656 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | -0.004590 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.006959 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.003727 | | 7 2 1 2 | 7 4 1 1 | 7 85 | (+) 36603 | 0.004205 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.004356 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.006387 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.003765 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007940 | | 7 2 1 2 | 8 6 2 1 | 24 87 | (-) 36848 | -0.004176 | | 7 2 1 2 | 10 6 2 1 | 26 87 | (+) 36850 | 0.003973 | | 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | -0.004083 | | 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004666 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003682 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003976 | | 8 2 2 2 | 3 5 1 1 | 51 86 | (+) 36761 | 0.004555 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | -0.007224 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | 0.006043 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.006392 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003997 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.008386 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (+) 36428 | 0.003937 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | -0.012137 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.004394 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.008719 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.005685 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | 0.005683 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.007057 | | 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.004200 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004022 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.012220 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.011769 | | 3 2 5 2 | 3 2 1 1 | 87 83 | (+) 36455 | 0.003999 | | 3 2 5 2 | 3 2 1 1 | 87 83 | (-) 36455 | -0.004219 | | 3 2 5 2 | 4 2 1 1 | 88 83 | (+) 36456 | -0.005684 | | 3 2 5 2 | 4 2 1 1 | 88 83 | (-) 36456 | 0.004685 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.015794 | | 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | -0.005889 | | 3 2 5 2 | 4 2 2 1 | 103 83 | (-) 36471 | 0.006205 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | -0.005902 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.003727 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.007678 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.003823 | | 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | -0.004703 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.003589 | | 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | -0.003802 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003789 | | 8 1 1 2 | 8 20 2 1 | 16 65 | (-) 50682 | -0.003608 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.008878 | | 7 1 2 2 | 8 20 1 1 | 32 65 | (+) 50698 | -0.003813 | | 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.004373 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004800 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010771 | | 6 1 3 2 | 2 19 1 1 | 42 64 | (+) 50636 | 0.004418 | | 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.004399 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.003991 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003633 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.006669 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.008181 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.007170 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003938 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004953 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005809 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.008503 | | 4 1 5 2 | 7 18 2 1 | 71 63 | (+) 50593 | -0.005023 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005450 | | 4 1 5 2 | 1 20 1 1 | 57 65 | (-) 50723 | 0.003690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.003583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3655 % Double Excitation Contribution (+/-): 0.4882 % / 1.1462 % ||T1||/||T2|| : 7.7577 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 | 57 | | 0.485545 | | 5 3 | 2 1 | 58 | | 0.778040 | | 5 3 | 3 1 | 59 | | -0.214152 | | 7 1 | 2 3 | 34 | | 0.233662 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.031493 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.036350 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.031608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025569 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576701025 7.0115601575 2 0.2833503229 7.7103545013 3 0.7712041922 20.9855335788 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.149597901427569 @@ 8 2 -109.123917681032751 @@ 8 3 -108.636063811670496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6963 % Double Excitation Contribution : 2.3037 % ||T1||/||T2|| : 6.5121 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 | 41 | | 0.689121 | | 7 2 | 1 1 | 25 | | -0.689120 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.011193 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.012345 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.010130 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.011194 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.012345 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.010130 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006534 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006534 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010355 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008284 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009653 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008306 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008282 | | 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | 0.006118 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006530 | | 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | -0.006118 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006530 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.024609 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.019143 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.016520 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008230 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008791 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020821 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023301 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016744 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008230 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009144 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008480 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006496 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008284 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020820 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023300 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016745 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008230 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009144 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.024610 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.019143 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.016520 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008230 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008791 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008478 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006495 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009652 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008306 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010355 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008284 | | 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006153 | | 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006154 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007571 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017986 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.010761 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017987 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010761 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008031 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009640 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008055 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008056 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008297 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008297 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017755 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017755 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012668 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012668 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006177 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007571 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017987 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010761 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017987 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.010761 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008056 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008029 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009640 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008055 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017756 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008297 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008297 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012668 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012668 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017755 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006177 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008283 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006074 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008230 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010180 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006877 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010883 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006855 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006519 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008479 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006495 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006656 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006489 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010231 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008230 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007090 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008283 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010232 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008230 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006520 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008479 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006074 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008230 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006495 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006655 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006488 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010881 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006856 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007090 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010178 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.006071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2572 % Double Excitation Contribution : 2.7428 % ||T1||/||T2|| : 5.9547 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 | 41 | | 0.689410 | | 7 2 | 1 1 | 25 | | 0.689411 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.038479 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.038479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8833 % Double Excitation Contribution : 5.1167 % ||T1||/||T2|| : 4.