************************************************************************ *************** 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) : Thu Jan 23 20:25:35 2020 Host name : nazare091.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.60000000 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 0.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 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: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.823307 0.000000 1.000000 0.000000 IC 2.823307 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179002.48 MHz ( 5.970880 cm-1) @ Nuclear repulsion energy : 40.833333333333 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 2.42 seconds Total CPU time used in HERMIT: 2.61 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 -16.032202 -1.436951 -0.278945 Huckel EHT eigenvalues for symmetry : 2 -0.759266 Huckel EHT eigenvalues for symmetry : 3 -0.759266 Huckel EHT eigenvalues for symmetry : 5 -15.709342 -0.763973 -0.056188 Huckel EHT eigenvalues for symmetry : 6 -0.258134 Huckel EHT eigenvalues for symmetry : 7 -0.258134 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:25:35 2020 Host name : nazare091.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 -Implicit frozen core calculation -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 -105.836624322 6.88D+00 -1.06D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.944354 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.854841521 2.02D+00 -1.02D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890974 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.955155727 2.41D-01 -1.00D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914627 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.960026365 6.87D-02 -4.87D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914344 @ MULPOP N _1 0.00; N _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.960470009 7.05D-03 -4.44D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914542 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -106.960475229 1.22D-03 -5.22D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914572 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -106.960475344 1.02D-04 -1.15D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914565 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -106.960475345 1.19D-05 -9.08D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914566 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -106.960475345 1.19D-06 -1.54D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914566 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 10 -106.960475345 2.66D-07 -1.42D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.960475344645 2.66D-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 -15.68572432 -1.60887868 -0.65798773 0.29837125 0.39240833 0.79231881 1.08250855 1.19023208 1.81459616 2.53644828 2.70993264 3.03954423 3.22395226 3.61191638 5.26483353 6.49882150 6.71259663 7.13755429 8.03503983 8.52797892 9.13449497 10.10486029 10.14932151 2 B3u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570 2.71626670 3.00856054 4.40753789 7.10431240 7.36222708 8.59566002 8.63517889 9.27265413 12.56896885 15.19132004 26.35028504 3 B2u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570 2.71626670 3.00856054 4.40753789 7.10431240 7.36222708 8.59566002 8.63517889 9.27265413 12.56896885 15.19132004 26.35028504 4 B1g 0.79231881 2.53644828 3.22395226 6.71259663 7.13755429 8.52797892 10.10486029 10.77425097 5 B1u -15.50143667 -0.59497180 0.27690636 0.60937766 1.00852243 1.17125084 1.41640384 2.18958395 2.62267895 2.81981140 3.59869856 4.03249876 4.41699384 4.73523517 6.56314634 7.72971808 7.86775712 7.98122975 8.21929427 10.07598032 10.10192951 13.48137571 6 B2g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348 3.21878188 3.85203857 5.90567516 8.23883607 8.57525706 9.03676325 10.83604930 11.12580425 14.61167635 19.34163403 29.66323512 7 B3g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348 3.21878188 3.85203857 5.90567516 8.23883607 8.57525706 9.03676325 10.83604930 11.12580425 14.61167635 19.34163403 29.66323512 8 Au 1.17125084 2.81981140 4.73523517 7.86775712 7.98122975 10.10192951 14.22909251 16.73655439 E(LUMO) : 0.27690636 au (symmetry 5) - E(HOMO) : -0.59497180 au (symmetry 5) ------------------------------------------ gap : 0.87187816 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.598 0.315 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -106.960475344645 @ Nuclear repulsion: 40.833333333333 @ Electronic energy: -147.793808677978 @ Final gradient norm: 0.000000266448 Date and time (Linux) : Thu Jan 23 20:25:36 2020 Host name : nazare091.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 0.7055 -0.0199 0.0006 -0.0817 0.0227 -0.0000 0.0745 2 N :s 0.0346 0.9310 0.0065 -0.1455 -0.0276 -0.0000 0.5746 3 N :s 0.0110 -0.0579 0.0130 0.5668 -0.8875 0.0000 -2.4786 4 N :s -0.0111 -0.2851 0.1829 -0.6080 -1.0544 0.0000 -2.8753 5 N :s -0.0089 -0.2309 0.2619 -2.8900 1.2276 -0.0000 1.9116 6 N :pz -0.0504 -0.6851 0.9526 0.2649 0.1703 0.0000 -0.3483 7 N :pz 0.0186 0.0578 -0.0554 0.0353 0.0099 -0.0000 0.7536 8 N :pz 0.0165 0.3137 -0.2624 -0.3722 -1.1880 0.0000 -6.0358 9 N :pz 0.0125 0.1596 -0.1272 -0.6219 -3.0790 0.0000 -3.1161 10 N :dxx -0.0030 -0.0027 0.0065 0.0293 -0.0123 -0.0885 -0.0408 11 N :dyy -0.0030 -0.0027 0.0065 0.0293 -0.0123 0.0885 -0.0408 12 N :dzz 0.0071 0.0134 -0.0189 0.0014 0.0018 0.0000 0.0099 13 N :dxx 0.0026 -0.0016 -0.0013 0.0703 -0.0339 0.3968 -0.0893 14 N :dyy 0.0026 -0.0016 -0.0013 0.0703 -0.0339 -0.3968 -0.0893 15 N :dzz -0.0323 -0.0131 0.0413 0.2770 -0.0426 -0.0000 0.1721 16 N :dxx -0.0008 0.0001 -0.0070 0.4924 -0.4540 -0.3052 -1.0559 17 N :dyy -0.0008 0.0001 -0.0070 0.4924 -0.4540 0.3052 -1.0559 18 N :dzz -0.0008 -0.0026 -0.0089 0.9021 0.4420 -0.0000 1.9210 19 N :fxxz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 0.0027 0.0057 20 N :fyyz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 -0.0027 0.0057 21 N :fzzz 0.0004 -0.0023 0.0006 -0.0224 -0.0025 0.0000 -0.0159 22 N :fxxz 0.0013 -0.0093 0.0051 -0.0200 0.0326 0.0037 0.3520 23 N :fyyz 0.0013 -0.0093 0.0051 -0.0200 0.0326 -0.0037 0.3520 24 N :fzzz 0.0028 -0.0084 0.0042 -0.0676 -0.0649 -0.0000 0.0463 25 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 -0.0378 -0.0180 26 N :g500 -0.0009 -0.0001 0.0010 0.0170 -0.0147 -0.0000 -0.0359 27 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 -0.0439 -0.0151 28 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 0.0378 -0.0180 29 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 0.0439 -0.0151 30 N :g500 0.0027 0.0023 -0.0050 -0.0017 0.0089 0.0000 0.0174 Orbital 8 9 10 11 12 13 1 N :s 0.1704 -0.1624 0.0000 -0.0670 -0.3429 -0.0000 2 N :s 1.0444 -0.5827 0.0000 0.2151 -0.8701 -0.0000 3 N :s -0.9254 3.6915 -0.0000 3.9938 2.4294 0.0000 4 N :s 5.4002 11.9977 -0.0000 -10.1806 -5.3103 0.0000 5 N :s 2.9707 -0.5883 0.0000 -2.2886 -2.0147 0.0000 6 N :pz 0.5070 -0.2931 -0.0000 -0.4654 0.4257 -0.0000 7 N :pz -1.0349 -6.8438 0.0000 4.4365 -1.4953 -0.0000 8 N :pz 5.4797 33.9756 -0.0000 -14.9911 5.6398 0.0000 9 N :pz 0.7661 2.0677 -0.0000 1.3844 -0.6600 0.0000 10 N :dxx -0.0550 0.0240 0.1904 0.0758 0.1288 -0.0589 11 N :dyy -0.0550 0.0240 -0.1904 0.0758 0.1288 0.0589 12 N :dzz 0.0136 0.2747 -0.0000 -0.1770 0.0975 -0.0000 13 N :dxx -0.1861 -0.0949 -1.2744 0.4014 0.3085 0.5405 14 N :dyy -0.1861 -0.0949 1.2744 0.4014 0.3085 -0.5405 15 N :dzz -0.9836 -2.8473 0.0000 2.4852 0.5982 -0.0000 16 N :dxx -0.8418 0.8107 0.2648 1.0748 0.9016 -0.0951 17 N :dyy -0.8418 0.8107 -0.2648 1.0748 0.9016 0.0951 18 N :dzz -2.7463 -5.8040 0.0000 1.8695 1.1338 -0.0000 19 N :fxxz 0.0104 -0.0624 -0.0047 0.0472 -0.0734 -0.0431 20 N :fyyz 0.0104 -0.0624 0.0047 0.0472 -0.0734 0.0431 21 N :fzzz 0.0700 0.1414 -0.0000 -0.1057 -0.0850 -0.0000 22 N :fxxz -0.3063 -2.6335 0.0906 1.4952 -0.7276 0.4473 23 N :fyyz -0.3063 -2.6335 -0.0906 1.4952 -0.7276 -0.4473 24 N :fzzz -0.0892 -1.8933 0.0000 1.5821 -1.0342 -0.0000 25 N :g500 -0.0191 0.0056 0.0984 0.0475 0.0353 -0.0209 26 N :g500 -0.0381 0.0112 0.0000 0.0950 0.0706 -0.0000 27 N :g500 0.0176 0.1712 0.1144 -0.1033 0.0514 -0.0535 28 N :g500 -0.0191 0.0056 -0.0984 0.0475 0.0353 0.0209 29 N :g500 0.0176 0.1712 -0.1144 -0.1033 0.0514 0.0535 30 N :g500 0.0075 0.0842 0.0000 -0.1054 0.0393 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749 2 N :px -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156 3 N :px -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335 4 N :px -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527 5 N :dxz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415 6 N :dxz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799 7 N :dxz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622 8 N :fxxx -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678 9 N :fxyy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678 10 N :fxzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461 11 N :fxxx 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118 12 N :fxyy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118 13 N :fxzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601 14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112 15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112 16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668 Orbital 8 9 10 11 1 N :px -0.2400 -1.8718 0.0000 2.2960 2 N :px -1.6544 1.5781 -0.0000 0.6971 3 N :px -0.6048 5.3221 -0.0000 -3.0277 4 N :px 0.1548 0.1569 -0.0000 -0.4832 5 N :dxz -0.1173 0.8438 0.0000 -0.0278 6 N :dxz -0.1355 -3.9735 -0.0000 -0.9950 7 N :dxz -1.1085 0.8304 0.0000 0.6434 8 N :fxxx 0.0069 -0.0433 0.0441 -0.1593 9 N :fxyy 0.0069 -0.0433 -0.1322 -0.1593 10 N :fxzz 0.0502 -0.2277 0.0000 0.1262 11 N :fxxx -0.1357 -0.5653 -0.0388 0.4249 12 N :fxyy -0.1357 -0.5653 0.1165 0.4249 13 N :fxzz 1.3411 -1.1924 0.0000 -0.3177 14 N :g500 -0.0696 0.3045 -0.1116 0.0789 15 N :g500 -0.0696 0.3045 0.3348 0.0789 16 N :g500 -0.1939 0.7741 0.0000 0.3361 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749 2 N :py -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156 3 N :py -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335 4 N :py -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527 5 N :dyz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415 6 N :dyz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799 7 N :dyz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622 8 N :fxxy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678 9 N :fyyy -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678 10 N :fyzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461 11 N :fxxy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118 12 N :fyyy 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118 13 N :fyzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601 14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112 15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112 16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668 Orbital 8 9 10 11 1 N :py -0.2400 -1.8718 0.0000 2.2960 2 N :py -1.6544 1.5781 -0.0000 0.6971 3 N :py -0.6048 5.3221 0.0000 -3.0277 4 N :py 0.1548 0.1569 -0.0000 -0.4832 5 N :dyz -0.1173 0.8438 0.0000 -0.0278 6 N :dyz -0.1355 -3.9735 -0.0000 -0.9950 7 N :dyz -1.1085 0.8304 0.0000 0.6434 8 N :fxxy 0.0069 -0.0433 -0.1322 -0.1593 9 N :fyyy 0.0069 -0.0433 0.0441 -0.1593 10 N :fyzz 0.0502 -0.2277 0.0000 0.1262 11 N :fxxy -0.1357 -0.5653 0.1165 0.4249 12 N :fyyy -0.1357 -0.5653 -0.0388 0.4249 13 N :fyzz 1.3411 -1.1924 -0.0000 -0.3177 14 N :g500 -0.0696 0.3045 0.3348 0.0789 15 N :g500 -0.0696 0.3045 -0.1116 0.0789 16 N :g500 -0.1939 0.7741 0.0000 0.3361 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy -0.1769 -0.3808 -0.1179 0.0000 1.9726 0.3773 -1.6485 2 N :dxy 0.7937 2.5487 1.0810 -0.0000 -8.7631 -2.4148 11.0957 3 N :dxy -0.6105 -0.5295 -0.1903 -0.0000 0.6600 0.1681 -0.5445 4 N :fxyz 0.0054 0.0095 -0.0862 0.0000 -0.1828 0.7042 0.0180 5 N :fxyz 0.0074 -0.1812 0.8945 -0.0000 -0.0800 -0.6675 -0.0530 6 N :g500 -0.0755 -0.1968 -0.0419 0.1752 0.8548 0.1620 -1.2669 7 N :g500 -0.0755 -0.1968 -0.0419 -0.1752 0.8548 0.1620 -1.2669 8 N :g500 -0.0878 -0.2289 -0.1069 0.0000 1.1634 0.6607 -1.1862 Orbital 8 1 N :dxy 1.7336 2 N :dxy -5.2027 3 N :dxy 0.3222 4 N :fxyz 0.1691 5 N :fxyz 0.2139 6 N :g500 0.6477 7 N :g500 0.6477 8 N :g500 -0.0139 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7127 -0.0038 0.0437 -0.0171 -0.1024 0.0000 -0.0043 2 N :s 0.0113 0.5396 0.3704 -0.2114 -0.1005 0.0000 0.1606 3 N :s 0.0027 -0.0038 1.4431 -5.4136 -6.5965 0.0000 -7.4258 4 N :s 0.0036 -0.1025 16.9600 -47.8929 -69.5579 0.0000 -45.5188 5 N :s -0.0117 -0.3426 36.7810 105.5318 -9.3269 -0.0000 99.9659 6 N :pz -0.0235 0.3995 0.1796 -0.0893 0.1245 -0.0000 0.3486 7 N :pz 0.0196 0.0064 -1.0563 -5.5024 -0.0176 0.0000 -10.4484 8 N :pz -0.0114 0.0100 -8.8542 37.2483 42.2716 -0.0000 51.8674 9 N :pz 0.0068 0.0893 -8.5941 -17.9153 3.7641 0.0000 -15.9065 10 N :dxx -0.0018 0.0016 -0.0097 0.0369 0.0465 -0.0400 0.0551 11 N :dyy -0.0018 0.0016 -0.0097 0.0369 0.0465 0.0400 0.0551 12 N :dzz 0.0012 0.0015 -0.0321 -0.0527 0.0477 -0.0000 -0.0950 13 N :dxx 0.0002 0.0048 -0.1597 -0.8227 0.0002 -0.0426 -1.5342 14 N :dyy 0.0002 0.0048 -0.1597 -0.8227 0.0002 0.0426 -1.5342 15 N :dzz -0.0102 0.0024 0.8493 -0.0824 -2.2440 0.0000 0.7028 16 N :dxx 0.0018 0.0233 -0.4448 -6.2660 -2.0532 -1.1372 -9.2447 17 N :dyy 0.0018 0.0233 -0.4448 -6.2660 -2.0532 1.1372 -9.2447 18 N :dzz 0.0026 0.0084 0.8173 -8.0999 -6.4251 0.0000 -10.0508 19 N :fxxz -0.0002 0.0006 0.0288 0.0527 -0.0451 0.0207 0.1134 20 N :fyyz -0.0002 0.0006 0.0288 0.0527 -0.0451 -0.0207 0.1134 21 N :fzzz -0.0004 0.0003 -0.0102 -0.0504 0.0014 0.0000 -0.0978 22 N :fxxz 0.0031 0.0046 0.1691 -2.7428 -1.8243 0.3171 -4.5037 23 N :fyyz 0.0031 0.0046 0.1691 -2.7428 -1.8243 -0.3171 -4.5037 24 N :fzzz 0.0030 0.0044 0.0793 -2.6403 -1.5358 0.0000 -4.4459 25 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 -0.0137 0.0741 26 N :g500 -0.0006 0.0004 0.0048 0.0843 0.0312 -0.0000 0.1481 27 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 -0.0500 -0.2368 28 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 0.0137 0.0741 29 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 0.0500 -0.2368 30 N :g500 0.0008 0.0001 -0.0403 -0.1222 0.0387 -0.0000 -0.2369 Orbital 8 9 10 11 12 1 N :s -0.2095 0.0523 0.0000 -0.1406 0.2087 2 N :s -1.2899 0.4064 0.0000 -0.5536 0.2455 3 N :s -8.9908 11.8285 0.0000 12.3781 9.7427 4 N :s -105.7491 45.7563 0.0000 -60.6052 90.6470 5 N :s -20.1471 -80.0636 -0.0000 -1.0233 44.6956 6 N :pz -0.2529 0.4701 0.0000 0.1734 0.7145 7 N :pz 1.8941 17.9582 0.0000 -1.4907 -15.4920 8 N :pz 61.3646 -80.5880 -0.0000 16.5982 -25.2091 9 N :pz 5.1528 11.5259 0.0000 0.1286 -8.0519 10 N :dxx 0.0582 -0.1153 -0.0397 0.0568 -0.0683 11 N :dyy 0.0582 -0.1153 0.0397 0.0568 -0.0683 12 N :dzz 0.1365 0.1810 -0.0000 0.1456 -0.2315 13 N :dxx 0.2970 2.4751 -0.3179 -0.0826 -2.2399 14 N :dyy 0.2970 2.4751 0.3179 -0.0826 -2.2399 15 N :dzz -3.9222 -1.2561 0.0000 1.2052 7.8826 16 N :dxx -1.2090 11.2043 -1.1243 0.5208 -3.8058 17 N :dyy -1.2090 11.2043 1.1243 0.5208 -3.8058 18 N :dzz -6.9410 13.0449 0.0000 -0.3975 0.5505 19 N :fxxz -0.0949 -0.1853 0.0750 0.1105 0.2927 20 N :fyyz -0.0949 -0.1853 -0.0750 0.1105 0.2927 21 N :fzzz 0.0257 0.1721 0.0000 0.0094 -0.1650 22 N :fxxz -2.2051 7.7456 1.0024 1.9945 -1.2655 23 N :fyyz -2.2051 7.7456 -1.0024 1.9945 -1.2655 24 N :fzzz -1.7945 7.6063 0.0000 -0.0796 -2.0060 25 N :g500 0.0136 -0.1283 -0.0172 0.0386 0.0582 26 N :g500 0.0273 -0.2567 -0.0000 0.0773 0.1164 27 N :g500 0.1285 0.3884 -0.1211 -0.0342 -0.4664 28 N :g500 0.0136 -0.1283 0.0172 0.0386 0.0582 29 N :g500 0.1285 0.3884 0.1211 -0.0342 -0.4664 30 N :g500 0.1253 0.3988 -0.0000 0.0934 -0.4577 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738 2 N :px 0.3423 0.5913 -0.0391 -3.7799 -0.0000 -3.1624 -5.7323 3 N :px 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822 4 N :px 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082 5 N :dxz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085 6 N :dxz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654 7 N :dxz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011 8 N :fxxx 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591 9 N :fxyy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591 10 N :fxzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517 11 N :fxxx 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631 12 N :fxyy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631 13 N :fxzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764 14 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138 15 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138 16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445 Orbital 8 9 10 1 N :px 1.4983 -0.0000 -1.1316 2 N :px 8.4949 -0.0000 7.0263 3 N :px -10.9704 0.0000 10.8730 4 N :px 1.1734 0.0000 1.1239 5 N :dxz -0.0250 -0.0000 0.5291 6 N :dxz -6.8341 0.0000 -12.2749 7 N :dxz -1.0357 -0.0000 -2.7094 8 N :fxxx 0.0603 0.0477 -0.0820 9 N :fxyy 0.0603 -0.1430 -0.0820 10 N :fxzz 0.5011 -0.0000 0.7484 11 N :fxxx 1.9031 -0.2008 -0.3345 12 N :fxyy 1.9031 0.6023 -0.3345 13 N :fxzz 3.0869 -0.0000 1.2578 14 N :g500 0.2284 0.2204 1.0770 15 N :g500 0.2284 -0.6613 1.0770 16 N :g500 0.0202 -0.0000 0.2736 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738 2 N :py 0.3423 0.5913 -0.0391 -3.7799 0.0000 -3.1624 -5.7323 3 N :py 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822 4 N :py 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082 5 N :dyz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085 6 N :dyz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654 7 N :dyz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011 8 N :fxxy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591 9 N :fyyy 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591 10 N :fyzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517 11 N :fxxy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631 12 N :fyyy 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631 13 N :fyzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764 14 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138 15 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138 16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445 Orbital 8 9 10 1 N :py 1.4983 -0.0000 -1.1316 2 N :py 8.4949 -0.0000 7.0263 3 N :py -10.9704 0.0000 10.8730 4 N :py 1.1734 -0.0000 1.1239 5 N :dyz -0.0250 -0.0000 0.5291 6 N :dyz -6.8341 0.0000 -12.2749 7 N :dyz -1.0357 -0.0000 -2.7094 8 N :fxxy 0.0603 -0.1430 -0.0820 9 N :fyyy 0.0603 0.0477 -0.0820 10 N :fyzz 0.5011 -0.0000 0.7484 11 N :fxxy 1.9031 0.6023 -0.3345 12 N :fyyy 1.9031 -0.2008 -0.3345 13 N :fyzz 3.0869 -0.0000 1.2578 14 N :g500 0.2284 -0.6613 1.0770 15 N :g500 0.2284 0.2204 1.0770 16 N :g500 0.0202 -0.0000 0.2736 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.0800 0.0794 0.1280 0.1567 0.0000 -0.0717 1.0371 2 N :dxy 0.0852 0.6358 2.2252 3.0265 -0.0000 -1.9433 -12.5351 3 N :dxy 2.2745 2.2486 1.3230 1.2137 -0.0000 0.5862 -0.5920 4 N :fxyz -0.0413 -0.1501 -0.1998 -0.4385 0.0000 -0.4543 2.5008 5 N :fxyz -0.6342 -2.0048 -2.2059 -1.9380 0.0000 -0.9735 2.3993 6 N :g500 0.0274 0.0345 0.0695 -0.1360 0.2547 0.4225 0.9719 7 N :g500 0.0274 0.0345 0.0695 -0.1360 -0.2547 0.4225 0.9719 8 N :g500 0.0999 0.2421 0.2739 0.8122 0.0000 0.6635 -0.2021 Orbital 8 1 N :dxy -4.7971 2 N :dxy 24.1430 3 N :dxy -0.5298 4 N :fxyz 0.1083 5 N :fxyz -1.7965 6 N :g500 -2.3424 7 N :g500 -2.3424 8 N :g500 -2.1249 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Thu Jan 23 20:25:36 2020 Host name : nazare091.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6857 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5014 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -107.2933029516903929 Iter. 1: Coupled cluster CC2 energy : -107.2932886899057792 Iter. 2: Coupled cluster CC2 energy : -107.2942896459861259 Iter. 3: Coupled cluster CC2 energy : -107.2943546723083017 Iter. 4: Coupled cluster CC2 energy : -107.2943329458829709 Iter. 5: Coupled cluster CC2 energy : -107.2943328989906888 Iter. 6: Coupled cluster CC2 energy : -107.2943336410578183 Iter. 7: Coupled cluster CC2 energy : -107.2943336538760377 Iter. 8: Coupled cluster CC2 energy : -107.2943336417831404 Iter. 9: Coupled cluster CC2 energy : -107.2943336423664533 CC2 energy converged to within 0.10D-07 is -107.294333642366 Final 2-norm of the CC vector function: 1.45560753D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9604753446 Total MP2 energy: -107.2933029517 Total CC2 energy: -107.2943336424 +--------------------------------------------+ ! 