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.678287 | | 7 2 | 2 1 | 26 | | 0.678366 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.055169 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.064414 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.064422 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.055160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194816 Printed all double excitations greater than 0.045240 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2186651300 5.9501808661 2 0.2556611128 6.9568927675 3 0.7666152952 20.8606633384 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.188602873877457 @@ 8 2 -109.151606891105089 @@ 8 3 -108.640652708710405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3543 % Double Excitation Contribution (+/-): 0.1572 % / 0.4885 % ||T1||/||T2|| : 12.4045 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 | 41 | | 0.692042 | | 7 2 | 1 1 | 25 | | 0.692030 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005606 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.006027 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005087 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005606 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.006027 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005087 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003842 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003355 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005042 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004207 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003266 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003266 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.010303 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008830 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007525 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003752 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012375 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.010281 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008703 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004646 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010240 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012373 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007386 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010281 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007384 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008703 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004645 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.010305 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008831 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007525 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003752 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005042 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004207 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003841 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003355 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003696 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008429 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005207 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003480 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003831 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004650 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003563 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007437 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.004375 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.006990 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003498 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003263 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.004398 | | 5 4 2 2 | 3 4 1 1 | 51 49 | (+) 17423 | -0.003496 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.004066 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003288 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003984 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005848 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004476 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004425 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003229 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008190 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006118 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003696 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003480 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008429 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005207 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003563 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003830 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004649 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008190 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003264 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.004375 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.006990 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.004398 | | 7 1 1 2 | 3 12 3 1 | 35 57 | (+) 31087 | -0.003496 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.004066 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003499 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003229 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003288 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006118 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007437 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003984 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005848 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004476 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004425 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004626 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004078 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004075 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003616 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005177 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003317 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003232 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004163 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003229 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003875 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003516 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003337 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004626 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004079 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003873 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003516 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003232 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004163 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010241 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007387 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007384 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004075 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003229 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005177 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003317 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003337 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1537 % Double Excitation Contribution (+/-): 0.1909 % / 0.6554 % ||T1||/||T2|| : 10.8241 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 | 41 | | -0.694108 | | 7 2 | 1 1 | 25 | | 0.694118 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.019149 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.019149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5402 % Double Excitation Contribution (+/-): 0.3349 % / 1.1249 % ||T1||/||T2|| : 8.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.687089 | | 7 2 | 2 1 | 26 | | 0.687057 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.028230 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.028231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024164 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.4072680038902519 Iter. 1: Coupled cluster CCSD energy : -109.2917249778819553 Iter. 2: Coupled cluster CCSD energy : -109.3311631742832191 Iter. 3: Coupled cluster CCSD energy : -109.3353624260968218 Iter. 4: Coupled cluster CCSD energy : -109.3385248904953926 Iter. 5: Coupled cluster CCSD energy : -109.3392424311229689 Iter. 6: Coupled cluster CCSD energy : -109.3393882413203215 Iter. 7: Coupled cluster CCSD energy : -109.3394305440618552 Iter. 8: Coupled cluster CCSD energy : -109.3394407536015223 Iter. 9: Coupled cluster CCSD energy : -109.3394407667855290 Iter. 10: Coupled cluster CCSD energy : -109.3394411474318986 Iter. 11: Coupled cluster CCSD energy : -109.3394410921078901 Iter. 12: Coupled cluster CCSD energy : -109.3394412050397051 Iter. 13: Coupled cluster CCSD energy : -109.3394411591066415 Iter. 14: Coupled cluster CCSD energy : -109.3394411914681115 Iter. 15: Coupled cluster CCSD energy : -109.3394411889209152 CCSD energy converged to within 0.10D-07 is -109.339441188921 Final 2-norm of the CC vector function: 4.21103304D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8138174922 Total RSTAR energy: -109.4072680039 Total CCSD energy: -109.3394411889 +--------------------------------------------+ ! 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: 59609 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 0.4396593682 11.9637399904 2 0.5608178861 15.2606309700 3 0.5669903505 15.4285922710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.899781820692581 @@ 1 2 -108.778623302837957 @@ 1 3 -108.772450838414130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0764 % Double Excitation Contribution : 97.9236 % ||T1||/||T2|| : 0.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.034440 | | 2 2 | 1 1 | 82 | | -0.085569 | | 3 3 | 1 1 | 97 | | -0.085569 | | 5 5 | 1 2 | 140 | | 0.034875 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.375710 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.375710 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.028819 Printed all double excitations greater than 0.197913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5348 % Double Excitation Contribution : 7.4652 % ||T1||/||T2|| : 3.5207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942158 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.086418 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.086418 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.061204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192390 Printed all double excitations greater than 0.054645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1883 % Double Excitation Contribution : 54.8117 % ||T1||/||T2|| : 0.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.462049 | | 3 3 | 1 1 | 97 | | 0.462049 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.446006 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.153674 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.446006 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.153674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.134444 Printed all double excitations greater than 0.148070 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.4385507292 11.9335723877 2 0.5349667236 14.5571850561 3 0.6007714382 16.3478224264 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.900890459723840 @@ 1 2 -108.804474465297247 @@ 1 3 -108.738669750749665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6987 % Double Excitation Contribution (+/-): 0.0839 % / 99.2174 % ||T1||/||T2|| : 0.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.054411 | | 3 3 | 1 1 | 97 | | 0.054411 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.960268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.016718 Printed all double excitations greater than 0.199300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3697 % Double Excitation Contribution (+/-): 0.3552 % / 1.2751 % ||T1||/||T2|| : 7.7677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962192 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.026791 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.043308 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.043308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0534 % Double Excitation Contribution (+/-): 1.0129 % / 14.9337 % ||T1||/||T2|| : 2.2959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.639198 | | 3 3 | 1 1 | 97 | | -0.639198 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.359769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.183361 Printed all double excitations greater than 0.079866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.4371060739 11.8942613172 2 0.5544803862 15.0881788260 3 0.5840973229 15.8940966695 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.902335115029715 @@ 2 2 -108.784960802712860 @@ 2 3 -108.755343866017768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3387 % Double Excitation Contribution : 34.6613 % ||T1||/||T2|| : 1.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.789577 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.432984 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.169694 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.259670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.161665 Printed all double excitations greater than 0.117748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1362 % Double Excitation Contribution : 4.8638 % ||T1||/||T2|| : 4.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.965931 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.061829 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.050667 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.046933 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.059452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1106 % Double Excitation Contribution : 68.8894 % ||T1||/||T2|| : 0.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.173579 | | 6 5 | 1 2 | 97 | | 0.516557 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.415656 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.254508 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.596029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.111554 Printed all double excitations greater than 0.165999 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.3788725589 10.3096467670 2 0.4934685876 13.4279633338 3 0.5357783118 14.5792694932 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.960568630014123 @@ 2 2 -108.845972601282838 @@ 2 3 -108.803662877141420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5701 % Double Excitation Contribution (+/-): 0.1627 % / 3.2672 % ||T1||/||T2|| : 5.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.962489 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.038581 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048335 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.106016 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.041603 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.071105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7200 % Double Excitation Contribution (+/-): 12.4049 % / 78.8751 % ||T1||/||T2|| : 0.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.141935 | | 2 1 | 1 3 | 31 | | 0.233248 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.582816 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.335822 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.615084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.059059 Printed all double excitations greater than 0.191081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4409 % Double Excitation Contribution (+/-): 0.3349 % / 1.2242 % ||T1||/||T2|| : 7.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.970215 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.031001 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.038302 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.043037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.4371060739 11.8942613172 2 0.5544803862 15.0881788260 3 0.5840973229 15.8940966695 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.902335115029700 @@ 3 2 -108.784960802712860 @@ 3 3 -108.755343866017768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3387 % Double Excitation Contribution : 34.6613 % ||T1||/||T2|| : 1.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.789577 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169694 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.432984 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.259670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.161665 Printed all double excitations greater than 0.117748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1362 % Double Excitation Contribution : 4.8638 % ||T1||/||T2|| : 4.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.965931 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.061829 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.046933 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.050667 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.059452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1106 % Double Excitation Contribution : 68.8894 % ||T1||/||T2|| : 0.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.173579 | | 7 5 | 1 2 | 97 | | 0.516557 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.415656 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.596029 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.254508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.111554 Printed all double excitations greater than 0.165999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.3788725589 10.3096467670 2 0.4934685876 13.4279633338 3 0.5357783118 14.5792694932 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.960568630014123 @@ 3 2 -108.845972601282838 @@ 3 3 -108.803662877141420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5701 % Double Excitation Contribution (+/-): 0.1627 % / 3.2672 % ||T1||/||T2|| : 5.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.962489 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.038581 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.106016 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.041603 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048335 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.071105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7200 % Double Excitation Contribution (+/-): 12.4049 % / 78.8751 % ||T1||/||T2|| : 0.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.141935 | | 3 1 | 1 3 | 31 | | 0.233248 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.582816 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.335822 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.615084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.059059 Printed all double excitations greater than 0.191081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4409 % Double Excitation Contribution (+/-): 0.3349 % / 1.2242 % ||T1||/||T2|| : 7.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.970215 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038302 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.031001 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.043037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.5005881911 13.6216975989 2 0.5669899066 15.4285801926 3 0.5815545420 15.8249040807 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.838852997822727 @@ 4 2 -108.772451282287889 @@ 4 3 -108.757886646948563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0325 % Double Excitation Contribution : 99.9675 % ||T1||/||T2|| : 0.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | 0.012166 | | 2 3 | 11 1 | 50 | | 0.003660 | | 3 2 | 4 1 | 28 | | -0.012167 | | 3 2 | 11 1 | 35 | | -0.003660 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.485034 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.485030 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.485031 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.485034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.003607 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2853 % Double Excitation Contribution : 68.7147 % ||T1||/||T2|| : 0.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.384455 | | 3 2 | 1 1 | 25 | | 0.384455 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.477438 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.264777 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.477438 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.264777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.111867 Printed all double excitations greater than 0.165789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6730 % Double Excitation Contribution : 99.3270 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.055806 | | 3 2 | 1 1 | 25 | | 0.055806 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.381283 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.567626 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.381284 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.567626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.016407 Printed all double excitations greater than 0.199326 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.4385505758 11.9335682134 2 0.4968666503 13.5204293215 3 0.5880051696 16.0004345885 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.900890613127700 @@ 4 2 -108.842574538653651 @@ 4 3 -108.751436019280490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6987 % Double Excitation Contribution (+/-): 0.0839 % / 99.2175 % ||T1||/||T2|| : 0.