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: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084093558 16.5556607364 2 0.6352111013 17.2849733309 3 0.7265148104 19.7694736395 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.685924286610174 @@ 1 2 -106.659122541105248 @@ 1 3 -106.567818831984823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7461 % Double Excitation Contribution : 3.2539 % ||T1||/||T2|| : 5.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.957544 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.060939 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.058215 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046361 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046361 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.042103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196719 Printed all double excitations greater than 0.036077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2094 % Double Excitation Contribution : 3.7906 % ||T1||/||T2|| : 5.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.958970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.065976 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.056638 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.046415 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.046415 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.044028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7181 % Double Excitation Contribution : 4.2819 % ||T1||/||T2|| : 4.7280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.944061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.080765 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.055116 | | 1 5 5 1 | 2 1 1 2 | 90 29 | 18489 | 0.043123 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.047627 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.047627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041385 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5462050590 14.8629957190 2 0.6159963237 16.7621126358 3 0.7138681525 19.4253405741 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.748128583325823 @@ 1 2 -106.678337318677364 @@ 1 3 -106.580465489821847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.2003 % / 0.4230 % ||T1||/||T2|| : 12.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.628747 | | 5 5 | 1 1 | 85 | | 0.744841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.003503 | | 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | -0.003896 | | 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | 0.003615 | | 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003948 | | 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | 0.003414 | | 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | -0.005063 | | 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003164 | | 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.011227 | | 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004830 | | 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | 0.003497 | | 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003697 | | 2 1 2 1 | 2 1 1 1 | 56 1 | (-) 1541 | 0.003283 | | 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.010789 | | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.009629 | | 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | -0.006242 | | 2 1 2 1 | 2 1 1 2 | 56 28 | (-) 1568 | -0.004903 | | 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | -0.006418 | | 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | -0.006819 | | 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003503 | | 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.003827 | | 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.003697 | | 3 1 3 1 | 2 1 1 1 | 71 1 | (-) 2486 | 0.003283 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.010789 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.009629 | | 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | -0.006242 | | 3 1 3 1 | 2 1 1 2 | 71 28 | (-) 2513 | -0.004903 | | 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | -0.006418 | | 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | -0.006819 | | 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003503 | | 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.003827 | | 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003427 | | 5 1 5 1 | 1 1 1 1 | 85 1 | (-) 3571 | -0.003733 | | 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.003593 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.015182 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.008374 | | 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | -0.003612 | | 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | -0.007151 | | 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.003959 | | 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.009009 | | 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | 0.007183 | | 5 1 5 1 | 6 1 1 2 | 90 28 | (-) 4033 | -0.003254 | | 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005073 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.007387 | | 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.006932 | | 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | -0.012092 | | 5 1 5 1 | 1 6 1 2 | 85 33 | (+) 3603 | -0.003466 | | 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | -0.010491 | | 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | 0.009232 | | 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | -0.005689 | | 5 2 5 2 | 1 2 1 1 | 85 56 | (-) 3626 | 0.003493 | | 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | -0.004564 | | 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | 0.005650 | | 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | -0.010491 | | 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | 0.009232 | | 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | -0.005689 | | 5 3 5 3 | 1 2 1 1 | 85 71 | (-) 3641 | 0.003493 | | 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | -0.004564 | | 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | 0.005650 | | 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.009198 | | 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | 0.011001 | | 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | 0.007436 | | 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | 0.005077 | | 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | 0.004370 | | 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | -0.004650 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.004535 | | 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.005365 | | 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.004854 | | 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | 0.003904 | | 6 6 5 5 | 2 1 1 1 | 67 66 | (-) 8605 | -0.004050 | | 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | 0.004370 | | 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | -0.004650 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.004535 | | 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.005365 | | 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.004854 | | 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | 0.003904 | | 7 7 5 5 | 2 1 1 1 | 67 66 | (-) 11926 | -0.004050 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.005404 | | 5 5 1 1 | 3 1 2 2 | 31 29 | (-) 14949 | 0.003702 | | 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | 0.006573 | | 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | 0.005811 | | 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | -0.005084 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.004592 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.008125 | | 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | -0.008478 | | 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | -0.013067 | | 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.005329 | | 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.006536 | | 6 5 2 1 | 4 1 1 2 | 60 29 | (+) 16254 | -0.003207 | | 6 5 2 1 | 4 1 1 2 | 60 29 | (-) 16254 | -0.003774 | | 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | -0.005084 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.004592 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.008125 | | 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | -0.008478 | | 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | -0.013067 | | 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.005329 | | 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.006536 | | 7 5 3 1 | 4 1 1 2 | 76 29 | (+) 17334 | -0.003207 | | 7 5 3 1 | 4 1 1 2 | 76 29 | (-) 17334 | -0.003774 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.006371 | | 1 5 5 1 | 2 1 1 2 | 90 29 | (-) 18489 | -0.005066 | | 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.005119 | | 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | 0.007768 | | 1 5 5 1 | 8 1 1 2 | 96 29 | (-) 19044 | 0.004592 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.003860 | | 1 5 5 1 | 1 3 1 2 | 89 31 | (-) 18402 | -0.003624 | | 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | -0.005529 | | 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.004998 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.005540 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.009442 | | 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | 0.004889 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.005540 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.009442 | | 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | 0.004889 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.003272 | | 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | 0.003491 | | 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007003 | | 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | 0.003862 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.004070 | | 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | 0.005419 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.004070 | | 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | 0.005419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.4034 % / 0.9917 % ||T1||/||T2|| : 8.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.741562 | | 1 1 | 2 2 | 29 | | -0.254664 | | 5 5 | 1 1 | 85 | | -0.599740 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.038279 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.023810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6488 % Double Excitation Contribution (+/-): 0.3737 % / 0.9775 % ||T1||/||T2|| : 8.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.943689 | | 5 5 | 1 1 | 85 | | -0.222296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.030545 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.029689 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.023695 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.023695 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.023803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023248 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6110687808 16.6280273742 2 0.6225907775 16.9415568511 3 0.9083873272 24.7184765724 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.683264861525188 @@ 2 2 -106.671742864904630 @@ 2 3 -106.385946315147322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3856 % Double Excitation Contribution : 3.6144 % ||T1||/||T2|| : 5.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.640773 | | 6 5 | 1 1 | 66 | | 0.734249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.054658 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4497 % Double Excitation Contribution : 3.5503 % ||T1||/||T2|| : 5.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.712262 | | 6 5 | 1 1 | 66 | | -0.650146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.061256 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.037856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5279 % Double Excitation Contribution : 3.4721 % ||T1||/||T2|| : 5.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.954986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.055479 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045525 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.049018 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.061527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037267 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5443648691 14.8129216043 2 0.6119062982 16.6508173797 3 0.8810291112 23.9740216450 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.749968773237356 @@ 2 2 -106.682427344206531 @@ 2 3 -106.413304531165906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.1713 % / 0.5325 % ||T1||/||T2|| : 11.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.256541 | | 6 5 | 1 1 | 66 | | 0.902842 | | 6 5 | 2 1 | 67 | | -0.321627 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.019231 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.019427 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.017971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7664 % Double Excitation Contribution (+/-): 0.3365 % / 0.8971 % ||T1||/||T2|| : 8.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.950279 | | 6 5 | 1 1 | 66 | | -0.225149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027738 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.024690 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.023269 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.023211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9946 % Double Excitation Contribution (+/-): 0.2751 % / 0.7303 % ||T1||/||T2|| : 9.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.480781 | | 6 5 | 1 1 | 66 | | 0.302455 | | 6 5 | 2 1 | 67 | | 0.795770 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6110687808 16.6280273742 2 0.6225907775 16.9415568511 3 0.9083873272 24.7184765724 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.683264861525046 @@ 3 2 -106.671742864904473 @@ 3 3 -106.385946315147294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3856 % Double Excitation Contribution : 3.6144 % ||T1||/||T2|| : 5.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.640773 | | 7 5 | 1 1 | 66 | | 0.734249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.054658 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4497 % Double Excitation Contribution : 3.5503 % ||T1||/||T2|| : 5.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.712262 | | 7 5 | 1 1 | 66 | | -0.650146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.061256 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.037856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5279 % Double Excitation Contribution : 3.4721 % ||T1||/||T2|| : 5.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.954986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045525 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.055479 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.049018 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.061527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037267 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5443648691 14.8129216043 2 0.6119062982 16.6508173797 3 0.8810291112 23.9740216450 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.749968773237342 @@ 3 2 -106.682427344206289 @@ 3 3 -106.413304531165849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.1713 % / 0.5325 % ||T1||/||T2|| : 11.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.256541 | | 7 5 | 1 1 | 66 | | 0.902842 | | 7 5 | 2 1 | 67 | | -0.321627 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.019231 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.017971 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.019427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7664 % Double Excitation Contribution (+/-): 0.3365 % / 0.8971 % ||T1||/||T2|| : 8.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.950279 | | 7 5 | 1 1 | 66 | | -0.225149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027738 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.024690 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.023211 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.023269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9946 % Double Excitation Contribution (+/-): 0.2751 % / 0.7303 % ||T1||/||T2|| : 9.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.480781 | | 7 5 | 1 1 | 66 | | 0.302455 | | 7 5 | 2 1 | 67 | | 0.795770 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020053 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9132580386 24.8510153719 2 0.9179216121 24.9779176617 3 1.0075208148 27.4160359901 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.381075603741664 @@ 4 2 -106.376412030258194 @@ 4 3 -106.286812827601423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5694 % Double Excitation Contribution : 3.4306 % ||T1||/||T2|| : 5.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.689217 | | 3 2 | 1 1 | 17 | | 0.689217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.041038 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038023 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.045506 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038023 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.045506 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.041038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6087 % Double Excitation Contribution : 3.3913 % ||T1||/||T2|| : 5.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.691175 | | 3 2 | 1 1 | 17 | | 0.691175 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.045625 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.036994 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.045625 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.036994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution : 3.4876 % ||T1||/||T2|| : 5.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.975729 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.056061 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.040142 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.043880 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.043880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9047224350 24.6187497832 2 0.9189612310 25.0062071311 3 0.9942009735 27.0535846717 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.389611207329565 @@ 4 2 -106.375372411354860 @@ 4 3 -106.300132668871683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8702 % Double Excitation Contribution (+/-): 0.3534 % / 0.7764 % ||T1||/||T2|| : 9.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.690902 | | 3 2 | 1 1 | 17 | | 0.690902 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022356 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.3720 % / 0.8537 % ||T1||/||T2|| : 8.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.698964 | | 3 2 | 1 1 | 17 | | 0.698964 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023094 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9890 % Double Excitation Contribution (+/-): 0.2507 % / 0.7603 % ||T1||/||T2|| : 9.