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.054409 | | 3 2 | 1 1 | 25 | | -0.054409 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.487765 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472502 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.487765 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.016717 Printed all double excitations greater than 0.199300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8566 % Double Excitation Contribution (+/-): 0.2084 % / 95.9349 % ||T1||/||T2|| : 0.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.132904 | | 3 2 | 1 1 | 25 | | -0.132904 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.497070 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.449144 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.497070 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.449144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.039277 Printed all double excitations greater than 0.196105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0444 % Double Excitation Contribution (+/-): 1.7655 % / 34.1901 % ||T1||/||T2|| : 1.3346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.553191 | | 3 2 | 1 1 | 25 | | 0.553192 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.199520 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.223656 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.287517 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.223656 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.287517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.160056 Printed all double excitations greater than 0.119926 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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 0.2406521209 6.5484773218 2 0.4116097118 11.2004700137 3 0.5669269815 15.4268679115 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.098789068056234 @@ 5 2 -108.927831477071607 @@ 5 3 -108.772514207460191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8069 % Double Excitation Contribution : 4.1931 % ||T1||/||T2|| : 4.7800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.683117 | | 7 3 | 1 1 | 101 | | 0.683117 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.045108 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.045788 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.045788 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.045108 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.046687 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.051583 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.046687 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.051583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0955 % Double Excitation Contribution : 3.9045 % ||T1||/||T2|| : 4.9610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.319664 | | 5 1 | 2 3 | 58 | | 0.380843 | | 5 1 | 3 3 | 59 | | -0.220921 | | 6 2 | 1 1 | 85 | | 0.567659 | | 7 3 | 1 1 | 101 | | 0.567659 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049072 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196057 Printed all double excitations greater than 0.039520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2347 % Double Excitation Contribution : 5.7653 % ||T1||/||T2|| : 4.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.897614 | | 6 2 | 1 1 | 85 | | 0.200647 | | 7 3 | 1 1 | 101 | | 0.200647 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058412 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.058931 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.076037 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.076037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048022 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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 0.1205158976 3.2794043941 2 0.1743600747 4.7445789832 3 0.4829253231 13.1410665125 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.218925291280058 @@ 5 2 -109.165081114234624 @@ 5 3 -108.856515865787287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4030 % Double Excitation Contribution (+/-): 0.1718 % / 0.4252 % ||T1||/||T2|| : 12.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.688132 | | 7 3 | 1 1 | 101 | | 0.688132 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004852 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005468 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004592 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003117 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004852 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005468 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004592 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003117 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003908 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005367 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003360 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003273 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003884 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003149 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007908 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003712 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003273 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003884 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003149 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003712 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003611 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006969 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005367 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009749 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006210 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003360 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004128 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007908 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003908 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006701 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005054 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003104 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003104 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004137 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009960 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004080 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003321 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005818 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009960 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005818 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005409 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003548 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004303 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003106 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003849 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005533 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003626 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003639 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005409 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003561 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003548 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010344 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003468 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.003137 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005994 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003635 | | 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003118 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.006749 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005847 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010223 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006968 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006566 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003132 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003848 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003569 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010223 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006968 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003325 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003755 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004137 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009960 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005818 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009960 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004080 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003321 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005818 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004303 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003106 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003849 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005533 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005409 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003548 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003626 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003639 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005409 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003561 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003548 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010223 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006968 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.003137 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005994 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003635 | | 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | -0.003118 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006566 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003132 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003848 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003569 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006968 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010344 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003468 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006749 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005847 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010223 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003325 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003755 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006969 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009749 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006210 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004128 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006701 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005054 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.0968 % / 0.5835 % ||T1||/||T2|| : 12.