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.979226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.023122 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.021737 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.021737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020110 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5824445833 15.8491233369 2 0.6257308369 17.0270022139 3 0.6967480299 18.9594783381 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.711889059076100 @@ 5 2 -106.668602805504335 @@ 5 3 -106.597585612503025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5990 % Double Excitation Contribution : 3.4010 % ||T1||/||T2|| : 5.3295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.927037 | | 5 1 | 1 2 | 29 | | 0.295121 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.044932 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.040013 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.040013 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.053416 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7502 % Double Excitation Contribution : 4.2498 % ||T1||/||T2|| : 4.7466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.269135 | | 1 5 | 2 1 | 90 | | 0.372159 | | 5 1 | 1 2 | 29 | | 0.857906 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.080509 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.059628 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.043473 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.043473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2651 % Double Excitation Contribution : 3.7349 % ||T1||/||T2|| : 5.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.905179 | | 5 1 | 1 2 | 29 | | -0.334168 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.045586 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.045586 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.072368 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.045223 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.053397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038652 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386143587 14.6564422557 2 0.6204051731 16.8820835315 3 0.6878491434 18.7173273207 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.755719283663055 @@ 5 2 -106.673928469251621 @@ 5 3 -106.606484498923606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3795 % Double Excitation Contribution (+/-): 0.1679 % / 0.4527 % ||T1||/||T2|| : 12.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.880307 | | 5 1 | 1 2 | 29 | | 0.433034 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.016823 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.016823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7108 % Double Excitation Contribution (+/-): 0.3448 % / 0.9445 % ||T1||/||T2|| : 8.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.409700 | | 1 5 | 2 1 | 90 | | 0.443234 | | 5 1 | 1 2 | 29 | | 0.780286 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.033962 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.027801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7761 % Double Excitation Contribution (+/-): 0.3270 % / 0.8969 % ||T1||/||T2|| : 8.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.882506 | | 5 1 | 1 2 | 29 | | -0.400960 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.022219 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.022219 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.032746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5755748463 15.6621882833 2 0.6284306002 17.1004665105 3 0.9381818920 25.5292279214 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.718758796103501 @@ 6 2 -106.665903042196163 @@ 6 3 -106.356151750389500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6978 % Double Excitation Contribution : 3.3022 % ||T1||/||T2|| : 5.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.926499 | | 6 1 | 1 2 | 17 | | 0.314741 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.041637 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.041769 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.052541 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.059365 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.045876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3868 % Double Excitation Contribution : 3.6132 % ||T1||/||T2|| : 5.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.317110 | | 6 1 | 1 2 | 17 | | 0.891984 | | 6 1 | 2 2 | 18 | | -0.244715 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.041936 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.047148 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.044819 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.038251 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.059008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9799 % Double Excitation Contribution : 4.0201 % ||T1||/||T2|| : 4.8862 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 | 33 | | 0.898076 | | 6 1 | 2 2 | 18 | | 0.346204 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045943 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.066332 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042204 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.063606 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040101 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5636573594 15.3378969685 2 0.5991166905 16.3027944523 3 0.9133805005 24.8543477303 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.730676282999113 @@ 6 2 -106.695216951849488 @@ 6 3 -106.380953141818523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1906 % Double Excitation Contribution (+/-): 0.1996 % / 0.6098 % ||T1||/||T2|| : 11.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.756145 | | 6 1 | 1 2 | 17 | | 0.609582 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.021499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.2755 % / 0.7853 % ||T1||/||T2|| : 9.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.631601 | | 6 1 | 1 2 | 17 | | 0.702575 | | 6 1 | 2 2 | 18 | | -0.295361 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.021955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7905 % Double Excitation Contribution (+/-): 0.3358 % / 0.8737 % ||T1||/||T2|| : 9.0376 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 | 33 | | -0.398215 | | 6 1 | 1 2 | 17 | | 0.313038 | | 6 1 | 2 2 | 18 | | 0.835455 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.024991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021995 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5755748463 15.6621882833 2 0.6284306002 17.1004665105 3 0.9381818920 25.5292279214 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.718758796103245 @@ 7 2 -106.665903042196135 @@ 7 3 -106.356151750389273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6978 % Double Excitation Contribution : 3.3022 % ||T1||/||T2|| : 5.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.926499 | | 7 1 | 1 2 | 17 | | 0.314741 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.041769 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.052541 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.041637 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.059365 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.045876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3868 % Double Excitation Contribution : 3.6132 % ||T1||/||T2|| : 5.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.317110 | | 7 1 | 1 2 | 17 | | 0.891984 | | 7 1 | 2 2 | 18 | | -0.244715 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.041936 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.044819 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.047148 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.038251 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9799 % Double Excitation Contribution : 4.0201 % ||T1||/||T2|| : 4.8862 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 | 41 | | 0.898076 | | 7 1 | 2 2 | 18 | | 0.346204 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.063606 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042204 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045943 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052561 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.066332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040101 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5636573594 15.3378969685 2 0.5991166905 16.3027944523 3 0.9133805005 24.8543477303 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.730676282998957 @@ 7 2 -106.695216951849375 @@ 7 3 -106.380953141818395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1906 % Double Excitation Contribution (+/-): 0.1996 % / 0.6098 % ||T1||/||T2|| : 11.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.756145 | | 7 1 | 1 2 | 17 | | 0.609582 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.021499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.2755 % / 0.7853 % ||T1||/||T2|| : 9.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.631601 | | 7 1 | 1 2 | 17 | | 0.702575 | | 7 1 | 2 2 | 18 | | -0.295361 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.021955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7905 % Double Excitation Contribution (+/-): 0.3358 % / 0.8737 % ||T1||/||T2|| : 9.0376 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 | 41 | | -0.398215 | | 7 1 | 1 2 | 17 | | 0.313038 | | 7 1 | 2 2 | 18 | | 0.835455 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.024991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9075112144 24.6946363309 2 0.9090325107 24.7360329079 3 0.9728024009 26.4712998903 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.386822427930682 @@ 8 2 -106.385301131669010 @@ 8 3 -106.321531241500125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1880 % Double Excitation Contribution : 2.8120 % ||T1||/||T2|| : 5.8790 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 | 33 | | -0.655901 | | 6 3 | 2 1 | 34 | | 0.231413 | | 7 2 | 1 1 | 17 | | 0.655901 | | 7 2 | 2 1 | 18 | | -0.231413 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.034457 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.034457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9448 % Double Excitation Contribution : 3.0552 % ||T1||/||T2|| : 5.6330 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 | 33 | | 0.660390 | | 6 3 | 2 1 | 34 | | -0.216434 | | 7 2 | 1 1 | 17 | | 0.660390 | | 7 2 | 2 1 | 18 | | -0.216434 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.035193 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.035193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1395 % Double Excitation Contribution : 2.8605 % ||T1||/||T2|| : 5.8274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.982721 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.043015 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.043015 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.042614 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.042605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033826 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8818731465 23.9969890133 2 0.9081068277 24.7108437911 3 0.9648141905 26.2539296279 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.412460495885654 @@ 8 2 -106.386226814708493 @@ 8 3 -106.329519451905355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1659 % Double Excitation Contribution (+/-): 0.2514 % / 0.5826 % ||T1||/||T2|| : 10.9039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.239207 | | 6 3 | 1 1 | 33 | | 0.625826 | | 6 3 | 2 1 | 34 | | -0.263783 | | 7 2 | 1 1 | 17 | | 0.625826 | | 7 2 | 2 1 | 18 | | -0.263783 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (+) 3087 | 0.004131 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.005169 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (+) 3951 | 0.004131 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.005169 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.003696 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010049 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.005095 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008192 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.004314 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.005956 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006260 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003718 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005025 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005779 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.005257 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004170 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007259 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010409 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009092 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004858 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004213 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003718 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005025 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005779 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.005257 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005956 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006260 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004170 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007259 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004213 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009092 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004858 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010409 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004306 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | 0.004039 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005903 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.005095 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007607 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004219 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012750 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008286 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007325 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.013351 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.015589 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005913 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007656 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.006942 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.008494 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007628 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008263 | | 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | 0.004040 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.013289 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005947 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.010380 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004483 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006192 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.006016 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014525 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.009384 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.004306 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | 0.004039 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005903 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.005095 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008192 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007325 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004314 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.004040 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014525 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.009384 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007607 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.013351 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.015589 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005913 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007656 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.006942 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.008494 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007628 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008263 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004219 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.013289 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005947 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.010380 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004483 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006192 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006016 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010049 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012750 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.005095 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008286 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.004680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9512 % Double Excitation Contribution (+/-): 0.3089 % / 0.7399 % ||T1||/||T2|| : 9.7131 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 | 33 | | 0.661836 | | 6 3 | 2 1 | 34 | | -0.233400 | | 7 2 | 1 1 | 17 | | -0.661836 | | 7 2 | 2 1 | 18 | | 0.233400 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010989 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005490 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.009382 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004858 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.005485 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006237 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.008206 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005485 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006237 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.012134 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008458 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008700 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.007945 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.006630 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008798 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.006630 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004719 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.011285 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.009774 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005095 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008206 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005485 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.006237 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.012134 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008458 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.005485 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.006237 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.007945 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.008798 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004719 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009774 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005095 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.011285 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004712 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.004398 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.006426 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.005530 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.008283 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004523 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014503 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009625 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007844 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.014756 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.017393 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006392 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008382 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.007445 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.009193 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.008391 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.009112 | | 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | -0.004406 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.014793 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006729 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.011340 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.004841 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.006730 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006470 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015891 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.010178 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.004712 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | 0.004398 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.006426 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.005530 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.009382 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007844 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004858 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.004406 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015891 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010178 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.008283 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.014756 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.017393 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006392 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008382 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007445 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009193 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008391 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009112 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004523 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014793 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006729 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011340 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004841 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006730 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006470 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010989 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014503 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.005490 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.009625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.004096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1820 % Double Excitation Contribution (+/-): 0.1864 % / 0.6315 % ||T1||/||T2|| : 11.