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691424 | | 7 3 | 1 1 | 101 | | -0.691424 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004959 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005474 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004609 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004959 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005474 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004609 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003429 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012915 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.014193 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.009727 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006043 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003614 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009597 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006735 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003752 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004842 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003822 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003693 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003878 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007338 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003622 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003614 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003752 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003622 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004842 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003693 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003878 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.012915 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003425 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.014193 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.009727 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006043 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007338 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003429 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009597 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006735 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003822 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004233 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010179 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004142 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003386 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005863 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003673 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004001 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003812 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005382 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003958 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003571 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005052 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003560 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003400 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010746 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003500 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005887 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004883 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007045 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006089 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003303 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010123 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006904 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003434 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003735 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004233 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003673 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010179 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004142 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003386 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005863 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004001 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003812 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005382 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003958 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003571 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005052 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003560 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003400 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003434 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005887 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004883 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003303 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006904 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.010746 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003500 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007045 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006089 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010123 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003735 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004795 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005288 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005677 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004441 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005825 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004169 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004795 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005288 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003425 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005677 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004441 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005825 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4660 % Double Excitation Contribution (+/-): 0.2610 % / 1.2730 % ||T1||/||T2|| : 8.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.801250 | | 5 1 | 2 3 | 58 | | -0.486768 | | 5 1 | 3 3 | 59 | | 0.309221 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033887 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033887 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.025521 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024771 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.2373495461 6.4586096913 2 0.5281044914 14.3704542188 3 0.6689758947 18.2037600991 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.102091642810890 @@ 6 2 -108.811336697508395 @@ 6 3 -108.670465294176680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3827 % Double Excitation Contribution : 5.6173 % ||T1||/||T2|| : 4.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.957259 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.059348 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079027 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130386 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5023 % Double Excitation Contribution : 4.4977 % ||T1||/||T2|| : 4.6080 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 | 49 | | 0.851259 | | 5 2 | 2 1 | 50 | | -0.379702 | | 5 2 | 3 1 | 51 | | 0.270560 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.071057 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.043904 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4135 % Double Excitation Contribution : 6.5865 % ||T1||/||T2|| : 3.7660 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 | 49 | | 0.435468 | | 5 2 | 2 1 | 50 | | 0.819749 | | 5 2 | 3 1 | 51 | | -0.226200 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.060133 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.116577 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.193301 Printed all double excitations greater than 0.051328 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.1936891840 5.2705508034 2 0.4873512118 13.2615010682 3 0.6549464481 17.8219994366 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.145752004912353 @@ 6 2 -108.852089977167864 @@ 6 3 -108.684494740806159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7218 % Double Excitation Contribution (+/-): 0.2208 % / 1.0574 % ||T1||/||T2|| : 8.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.976347 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.022668 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046740 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030803 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.023823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9776 % Double Excitation Contribution (+/-): 0.1566 % / 0.8658 % ||T1||/||T2|| : 9.8392 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 | 49 | | 0.794961 | | 5 2 | 2 1 | 50 | | -0.474259 | | 5 2 | 3 1 | 51 | | 0.334481 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.029224 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.024772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3071 % Double Excitation Contribution (+/-): 0.2408 % / 1.4520 % ||T1||/||T2|| : 7.6204 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 | 49 | | 0.549361 | | 5 2 | 2 1 | 50 | | 0.764602 | | 5 2 | 3 1 | 51 | | -0.206727 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.036410 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.035060 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.033163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026022 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.2373495461 6.4586096913 2 0.5281044914 14.3704542188 3 0.6689758947 18.2037600991 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.102091642810876 @@ 7 2 -108.811336697508395 @@ 7 3 -108.670465294176680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3827 % Double Excitation Contribution : 5.6173 % ||T1||/||T2|| : 4.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.957259 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.059348 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130386 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079027 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5023 % Double Excitation Contribution : 4.4977 % ||T1||/||T2|| : 4.6080 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 | 57 | | 0.851259 | | 5 3 | 2 1 | 58 | | -0.379702 | | 5 3 | 3 1 | 59 | | 0.270560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.071057 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.043904 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.048015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4135 % Double Excitation Contribution : 6.5865 % ||T1||/||T2|| : 3.7660 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 | 57 | | 0.435468 | | 5 3 | 2 1 | 58 | | 0.819749 | | 5 3 | 3 1 | 59 | | -0.226200 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.116577 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.059561 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.060133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.193301 Printed all double excitations greater than 0.051328 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.1936891840 5.2705508034 2 0.4873512118 13.2615010682 3 0.6549464481 17.8219994366 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.145752004912339 @@ 7 2 -108.852089977167864 @@ 7 3 -108.684494740806159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7218 % Double Excitation Contribution (+/-): 0.2208 % / 1.0574 % ||T1||/||T2|| : 8.