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.961811 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.020701 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.020701 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.020498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -107.2943336423664533 Iter. 1: Coupled cluster CCSD energy : -107.2994017413908097 Iter. 2: Coupled cluster CCSD energy : -107.3031447568403962 Iter. 3: Coupled cluster CCSD energy : -107.3031153769197914 Iter. 4: Coupled cluster CCSD energy : -107.3031024667743765 Iter. 5: Coupled cluster CCSD energy : -107.3031107009501426 Iter. 6: Coupled cluster CCSD energy : -107.3031108406526357 Iter. 7: Coupled cluster CCSD energy : -107.3031108151949553 Iter. 8: Coupled cluster CCSD energy : -107.3031108542472651 Iter. 9: Coupled cluster CCSD energy : -107.3031108474556419 CCSD energy converged to within 0.10D-07 is -107.303110847456 Final 2-norm of the CC vector function: 3.99406618D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9604753446 Total RSTAR energy: -107.2943336424 Total CCSD energy: -107.3031108475 +--------------------------------------------+ ! 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: 29805 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 0.6096958796 16.5906688313 2 0.6368329012 17.3291047519 3 0.7293712552 19.8472014557 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.693414967845470 @@ 1 2 -106.666277946264373 @@ 1 3 -106.573739592302488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1691 % Double Excitation Contribution : 3.8309 % ||T1||/||T2|| : 5.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.956757 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070680 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.061609 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046929 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046929 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.044352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6913 % Double Excitation Contribution : 4.3087 % ||T1||/||T2|| : 4.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.957380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067352 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058743 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.050078 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.050078 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.045489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3459 % Double Excitation Contribution : 4.6541 % ||T1||/||T2|| : 4.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.936426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.083600 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.047394 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054820 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.050552 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.050552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043147 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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 0.5453567288 14.8399114778 2 0.6187403067 16.8367802125 3 0.7159964544 19.4832546149 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.757754118694862 @@ 1 2 -106.684370540730370 @@ 1 3 -106.587114393008932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2680 % Double Excitation Contribution (+/-): 0.2107 % / 0.5213 % ||T1||/||T2|| : 11.6454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.633718 | | 5 5 | 1 1 | 85 | | 0.739027 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.021445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5593 % Double Excitation Contribution (+/-): 0.3387 % / 1.1020 % ||T1||/||T2|| : 8.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.734549 | | 1 1 | 2 2 | 29 | | -0.277932 | | 5 5 | 1 1 | 85 | | -0.597285 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.040595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6012 % Double Excitation Contribution (+/-): 0.3086 % / 1.0902 % ||T1||/||T2|| : 8.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.934961 | | 5 5 | 1 1 | 85 | | -0.242059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.030368 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.033271 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.025358 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.025358 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.024210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023654 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.6094480514 16.5839250836 2 0.6235042941 16.9664149027 3 0.9077349795 24.7007252889 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.693662796021499 @@ 2 2 -106.679606553377226 @@ 2 3 -106.395375867923107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6148 % Double Excitation Contribution : 4.3852 % ||T1||/||T2|| : 4.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.603406 | | 6 5 | 1 1 | 66 | | 0.758550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053113 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061255 | | 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.042808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8852 % Double Excitation Contribution : 4.1148 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.741841 | | 6 5 | 1 1 | 66 | | -0.611218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.067083 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.042191 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.042772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8754 % Double Excitation Contribution : 4.1246 % ||T1||/||T2|| : 4.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.949551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.049814 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051419 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.063650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040618 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.5428906228 14.7728053219 2 0.6116960963 16.6450974952 3 0.8799877062 23.9456835740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.760220224620852 @@ 2 2 -106.691414751190820 @@ 2 3 -106.423123141233958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1425 % Double Excitation Contribution (+/-): 0.1530 % / 0.7046 % ||T1||/||T2|| : 10.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.270457 | | 6 5 | 1 1 | 66 | | 0.897387 | | 6 5 | 2 1 | 67 | | -0.322617 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.021601 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021634 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019009 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.019003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.3006 % / 1.0451 % ||T1||/||T2|| : 8.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.945750 | | 6 5 | 1 1 | 66 | | -0.234974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.029358 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027994 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025289 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.2506 % / 0.9530 % ||T1||/||T2|| : 9.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.451247 | | 6 5 | 1 1 | 66 | | 0.311924 | | 6 5 | 2 1 | 67 | | 0.807579 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.040031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.6094480514 16.5839250836 2 0.6235042941 16.9664149027 3 0.9077349795 24.7007252889 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.693662796021471 @@ 3 2 -106.679606553377184 @@ 3 3 -106.395375867923079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6148 % Double Excitation Contribution : 4.3852 % ||T1||/||T2|| : 4.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.603406 | | 7 5 | 1 1 | 66 | | 0.758550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053113 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061255 | | 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.042808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8852 % Double Excitation Contribution : 4.1148 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.741841 | | 7 5 | 1 1 | 66 | | -0.611218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.067083 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.042772 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.042191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8754 % Double Excitation Contribution : 4.1246 % ||T1||/||T2|| : 4.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.949551 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.049814 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051419 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.063650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040618 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.5428906228 14.7728053219 2 0.6116960963 16.6450974952 3 0.8799877062 23.9456835740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.760220224620852 @@ 3 2 -106.691414751190763 @@ 3 3 -106.423123141233987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1425 % Double Excitation Contribution (+/-): 0.1530 % / 0.7046 % ||T1||/||T2|| : 10.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.270457 | | 7 5 | 1 1 | 66 | | 0.897387 | | 7 5 | 2 1 | 67 | | -0.322617 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.021601 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.019003 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019009 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.3006 % / 1.0451 % ||T1||/||T2|| : 8.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.945750 | | 7 5 | 1 1 | 66 | | -0.234974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.029358 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027994 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025258 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.2506 % / 0.9530 % ||T1||/||T2|| : 9.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.451247 | | 7 5 | 1 1 | 66 | | 0.311924 | | 7 5 | 2 1 | 67 | | 0.807579 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.040031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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 0.9120187232 24.8172918825 2 0.9161056862 24.9285038035 3 1.0008152227 27.2335675493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.391092124299689 @@ 4 2 -106.387005161277500 @@ 4 3 -106.302295624709402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0491 % Double Excitation Contribution : 3.9509 % ||T1||/||T2|| : 4.9306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686961 | | 3 2 | 1 1 | 17 | | 0.686961 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.045222 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.045222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9879 % Double Excitation Contribution : 4.0121 % ||T1||/||T2|| : 4.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.688470 | | 3 2 | 1 1 | 17 | | 0.688470 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044772 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0683 % Double Excitation Contribution : 4.9317 % ||T1||/||T2|| : 4.3905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.968638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.065674 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.044651 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.049740 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.049740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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 0.9028714784 24.5683826919 2 0.9172112464 24.9585876264 3 0.9887135224 26.9042635327 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.400239369019886 @@ 4 2 -106.385899601094025 @@ 4 3 -106.314397325013999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7537 % Double Excitation Contribution (+/-): 0.3182 % / 0.9281 % ||T1||/||T2|| : 8.9014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.690019 | | 3 2 | 1 1 | 17 | | 0.690019 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022874 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.3290 % / 1.0127 % ||T1||/||T2|| : 8.5753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.698075 | | 3 2 | 1 1 | 17 | | 0.698075 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023260 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7166 % Double Excitation Contribution (+/-): 0.2442 % / 1.0392 % ||T1||/||T2|| : 8.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.977686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.026700 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.024036 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.025242 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.025242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022658 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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 0.5815085425 15.8236523718 2 0.6283004773 17.0969256868 3 0.6989254874 19.0187299711 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.721602304937406 @@ 5 2 -106.674810370167833 @@ 5 3 -106.604185360079001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6934 % Double Excitation Contribution : 4.3066 % ||T1||/||T2|| : 4.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.916446 | | 5 1 | 1 2 | 29 | | 0.310309 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.048070 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.064505 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.099907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3189 % Double Excitation Contribution : 4.6811 % ||T1||/||T2|| : 4.5125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.278205 | | 1 5 | 2 1 | 90 | | 0.410305 | | 5 1 | 1 2 | 29 | | 0.834709 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.077694 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061354 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.044128 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.044128 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.044473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7125 % Double Excitation Contribution : 4.2875 % ||T1||/||T2|| : 4.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.883197 | | 5 1 | 1 2 | 29 | | -0.373534 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.046821 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.046821 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.077593 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.042726 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.056816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041413 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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 0.5376616899 14.6305188201 2 0.6221125493 16.9285435998 3 0.6902529718 18.7827388188 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.765449157510702 @@ 5 2 -106.680998298194126 @@ 5 3 -106.612857875616541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2642 % Double Excitation Contribution (+/-): 0.1476 % / 0.5881 % ||T1||/||T2|| : 11.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.877691 | | 5 1 | 1 2 | 29 | | 0.435901 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.018278 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.018278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6674 % Double Excitation Contribution (+/-): 0.2690 % / 1.0636 % ||T1||/||T2|| : 8.6048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.404193 | | 1 5 | 2 1 | 90 | | 0.482163 | | 5 1 | 1 2 | 29 | | 0.759063 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.032115 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.026769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6851 % Double Excitation Contribution (+/-): 0.2734 % / 1.0415 % ||T1||/||T2|| : 8.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.858416 | | 5 1 | 1 2 | 29 | | -0.439001 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.036432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022934 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.5741066571 15.6222368231 2 0.6288366116 17.1115146439 3 0.9397950715 25.5731247702 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.729004190384799 @@ 6 2 -106.674274235841196 @@ 6 3 -106.363315775917727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8914 % Double Excitation Contribution : 4.1086 % ||T1||/||T2|| : 4.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.919373 | | 6 1 | 1 2 | 17 | | 0.321628 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.043983 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044204 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.050792 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.045501 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.065285 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.052653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8113 % Double Excitation Contribution : 4.1887 % ||T1||/||T2|| : 4.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.326387 | | 6 1 | 1 2 | 17 | | 0.882941 | | 6 1 | 2 2 | 18 | | -0.253672 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.048263 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.053243 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047692 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.061997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3911 % Double Excitation Contribution : 4.6089 % ||T1||/||T2|| : 4.5494 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 | 33 | | 0.841258 | | 6 1 | 2 2 | 18 | | 0.448525 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.043308 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.062351 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043506 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047172 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.056502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042937 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.5617726903 15.2866125148 2 0.5987481975 16.2927672462 3 0.9136398169 24.8614040879 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.741338157142550 @@ 6 2 -106.704362649992305 @@ 6 3 -106.389471030530203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0351 % Double Excitation Contribution (+/-): 0.1690 % / 0.7960 % ||T1||/||T2|| : 10.