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.976347 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.022668 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030803 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.023823 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9776 % Double Excitation Contribution (+/-): 0.1566 % / 0.8658 % ||T1||/||T2|| : 9.8392 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 | 57 | | 0.794961 | | 5 3 | 2 1 | 58 | | -0.474259 | | 5 3 | 3 1 | 59 | | 0.334481 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.029224 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.024772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3071 % Double Excitation Contribution (+/-): 0.2408 % / 1.4520 % ||T1||/||T2|| : 7.6204 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 | 57 | | 0.549361 | | 5 3 | 2 1 | 58 | | 0.764602 | | 5 3 | 3 1 | 59 | | -0.206727 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.035060 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.036410 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.033163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026022 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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 0.2198146691 5.9814614167 2 0.2406523045 6.5484823201 3 0.7402037810 20.1419694774 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.119626519788483 @@ 8 2 -109.098788884372624 @@ 8 3 -108.599237407958256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0577 % Double Excitation Contribution : 2.9423 % ||T1||/||T2|| : 5.7434 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 | 41 | | 0.686191 | | 7 2 | 1 1 | 25 | | -0.686191 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.008985 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.010472 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008593 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.008985 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.010472 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008593 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012139 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008032 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009936 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007887 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010698 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.027941 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.016903 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.015659 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010945 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007992 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020994 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022813 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016304 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010945 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008731 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011810 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008401 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010698 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020994 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022813 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016304 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010945 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008731 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.027941 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.016903 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.015659 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010945 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007992 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011810 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008402 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009936 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007887 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012139 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008032 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008445 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020085 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011522 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020085 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011522 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007357 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007885 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010590 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010473 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006979 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010473 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006979 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.010007 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.010007 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020774 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020774 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014026 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014026 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007959 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008445 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020085 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011522 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020085 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011522 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010473 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006979 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007357 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007885 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010590 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010473 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006979 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020774 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.010007 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.010007 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014026 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014026 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020774 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007959 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010698 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.016086 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.014242 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.009933 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010945 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012504 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008581 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014708 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008727 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006954 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011810 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008401 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007216 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007142 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009139 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020152 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.010578 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010945 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007593 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007570 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010698 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009139 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020152 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.010578 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010945 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007593 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006954 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011810 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.016086 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.014242 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.009933 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010945 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008402 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007216 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014708 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008727 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007570 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012504 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008581 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.006861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8070 % Double Excitation Contribution : 4.1930 % ||T1||/||T2|| : 4.7801 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 | 41 | | 0.683115 | | 7 2 | 1 1 | 25 | | 0.683115 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.046687 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.051584 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.046687 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.051584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0461 % Double Excitation Contribution : 9.9539 % ||T1||/||T2|| : 3.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.658724 | | 7 2 | 2 1 | 26 | | 0.658784 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.075134 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.085960 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.085966 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.075128 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.100518 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.078074 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.078069 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.100512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189785 Printed all double excitations greater than 0.063100 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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 0.1743594564 4.7445621587 2 0.2105524150 5.7294226613 3 0.7382077622 20.0876550443 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.165081732522864 @@ 8 2 -109.128888773907221 @@ 8 3 -108.601233426709882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.0968 % / 0.5835 % ||T1||/||T2|| : 12.0826 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 | 41 | | 0.691422 | | 7 2 | 1 1 | 25 | | 0.691422 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004958 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005474 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004610 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004958 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005474 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004610 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005510 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003958 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007622 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007137 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005370 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012635 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008833 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007789 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004032 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012635 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003424 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008833 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007789 