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.762105 | | 6 1 | 1 2 | 17 | | 0.600917 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.027010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.2335 % / 0.9550 % ||T1||/||T2|| : 9.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.625089 | | 6 1 | 1 2 | 17 | | 0.702809 | | 6 1 | 2 2 | 18 | | -0.305620 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023169 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.026445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6368 % Double Excitation Contribution (+/-): 0.2751 % / 1.0881 % ||T1||/||T2|| : 8.5062 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 | 33 | | -0.346607 | | 6 1 | 1 2 | 17 | | 0.328684 | | 6 1 | 2 2 | 18 | | 0.850370 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.035907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.5741066571 15.6222368231 2 0.6288366116 17.1115146439 3 0.9397950715 25.5731247702 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.729004190384742 @@ 7 2 -106.674274235841182 @@ 7 3 -106.363315775917627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8914 % Double Excitation Contribution : 4.1086 % ||T1||/||T2|| : 4.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.919373 | | 7 1 | 1 2 | 17 | | 0.321628 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044204 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.050792 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.043983 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.045501 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.065285 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.052653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8113 % Double Excitation Contribution : 4.1887 % ||T1||/||T2|| : 4.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.326387 | | 7 1 | 1 2 | 17 | | 0.882941 | | 7 1 | 2 2 | 18 | | -0.253672 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.048263 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047692 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.053243 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.061997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3911 % Double Excitation Contribution : 4.6089 % ||T1||/||T2|| : 4.5494 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 | 41 | | 0.841258 | | 7 1 | 2 2 | 18 | | 0.448525 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.043308 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047172 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.056502 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043506 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.062351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042937 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.5617726903 15.2866125148 2 0.5987481975 16.2927672462 3 0.9136398169 24.8614040879 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.741338157142508 @@ 7 2 -106.704362649992262 @@ 7 3 -106.389471030530245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0351 % Double Excitation Contribution (+/-): 0.1690 % / 0.7960 % ||T1||/||T2|| : 10.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.762105 | | 7 1 | 1 2 | 17 | | 0.600917 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.027010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.2335 % / 0.9550 % ||T1||/||T2|| : 9.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.625089 | | 7 1 | 1 2 | 17 | | 0.702809 | | 7 1 | 2 2 | 18 | | -0.305620 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023169 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.026445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6368 % Double Excitation Contribution (+/-): 0.2751 % / 1.0881 % ||T1||/||T2|| : 8.5062 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 | 41 | | -0.346607 | | 7 1 | 1 2 | 17 | | 0.328684 | | 7 1 | 2 2 | 18 | | 0.850370 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.035907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 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 0.9055789958 24.6420579874 2 0.9064655414 24.6661821202 3 0.9675909757 26.3294897984 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.397531851648523 @@ 8 2 -106.396645306052292 @@ 8 3 -106.335519871737162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9975 % Double Excitation Contribution : 4.0025 % ||T1||/||T2|| : 4.8974 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 | 33 | | 0.653122 | | 6 3 | 2 1 | 34 | | -0.225790 | | 7 2 | 1 1 | 17 | | 0.653122 | | 7 2 | 2 1 | 18 | | -0.225790 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.042190 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.042190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8263 % Double Excitation Contribution : 3.1737 % ||T1||/||T2|| : 5.5235 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 | 33 | | -0.651646 | | 6 3 | 2 1 | 34 | | 0.239130 | | 7 2 | 1 1 | 17 | | 0.651646 | | 7 2 | 2 1 | 18 | | -0.239130 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007610 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008716 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009719 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007979 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.007516 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007817 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007817 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007979 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007610 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008716 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009719 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.007516 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007747 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013842 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014632 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007357 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012068 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.008640 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016755 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013842 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014632 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007357 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017220 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008593 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.019040 | | 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | 0.009322 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012068 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008640 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008802 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.007717 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.011933 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010021 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.011933 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010021 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007638 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007638 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007853 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.008056 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007747 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007357 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012068 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012068 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008640 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.016755 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013842 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014632 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017220 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013842 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014632 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008593 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.019040 | | 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | -0.009322 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007357 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.008640 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.011933 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010021 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.007717 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.011933 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010021 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007638 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007638 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008802 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007853 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.008056 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007610 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.008786 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008716 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014517 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010220 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.023028 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.016062 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013778 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.032702 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015827 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009719 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.018045 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018626 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007269 | | 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007410 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.029484 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.012887 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.024280 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007817 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.013268 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.014401 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028630 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020719 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007610 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.008786 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008716 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013778 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007269 | | 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.007410 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.028630 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020719 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014517 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.032702 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015827 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009719 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.018045 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018626 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010220 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.029484 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.012887 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.024280 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007817 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.013268 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.014401 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.023028 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.016062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.007126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8498 % Double Excitation Contribution : 4.1502 % ||T1||/||T2|| : 4.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.975495 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.047501 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.047501 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047534 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.054197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040744 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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 0.8803792934 23.9563392040 2 0.9039546404 24.5978570283 3 0.9589544622 26.0944783109 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.422731554024566 @@ 8 2 -106.399156207054602 @@ 8 3 -106.344156385253015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1157 % Double Excitation Contribution (+/-): 0.2109 % / 0.6734 % ||T1||/||T2|| : 10.5871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.244571 | | 6 3 | 1 1 | 33 | | 0.621462 | | 6 3 | 2 1 | 34 | | -0.270775 | | 7 2 | 1 1 | 17 | | 0.621462 | | 7 2 | 2 1 | 18 | | -0.270775 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (+) 3087 | 0.003780 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006072 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (+) 3951 | 0.003780 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006072 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004121 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007802 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004034 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006903 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006117 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007032 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004917 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004678 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006297 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009280 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004595 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.009330 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004454 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004069 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009469 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008736 | | 2 4 5 2 | 12 5 1 1 | 80 35 | (-) 9112 | -0.003884 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004744 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004962 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004005 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003809 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004069 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004917 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004678 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006297 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009280 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006117 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007032 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004595 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.009330 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004454 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004962 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004005 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008736 | | 5 1 3 2 | 24 13 1 1 | 64 43 | (-) 16483 | 0.003884 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004744 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009469 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003809 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003775 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004662 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004193 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004177 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007004 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004558 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010872 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.007632 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006475 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011849 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.015100 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005127 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007447 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004682 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.006218 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.008483 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007240 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008619 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.013746 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005938 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011376 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003934 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.003928 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006260 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.006829 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013064 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.009103 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003775 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004662 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004193 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004177 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006903 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006475 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013064 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.009103 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007004 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.011849 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.015100 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005127 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007447 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004682 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.006218 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.008483 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007240 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008619 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004558 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.013746 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005938 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011376 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003934 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.003928 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006260 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006829 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007802 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010872 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004034 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.007632 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.006384 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.003761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.2587 % / 1.0136 % ||T1||/||T2|| : 8.