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004032 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007622 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007137 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005370 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005510 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003958 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004233 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010179 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005863 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003673 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004142 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003386 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004000 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003813 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005382 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005051 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003400 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003961 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003570 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003561 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010744 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003500 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005887 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.004884 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003434 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.007043 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006088 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004441 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003303 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010123 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006905 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003735 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004233 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003673 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004142 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003386 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010179 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005863 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005051 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003400 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004000 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003813 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005382 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003961 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003570 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003561 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010123 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005887 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.004884 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003303 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003434 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006905 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010744 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003500 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.007043 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.006088 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004441 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003735 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004795 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005288 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.006488 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005782 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004078 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005677 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003722 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006735 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004067 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003615 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005825 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004169 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003623 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003396 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006634 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003751 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004795 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005288 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006634 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003615 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005825 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.006488 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003424 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005782 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004078 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005677 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004169 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003623 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006735 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004067 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003751 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003722 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9228 % Double Excitation Contribution (+/-): 0.1161 % / 0.9611 % ||T1||/||T2|| : 9.5829 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 | 41 | | -0.692450 | | 7 2 | 1 1 | 25 | | 0.692450 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023241 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025840 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023241 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4876 % Double Excitation Contribution (+/-): 0.2442 % / 2.2682 % ||T1||/||T2|| : 6.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.681411 | | 7 2 | 2 1 | 26 | | 0.681399 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.043330 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.043329 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.031949 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.031949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031701 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3394411889209152 Iter. 1: Coupled cluster CC3 energy : -109.3858983380546448 Iter. 2: Coupled cluster CC3 energy : -109.3762517020745975 Iter. 3: Coupled cluster CC3 energy : -109.3778288539623276 Iter. 4: Coupled cluster CC3 energy : -109.3781486184035288 Iter. 5: Coupled cluster CC3 energy : -109.3782973746561282 Iter. 6: Coupled cluster CC3 energy : -109.3783649819785637 Iter. 7: Coupled cluster CC3 energy : -109.3783892526739550 Iter. 8: Coupled cluster CC3 energy : -109.3783927126734881 Iter. 9: Coupled cluster CC3 energy : -109.3783938526859743 Iter. 10: Coupled cluster CC3 energy : -109.3783937800176034 Iter. 11: Coupled cluster CC3 energy : -109.3783941336762524 Iter. 12: Coupled cluster CC3 energy : -109.3783941552265446 Iter. 13: Coupled cluster CC3 energy : -109.3783942048950735 Iter. 14: Coupled cluster CC3 energy : -109.3783942085496932 CC3 energy converged to within 0.10D-07 is -109.378394208550 Final 2-norm of the CC vector function: 7.93836765D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8138174922 Total RSTAR energy: -109.3394411889 Total CC3 energy: -109.3783942085 +--------------------------------------------+ ! 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: 59609 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= 0.566990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3470355703 9.4433182368 2 0.4762164221 12.9585080280 3 0.4917156720 13.3802640729 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.031358638293966 @@ 1 2 -108.902177786482596 @@ 1 3 -108.886678536548629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1412 % Double Excitation Contribution : 98.8588 % ||T1||/||T2|| : 0.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.031480 | | 2 2 | 1 1 | 82 | | -0.062494 | | 2 2 | 2 1 | 83 | | -0.021980 | | 3 3 | 1 1 | 97 | | -0.062494 | | 3 3 | 2 1 | 98 | | -0.021980 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368361 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368361 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.021366 Printed all double excitations greater than 0.198855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4009 % Double Excitation Contribution : 99.5991 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.022759 | | 2 2 | 1 1 | 82 | | 0.036081 | | 2 2 | 2 1 | 83 | | 0.012709 | | 3 3 | 1 1 | 97 | | -0.036081 | | 3 3 | 2 1 | 98 | | -0.012709 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.267554 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.267554 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.583545 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.583545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9098 Printed all single excitations greater than 0.012664 Printed all double excitations greater than 0.199599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5561 % Double Excitation Contribution : 89.4439 % ||T1||/||T2|| : 0.3435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.215464 | | 3 3 | 1 1 | 97 | | 0.215464 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.454048 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.454048 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.252660 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.252660 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.333913 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.333913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.064980 Printed all double excitations greater than 0.189150 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= 0.491716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349444 9.508842 2 0.479434 13.046068 3 0.493987 13.442065 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= 0.493987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349376 9.506992 2 0.479343 13.043574 3 0.493927 13.440427 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.884467572093968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1557 % Double Excitation Contribution : 98.8443 % ||T1||/||T2|| : 0.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.031213 | | 2 2 | 1 1 | 82 | | -0.062963 | | 2 2 | 2 1 | 83 | | -0.022124 | | 3 3 | 1 1 | 97 | | -0.062963 | | 3 3 | 2 1 | 98 | | -0.022124 | | 5 5 | 1 2 | 140 | | 0.021544 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368468 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368468 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.021501 Printed all double excitations greater than 0.198841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3898 % Double Excitation Contribution : 99.6102 % ||T1||/||T2|| : 0.0626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.021927 | | 2 2 | 1 1 | 82 | | 0.035830 | | 3 3 | 1 1 | 97 | | -0.035830 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.255055 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.255055 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.590465 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.590465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.012487 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2819 % Double Excitation Contribution : 88.7181 % ||T1||/||T2|| : 0.