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.656735 | | 6 3 | 2 1 | 34 | | -0.244671 | | 7 2 | 1 1 | 17 | | -0.656735 | | 7 2 | 2 1 | 18 | | 0.244671 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005342 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.005342 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008296 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007887 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.005013 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006738 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.017399 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005013 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006738 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.021970 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.016893 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | -0.008673 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008867 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.010267 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.007708 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.011647 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004951 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.007708 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.007410 | | 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | -0.005300 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.010322 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.009535 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005123 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.005629 | | 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.004757 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.017399 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005013 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.006738 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.021970 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.016893 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | 0.008673 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.005013 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.006738 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.010267 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.011647 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.004951 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.007410 | | 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | 0.005300 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009535 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005123 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010322 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.005629 | | 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | -0.004757 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004968 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007417 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004889 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.012020 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.008797 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006856 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012948 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.016740 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005435 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008000 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.005342 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.006596 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.009086 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007943 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.009502 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.015103 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006533 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.012422 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.006673 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007370 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.013994 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.009793 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004968 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007887 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006856 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013994 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.009793 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007417 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.012948 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.016740 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005435 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008000 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005342 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.006596 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009086 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007943 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009502 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004889 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.015103 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006533 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012422 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006673 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007370 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008296 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012020 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.004512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8240 % Double Excitation Contribution (+/-): 0.1587 % / 1.0172 % ||T1||/||T2|| : 9.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.958923 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.023671 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.023671 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.027812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021688 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -107.3031108474556419 Iter. 1: Coupled cluster CC3 energy : -107.3123817899409005 Iter. 2: Coupled cluster CC3 energy : -107.3125165374099055 Iter. 3: Coupled cluster CC3 energy : -107.3126491843214581 Iter. 4: Coupled cluster CC3 energy : -107.3126595553873130 Iter. 5: Coupled cluster CC3 energy : -107.3126557370074181 Iter. 6: Coupled cluster CC3 energy : -107.3126561616753065 Iter. 7: Coupled cluster CC3 energy : -107.3126562307409984 Iter. 8: Coupled cluster CC3 energy : -107.3126562197764713 Iter. 9: Coupled cluster CC3 energy : -107.3126562212055575 CC3 energy converged to within 0.10D-07 is -107.312656221206 Final 2-norm of the CC vector function: 9.22438250D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9604753446 Total RSTAR energy: -107.3031108475 Total CC3 energy: -107.3126562212 +--------------------------------------------+ ! 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: 29805 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= 0.729371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6089134988 16.5693791672 2 0.6339453604 17.2505307708 3 0.7267926049 19.7770328123 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.703742722378749 @@ 1 2 -106.678710860776008 @@ 1 3 -106.585863616325639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2903 % Double Excitation Contribution : 4.7097 % ||T1||/||T2|| : 4.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.952653 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082690 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.071317 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052730 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052730 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5199 % Double Excitation Contribution : 5.4801 % ||T1||/||T2|| : 4.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.082254 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070418 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.056044 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.056044 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.050486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194443 Printed all double excitations greater than 0.046819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0720 % Double Excitation Contribution : 5.9280 % ||T1||/||T2|| : 3.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.930975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.100625 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.051383 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.065950 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056392 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048695 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= 0.726793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608910 16.569293 2 0.633942 17.250428 3 0.726791 19.776981 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.585865505150437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2903 % Double Excitation Contribution : 4.7097 % ||T1||/||T2|| : 4.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.952652 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082690 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.071317 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052730 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052730 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5199 % Double Excitation Contribution : 5.4801 % ||T1||/||T2|| : 4.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.082254 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070417 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.056044 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.056044 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.050486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194443 Printed all double excitations greater than 0.046819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0720 % Double Excitation Contribution : 5.9280 % ||T1||/||T2|| : 3.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.930975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.100625 | | 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.051383 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.065950 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056392 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048695 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= 0.633942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608885 16.568605 2 0.633961 17.250968 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.678694810076109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3203 % Double Excitation Contribution : 4.6797 % ||T1||/||T2|| : 4.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.952847 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082268 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.070938 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052576 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052576 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.048903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5592 % Double Excitation Contribution : 5.4408 % ||T1||/||T2|| : 4.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.081682 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.069852 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.055919 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.055919 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.050311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046651 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608881 16.568501 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.703774988633469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3276 % Double Excitation Contribution : 4.6724 % ||T1||/||T2|| : 4.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.952883 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082163 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.070846 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052539 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052539 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.048869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043231 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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= 0.715996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5455650797 14.8455809951 2 0.6169809804 16.7889065066 3 0.7140220981 19.4295296460 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.767091141510846 @@ 1 2 -106.695675240853561 @@ 1 3 -106.598634123099089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.2779 % / 0.6119 % ||T1||/||T2|| : 10.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.638918 | | 5 5 | 1 1 | 85 | | 0.733629 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1244 % Double Excitation Contribution (+/-): 0.4439 % / 1.4316 % ||T1||/||T2|| : 7.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.724163 | | 1 1 | 2 2 | 29 | | -0.274410 | | 5 5 | 1 1 | 85 | | -0.608025 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.049919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1976 % Double Excitation Contribution (+/-): 0.4030 % / 1.3994 % ||T1||/||T2|| : 7.3811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.934520 | | 5 5 | 1 1 | 85 | | -0.238397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.037360 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.039815 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028324 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028324 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.027152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026851 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545562 14.845501 2 0.616976 16.788765 3 0.714017 19.429394 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.598639108333742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.2779 % / 0.6119 % ||T1||/||T2|| : 10.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.638918 | | 5 5 | 1 1 | 85 | | 0.733629 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1244 % Double Excitation Contribution (+/-): 0.4439 % / 1.4316 % ||T1||/||T2|| : 7.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.724165 | | 1 1 | 2 2 | 29 | | -0.274408 | | 5 5 | 1 1 | 85 | | -0.608024 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.049919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1976 % Double Excitation Contribution (+/-): 0.4030 % / 1.3994 % ||T1||/||T2|| : 7.3811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.934521 | | 5 5 | 1 1 | 85 | | -0.238393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.037360 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.039815 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028324 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028324 | | 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.027152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026851 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545517 14.844271 2 0.616991 16.789192 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.695664752259162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1152 % Double Excitation Contribution (+/-): 0.2755 % / 0.6093 % ||T1||/||T2|| : 10.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.638837 | | 5 5 | 1 1 | 85 | | 0.733741 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1390 % Double Excitation Contribution (+/-): 0.4405 % / 1.4205 % ||T1||/||T2|| : 7.2619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.724441 | | 1 1 | 2 2 | 29 | | -0.274425 | | 5 5 | 1 1 | 85 | | -0.607807 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.049554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027284 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545485 14.843410 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.767170930438496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1182 % Double Excitation Contribution (+/-): 0.2741 % / 0.6077 % ||T1||/||T2|| : 10.6020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.638855 | | 5 5 | 1 1 | 85 | | 0.733757 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.907735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084317014 16.5562687914 2 0.6220199971 16.9260251279 3 0.9040073660 24.5992917653 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.704224519838448 @@ 2 2 -106.690636224086333 @@ 2 3 -106.408648855188744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5002 % Double Excitation Contribution : 5.4998 % ||T1||/||T2|| : 4.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.651066 | | 6 5 | 1 1 | 66 | | 0.711615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050625 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7597 % Double Excitation Contribution : 5.2403 % ||T1||/||T2|| : 4.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.708972 | | 6 5 | 1 1 | 66 | | -0.639557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080086 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046019 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194689 Printed all double excitations greater than 0.045783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6459 % Double Excitation Contribution : 5.3541 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.945775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058650 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047240 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.063422 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.077727 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046278 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.904007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608429 16.556188 2 0.622018 16.925971 3 0.904005 24.599235 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.408650955639914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5002 % Double Excitation Contribution : 5.4998 % ||T1||/||T2|| : 4.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.651064 | | 6 5 | 1 1 | 66 | | 0.711617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050625 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7597 % Double Excitation Contribution : 5.2403 % ||T1||/||T2|| : 4.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.708930 | | 6 5 | 1 1 | 66 | | -0.639603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080081 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046017 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194689 Printed all double excitations greater than 0.045783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6459 % Double Excitation Contribution : 5.3541 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.945775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058650 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047240 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.063422 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.077727 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046278 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608368 16.554524 2 0.622082 16.927718 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.690574027505221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6085 % Double Excitation Contribution : 5.3915 % ||T1||/||T2|| : 4.1890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.648482 | | 6 5 | 1 1 | 66 | | 0.714663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068409 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.049489 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194534 Printed all double excitations greater than 0.046439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8704 % Double Excitation Contribution : 5.1296 % ||T1||/||T2|| : 4.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.708983 | | 6 5 | 1 1 | 66 | | -0.640450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.078327 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.045630 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045297 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608367 16.554501 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.704289472357715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6126 % Double Excitation Contribution : 5.3874 % ||T1||/||T2|| : 4.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.648504 | | 6 5 | 1 1 | 66 | | 0.714672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068359 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.049453 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194538 Printed all double excitations greater than 0.046422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.879988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5434626849 14.7883719223 2 0.6101871067 16.6040358007 3 0.8785154091 23.9056203320 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.769193536318028 @@ 2 2 -106.702469114495187 @@ 2 3 -106.434140812083456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9649 % Double Excitation Contribution (+/-): 0.1871 % / 0.8480 % ||T1||/||T2|| : 9.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.268425 | | 6 5 | 1 1 | 66 | | 0.896570 | | 6 5 | 2 1 | 67 | | -0.323857 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024152 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2548 % Double Excitation Contribution (+/-): 0.3967 % / 1.3484 % ||T1||/||T2|| : 7.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.943786 | | 6 5 | 1 1 | 66 | | -0.234893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034081 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028390 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution (+/-): 0.3505 % / 1.2592 % ||T1||/||T2|| : 7.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.473100 | | 6 5 | 1 1 | 66 | | 0.306392 | | 6 5 | 2 1 | 67 | | 0.794656 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025375 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.878515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543461 14.788316 2 0.610183 16.603931 3 0.878513 23.905556 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.434143176366419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9649 % Double Excitation Contribution (+/-): 0.1871 % / 0.8480 % ||T1||/||T2|| : 9.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.268430 | | 6 5 | 1 1 | 66 | | 0.896569 | | 6 5 | 2 1 | 67 | | -0.323854 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024152 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2548 % Double Excitation Contribution (+/-): 0.3967 % / 1.3484 % ||T1||/||T2|| : 7.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.943784 | | 6 5 | 1 1 | 66 | | -0.234902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034081 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028390 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution (+/-): 0.3505 % / 1.2592 % ||T1||/||T2|| : 7.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.473100 | | 6 5 | 1 1 | 66 | | 0.306386 | | 6 5 | 2 1 | 67 | | 0.794659 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025375 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543396 14.786559 2 0.610202 16.604435 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.702454450755795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9794 % Double Excitation Contribution (+/-): 0.1843 % / 0.8363 % ||T1||/||T2|| : 9.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.269078 | | 6 5 | 1 1 | 66 | | 0.896593 | | 6 5 | 2 1 | 67 | | -0.323476 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025144 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023992 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021819 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.3883 % / 1.3204 % ||T1||/||T2|| : 7.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.943676 | | 6 5 | 1 1 | 66 | | -0.235980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.035523 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.033411 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028175 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543383 14.786203 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.769273230894001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9822 % Double Excitation Contribution (+/-): 0.1837 % / 0.8341 % ||T1||/||T2|| : 9.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.269096 | | 6 5 | 1 1 | 66 | | 0.896630 | | 6 5 | 2 1 | 67 | | -0.323407 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025069 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023962 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021768 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020177 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.907735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084317014 16.5562687914 2 0.6220199971 16.9260251279 3 0.9040073660 24.5992917653 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.704224519838220 @@ 3 2 -106.690636224086134 @@ 3 3 -106.408648855188758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5002 % Double Excitation Contribution : 5.4998 % ||T1||/||T2|| : 4.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.651066 | | 7 5 | 1 1 | 66 | | 0.711615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050625 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7597 % Double Excitation Contribution : 5.2403 % ||T1||/||T2|| : 4.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.708972 | | 7 5 | 1 1 | 66 | | -0.639557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080086 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046480 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194689 Printed all double excitations greater than 0.045783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6459 % Double Excitation Contribution : 5.3541 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.945775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047240 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058650 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.063422 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.077727 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046278 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.904007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608429 16.556188 2 0.622018 16.925971 3 0.904005 24.599235 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.408650955639899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5002 % Double Excitation Contribution : 5.4998 % ||T1||/||T2|| : 4.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.651064 | | 7 5 | 1 1 | 66 | | 0.711617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050625 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7597 % Double Excitation Contribution : 5.2403 % ||T1||/||T2|| : 4.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.708930 | | 7 5 | 1 1 | 66 | | -0.639603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080081 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046478 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194689 Printed all double excitations greater than 0.045783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6459 % Double Excitation Contribution : 5.3541 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.945775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047240 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058650 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.063422 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.077727 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046278 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608368 16.554524 2 0.622082 16.927718 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.690574027505008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6085 % Double Excitation Contribution : 5.3915 % ||T1||/||T2|| : 4.1890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.648482 | | 7 5 | 1 1 | 66 | | 0.714663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068409 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.049489 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194534 Printed all double excitations greater than 0.046439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8704 % Double Excitation Contribution : 5.1296 % ||T1||/||T2|| : 4.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.708983 | | 7 5 | 1 1 | 66 | | -0.640450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.078327 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046106 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.045630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045297 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608367 16.554501 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.704289472357516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6126 % Double Excitation Contribution : 5.3874 % ||T1||/||T2|| : 4.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.648504 | | 7 5 | 1 1 | 66 | | 0.714672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068359 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.049453 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194538 Printed all double excitations greater than 0.046422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.879988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5434626849 14.7883719223 2 0.6101871067 16.6040358007 3 0.8785154091 23.9056203320 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.769193536318014 @@ 3 2 -106.702469114494846 @@ 3 3 -106.434140812083328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9649 % Double Excitation Contribution (+/-): 0.1871 % / 0.8480 % ||T1||/||T2|| : 9.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.268425 | | 7 5 | 1 1 | 66 | | 0.896570 | | 7 5 | 2 1 | 67 | | -0.323857 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021021 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2548 % Double Excitation Contribution (+/-): 0.3967 % / 1.3484 % ||T1||/||T2|| : 7.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.943786 | | 7 5 | 1 1 | 66 | | -0.234893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034081 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028240 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution (+/-): 0.3505 % / 1.2592 % ||T1||/||T2|| : 7.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.473100 | | 7 5 | 1 1 | 66 | | 0.306392 | | 7 5 | 2 1 | 67 | | 0.794656 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025375 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.878515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543461 14.788316 2 0.610183 16.603931 3 0.878513 23.905556 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.434143176366277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9649 % Double Excitation Contribution (+/-): 0.1871 % / 0.8480 % ||T1||/||T2|| : 9.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.268430 | | 7 5 | 1 1 | 66 | | 0.896569 | | 7 5 | 2 1 | 67 | | -0.323854 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021021 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2548 % Double Excitation Contribution (+/-): 0.3967 % / 1.3484 % ||T1||/||T2|| : 7.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.943784 | | 7 5 | 1 1 | 66 | | -0.234902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034081 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028240 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution (+/-): 0.3505 % / 1.2592 % ||T1||/||T2|| : 7.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.473100 | | 7 5 | 1 1 | 66 | | 0.306386 | | 7 5 | 2 1 | 67 | | 0.794659 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025375 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543396 14.786559 2 0.610202 16.604435 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.702454450755440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9794 % Double Excitation Contribution (+/-): 0.1843 % / 0.8363 % ||T1||/||T2|| : 9.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.269078 | | 7 5 | 1 1 | 66 | | 0.896593 | | 7 5 | 2 1 | 67 | | -0.323476 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025144 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020889 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021819 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.3883 % / 1.3204 % ||T1||/||T2|| : 7.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.943676 | | 7 5 | 1 1 | 66 | | -0.235980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.035523 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.033411 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028036 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543383 14.786203 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.769273230893972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9822 % Double Excitation Contribution (+/-): 0.1837 % / 0.8341 % ||T1||/||T2|| : 9.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.269096 | | 7 5 | 1 1 | 66 | | 0.896630 | | 7 5 | 2 1 | 67 | | -0.323407 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025069 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020862 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021768 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020177 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.000815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9085597126 24.7231674183 2 0.9126073844 24.8333101690 3 0.9980318129 27.1578271158 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.404096508568344 @@ 4 2 -106.400048836832354 @@ 4 3 -106.314624408261736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8292 % Double Excitation Contribution : 5.1708 % ||T1||/||T2|| : 4.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682750 | | 3 2 | 1 1 | 17 | | 0.682750 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056608 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048105 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056608 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194761 Printed all double excitations greater than 0.045479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7088 % Double Excitation Contribution : 5.2912 % ||T1||/||T2|| : 4.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.683849 | | 3 2 | 1 1 | 17 | | 0.683849 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056063 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048103 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.056063 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.048103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3171 % Double Excitation Contribution : 6.6829 % ||T1||/||T2|| : 3.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.960148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.077741 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.066742 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054926 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051702 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.998032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908558 24.723107 2 0.912605 24.833249 3 0.998032 27.157823 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.314624565780960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8292 % Double Excitation Contribution : 5.1708 % ||T1||/||T2|| : 4.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682750 | | 3 2 | 1 1 | 17 | | 0.682750 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056608 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048105 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056608 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194761 Printed all double excitations greater than 0.045479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7088 % Double Excitation Contribution : 5.2912 % ||T1||/||T2|| : 4.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.683849 | | 3 2 | 1 1 | 17 | | 0.683849 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056063 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048103 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.056063 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.048103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3171 % Double Excitation Contribution : 6.6829 % ||T1||/||T2|| : 3.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.960148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.077741 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.066742 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054926 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051702 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.912605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908588 24.723948 2 0.912636 24.834094 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.400020036486183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8703 % Double Excitation Contribution : 5.1297 % ||T1||/||T2|| : 4.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682898 | | 3 2 | 1 1 | 17 | | 0.682898 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056181 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.047737 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056181 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.047737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7518 % Double Excitation Contribution : 5.2482 % ||T1||/||T2|| : 4.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.684006 | | 3 2 | 1 1 | 17 | | 0.684006 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.055639 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.047737 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055639 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.047737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045818 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.908588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908585 24.723869 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.404070731382632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8703 % Double Excitation Contribution : 5.1297 % ||T1||/||T2|| : 4.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682898 | | 3 2 | 1 1 | 17 | | 0.682898 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056181 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.047737 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056181 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.047737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045298 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.988714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8999739287 24.4895363526 2 0.9137889447 24.8654620603 3 0.9872991998 26.8657778558 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.412682292512642 @@ 4 2 -106.398867276532371 @@ 4 3 -106.325357021410113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3246 % Double Excitation Contribution (+/-): 0.4427 % / 1.2328 % ||T1||/||T2|| : 7.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.689242 | | 3 2 | 1 1 | 17 | | 0.689242 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028657 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1909 % Double Excitation Contribution (+/-): 0.4596 % / 1.3495 % ||T1||/||T2|| : 7.3672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.696399 | | 3 2 | 1 1 | 17 | | 0.696399 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.029243 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.029243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3547 % Double Excitation Contribution (+/-): 0.3274 % / 1.3179 % ||T1||/||T2|| : 7.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.977059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.032254 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.026797 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027874 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025654 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899970 24.489437 2 0.913785 24.865360 3 0.987297 26.865711 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.325359464008670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3246 % Double Excitation Contribution (+/-): 0.4427 % / 1.2328 % ||T1||/||T2|| : 7.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.689242 | | 3 2 | 1 1 | 17 | | 0.689242 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028657 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1909 % Double Excitation Contribution (+/-): 0.4596 % / 1.3495 % ||T1||/||T2|| : 7.3672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.696399 | | 3 2 | 1 1 | 17 | | 0.696399 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.029243 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.029243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3547 % Double Excitation Contribution (+/-): 0.3274 % / 1.3179 % ||T1||/||T2|| : 7.