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.223118 | | 3 3 | 1 1 | 97 | | 0.223118 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.460775 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.460775 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.247768 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.247768 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.322194 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.322194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.067177 Printed all double excitations greater than 0.188381 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= 0.479343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349827 9.519279 2 0.479941 13.059868 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= 0.479941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349809 9.518795 2 0.479918 13.059235 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.898476136760394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1572 % Double Excitation Contribution : 98.8428 % ||T1||/||T2|| : 0.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.031190 | | 2 2 | 1 1 | 82 | | -0.063008 | | 2 2 | 2 1 | 83 | | -0.022155 | | 3 3 | 1 1 | 97 | | -0.063008 | | 3 3 | 2 1 | 98 | | -0.022155 | | 5 5 | 1 2 | 140 | | 0.021561 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368483 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368483 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.021515 Printed all double excitations greater than 0.198839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3860 % Double Excitation Contribution : 99.6140 % ||T1||/||T2|| : 0.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.021793 | | 2 2 | 1 1 | 82 | | 0.035665 | | 3 3 | 1 1 | 97 | | -0.035665 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.252928 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.252928 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.591684 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.591684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.012426 Printed all double excitations greater than 0.199614 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353668 9.623790 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353562 9.620919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353565 9.620998 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.024829034870606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1813 % Double Excitation Contribution : 98.8187 % ||T1||/||T2|| : 0.1093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.030785 | | 2 2 | 1 1 | 82 | | -0.063771 | | 2 2 | 2 1 | 83 | | -0.022389 | | 3 3 | 1 1 | 97 | | -0.063771 | | 3 3 | 2 1 | 98 | | -0.022389 | | 5 5 | 1 2 | 140 | | 0.022054 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368695 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368695 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.021737 Printed all double excitations greater than 0.198815 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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= 0.600771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3484306623 9.4812806219 2 0.5172500325 14.0750893670 3 0.5186736036 14.1138267083 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.029963546268462 @@ 1 2 -108.861144176047873 @@ 1 3 -108.859720604905576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4164 % Double Excitation Contribution (+/-): 0.0720 % / 99.5116 % ||T1||/||T2|| : 0.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.040891 | | 3 3 | 1 1 | 97 | | 0.040891 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.960877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.012905 Printed all double excitations greater than 0.199583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5518 % Double Excitation Contribution (+/-): 6.0267 % / 74.4215 % ||T1||/||T2|| : 0.4930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.295040 | | 3 3 | 1 1 | 97 | | -0.295040 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.821424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.088435 Printed all double excitations greater than 0.179386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0342 % Double Excitation Contribution (+/-): 70.2882 % / 8.6776 % ||T1||/||T2|| : 0.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.358031 | | 2 2 | 1 1 | 82 | | -0.171300 | | 3 3 | 1 1 | 97 | | -0.171300 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.793916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.091726 Printed all double excitations greater than 0.177725 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 3 5.21953388D-01 4.31481565D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52195339 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.314816D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22058966D-01 4.36419549D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52205897 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.364195D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22126292D-01 3.95958410D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52212629 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.959584D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22132923D-01 3.44885359D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52213292 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.448854D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22081354D-01 3.68100181D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52208135 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.681002D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22064523D-01 3.82735339D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206452 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.827353D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22064198D-01 3.85630735D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206420 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.856307D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22049867D-01 3.84776881D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52204987 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.847769D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22045258D-01 3.86227309D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52204526 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.862273D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22057694D-01 3.78026080D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52205769 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.780261D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22059723D-01 3.78993518D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52205972 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.789935D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066836D-01 3.72387775D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206684 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.723878D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22065859D-01 3.70888043D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206586 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.708880D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066404D-01 3.70883044D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206640 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.708830D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066624D-01 3.70404129D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206662 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.704041D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066509D-01 3.70175163D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206651 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.701752D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066492D-01 3.70151807D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206649 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.701518D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066889D-01 3.70496102D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206689 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.704961D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066896D-01 3.70644918D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206690 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.706449D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066970D-01 3.70575985D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206697 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.705760D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066867D-01 3.70573083D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206687 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.705731D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066907D-01 3.70646032D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206691 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.706460D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066946D-01 3.70644803D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206695 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.706448D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066928D-01 3.70693104D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206693 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.706931D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066940D-01 3.70699706D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206694 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.706997D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066947D-01 3.70701497D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206695 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.707015D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066959D-01 3.70785355D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206696 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.707854D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066941D-01 3.70764760D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206694 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.707648D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066928D-01 3.70756024D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206693 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.707560D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066925D-01 3.70788373D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206692 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.707884D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066948D-01 3.70799981D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206695 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.708000D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22066935D-01 3.70860471D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35103371 2 0.52024311 3 0.52206693 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.708605D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Sat Jan 25 10:58:19 2020 Host name : nazare021.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 6 hours 19 minutes 40 seconds Total wall time used in DALTON: 1 hour 35 minutes 25 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================