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.977060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.032254 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.026797 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027874 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025654 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.913785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899981 24.489717 2 0.913811 24.866059 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.398845328113396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3369 % Double Excitation Contribution (+/-): 0.4388 % / 1.2243 % ||T1||/||T2|| : 7.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.689286 | | 3 2 | 1 1 | 17 | | 0.689286 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028476 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2045 % Double Excitation Contribution (+/-): 0.4556 % / 1.3399 % ||T1||/||T2|| : 7.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.696449 | | 3 2 | 1 1 | 17 | | 0.696449 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.029053 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.029053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026799 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.899981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899987 24.489886 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.412669460128342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3390 % Double Excitation Contribution (+/-): 0.4382 % / 1.2229 % ||T1||/||T2|| : 7.6943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.689294 | | 3 2 | 1 1 | 17 | | 0.689294 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028450 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025776 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.698925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5803630982 15.7924832459 2 0.6261492441 17.0383876548 3 0.6977966663 18.9880131879 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.732293123022330 @@ 5 2 -106.686506977076220 @@ 5 3 -106.614859554877867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7716 % Double Excitation Contribution : 5.2284 % ||T1||/||T2|| : 4.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.910933 | | 5 1 | 1 2 | 29 | | 0.312010 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053773 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070758 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0617 % Double Excitation Contribution : 5.9383 % ||T1||/||T2|| : 3.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.286140 | | 1 5 | 2 1 | 90 | | 0.394411 | | 5 1 | 1 2 | 29 | | 0.832138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.090764 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073564 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049842 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049842 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.050596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.885551 | | 5 1 | 1 2 | 29 | | -0.355127 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052638 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052638 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.090149 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048885 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.067921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580363 15.792477 2 0.626149 17.038370 3 0.697796 18.987994 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.614860244199974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7716 % Double Excitation Contribution : 5.2284 % ||T1||/||T2|| : 4.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.910933 | | 5 1 | 1 2 | 29 | | 0.312010 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053773 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070758 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0617 % Double Excitation Contribution : 5.9383 % ||T1||/||T2|| : 3.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.286137 | | 1 5 | 2 1 | 90 | | 0.394412 | | 5 1 | 1 2 | 29 | | 0.832138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.090764 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073564 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049842 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049842 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.050596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.885551 | | 5 1 | 1 2 | 29 | | -0.355127 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052638 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052638 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.090149 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048885 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.067921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.626149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580374 15.792773 2 0.626166 17.038837 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.686490472554212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7947 % Double Excitation Contribution : 5.2053 % ||T1||/||T2|| : 4.2674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.911036 | | 5 1 | 1 2 | 29 | | 0.312095 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053635 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070590 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0933 % Double Excitation Contribution : 5.9067 % ||T1||/||T2|| : 3.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.286165 | | 1 5 | 2 1 | 90 | | 0.394453 | | 5 1 | 1 2 | 29 | | 0.832300 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.090392 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073224 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049744 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049744 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.050411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194003 Printed all double excitations greater than 0.048607 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580381 15.792964 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.732275458687354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8090 % Double Excitation Contribution : 5.1910 % ||T1||/||T2|| : 4.2736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.911109 | | 5 1 | 1 2 | 29 | | 0.312117 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053544 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070486 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045568 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5379202122 14.6375535673 2 0.6209200695 16.8960945746 3 0.6892685369 18.7559509814 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.774736009048169 @@ 5 2 -106.691736151715105 @@ 5 3 -106.623387684308227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1807 % / 0.7069 % ||T1||/||T2|| : 10.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.876408 | | 5 1 | 1 2 | 29 | | 0.436712 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020153 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2792 % Double Excitation Contribution (+/-): 0.3555 % / 1.3653 % ||T1||/||T2|| : 7.5573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.405765 | | 1 5 | 2 1 | 90 | | 0.467591 | | 5 1 | 1 2 | 29 | | 0.764804 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.039579 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.031218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3396 % Double Excitation Contribution (+/-): 0.3451 % / 1.3153 % ||T1||/||T2|| : 7.6959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.868603 | | 5 1 | 1 2 | 29 | | -0.417295 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.043565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025771 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.689269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537919 14.637519 2 0.620918 16.896027 3 0.689266 18.755891 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.623389895492124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1807 % / 0.7069 % ||T1||/||T2|| : 10.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.876408 | | 5 1 | 1 2 | 29 | | 0.436713 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020153 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2792 % Double Excitation Contribution (+/-): 0.3555 % / 1.3653 % ||T1||/||T2|| : 7.5573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.405767 | | 1 5 | 2 1 | 90 | | 0.467584 | | 5 1 | 1 2 | 29 | | 0.764807 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.039579 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.031218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3396 % Double Excitation Contribution (+/-): 0.3451 % / 1.3153 % ||T1||/||T2|| : 7.6959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.868606 | | 5 1 | 1 2 | 29 | | -0.417289 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.043565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025771 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537896 14.636898 2 0.620911 16.895860 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.691744786698223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1154 % Double Excitation Contribution (+/-): 0.1800 % / 0.7046 % ||T1||/||T2|| : 10.5849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.876369 | | 5 1 | 1 2 | 29 | | 0.436838 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020124 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2882 % Double Excitation Contribution (+/-): 0.3535 % / 1.3583 % ||T1||/||T2|| : 7.5774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.405912 | | 1 5 | 2 1 | 90 | | 0.467575 | | 5 1 | 1 2 | 29 | | 0.764795 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.039379 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.031103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026167 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537872 14.636229 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.774784685947679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1194 % Double Excitation Contribution (+/-): 0.1792 % / 0.7014 % ||T1||/||T2|| : 10.6093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.876379 | | 5 1 | 1 2 | 29 | | 0.436867 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020085 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018768 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.939795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5738747391 15.6159260127 2 0.6272430430 17.0681514358 3 0.9356135979 25.4593410835 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.738781482154721 @@ 6 2 -106.685413178215370 @@ 6 3 -106.377042623343527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9287 % Double Excitation Contribution : 5.0713 % ||T1||/||T2|| : 4.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.912096 | | 6 1 | 1 2 | 17 | | 0.327099 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048829 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.049279 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058378 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052180 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.077426 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.060363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6760 % Double Excitation Contribution : 5.3240 % ||T1||/||T2|| : 4.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.330309 | | 6 1 | 1 2 | 17 | | 0.876025 | | 6 1 | 2 2 | 18 | | -0.250399 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056341 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.059382 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.053533 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.048734 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.076478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8603 % Double Excitation Contribution : 6.1397 % ||T1||/||T2|| : 3.9099 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 | 33 | | 0.851017 | | 6 1 | 2 2 | 18 | | 0.416570 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.077703 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.049750 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060160 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.072075 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052523 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.050499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049557 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.935614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573872 15.615855 2 0.627240 17.068078 3 0.935612 25.459288 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.377044566756993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9287 % Double Excitation Contribution : 5.0713 % ||T1||/||T2|| : 4.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.912096 | | 6 1 | 1 2 | 17 | | 0.327098 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048829 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.049279 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058378 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052180 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.077426 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.060363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6760 % Double Excitation Contribution : 5.3240 % ||T1||/||T2|| : 4.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.330311 | | 6 1 | 1 2 | 17 | | 0.876024 | | 6 1 | 2 2 | 18 | | -0.250400 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056341 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.059382 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.053533 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.048734 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.076477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8603 % Double Excitation Contribution : 6.1397 % ||T1||/||T2|| : 3.9099 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 | 33 | | 0.851017 | | 6 1 | 2 2 | 18 | | 0.416571 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.077703 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.049750 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060160 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.072075 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052522 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.050499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049557 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573822 15.614479 2 0.627274 17.068992 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.685382287713452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0294 % Double Excitation Contribution : 4.9706 % ||T1||/||T2|| : 4.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.912632 | | 6 1 | 1 2 | 17 | | 0.327156 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048441 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.048871 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.057538 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.051574 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075948 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.059375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.044590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7923 % Double Excitation Contribution : 5.2077 % ||T1||/||T2|| : 4.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.330470 | | 6 1 | 1 2 | 17 | | 0.876600 | | 6 1 | 2 2 | 18 | | -0.250467 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.055600 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.058923 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.053090 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047549 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.074747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045641 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573816 15.614318 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.738840564151531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0444 % Double Excitation Contribution : 4.9556 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.912707 | | 6 1 | 1 2 | 17 | | 0.327179 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048380 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.048806 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.057419 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.051472 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075729 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.059232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.913640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5619972774 15.2927238402 2 0.5977710717 16.2661783017 3 0.9106415229 24.7798163577 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.750658943808901 @@ 6 2 -106.714885149502365 @@ 6 3 -106.402014698285072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2132 % / 0.9753 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.751776 | | 6 1 | 1 2 | 17 | | 0.610417 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.023450 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.031576 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4896 % Double Excitation Contribution (+/-): 0.2953 % / 1.2151 % ||T1||/||T2|| : 8.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.637516 | | 6 1 | 1 2 | 17 | | 0.691201 | | 6 1 | 2 2 | 18 | | -0.301184 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.026818 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1367 % Double Excitation Contribution (+/-): 0.3738 % / 1.4895 % ||T1||/||T2|| : 7.2572 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 | 33 | | -0.351279 | | 6 1 | 1 2 | 17 | | 0.323472 | | 6 1 | 2 2 | 18 | | 0.847399 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.048839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027301 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561992 15.292567 2 0.597765 16.266012 3 0.910636 24.779658 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.402020534308718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2132 % / 0.9753 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.751775 | | 6 1 | 1 2 | 17 | | 0.610420 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.023450 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.031576 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4896 % Double Excitation Contribution (+/-): 0.2953 % / 1.2151 % ||T1||/||T2|| : 8.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.637502 | | 6 1 | 1 2 | 17 | | 0.691216 | | 6 1 | 2 2 | 18 | | -0.301181 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.026818 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.032477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1367 % Double Excitation Contribution (+/-): 0.3738 % / 1.4895 % ||T1||/||T2|| : 7.2573 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 | 33 | | -0.351279 | | 6 1 | 1 2 | 17 | | 0.323457 | | 6 1 | 2 2 | 18 | | 0.847405 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.048838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027301 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561870 15.289258 2 0.597796 16.266847 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.714860565468541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8346 % Double Excitation Contribution (+/-): 0.2087 % / 0.9567 % ||T1||/||T2|| : 9.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.751908 | | 6 1 | 1 2 | 17 | | 0.610507 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.022973 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030978 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5223 % Double Excitation Contribution (+/-): 0.2894 % / 1.1882 % ||T1||/||T2|| : 8.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.636292 | | 6 1 | 1 2 | 17 | | 0.692495 | | 6 1 | 2 2 | 18 | | -0.301354 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.026438 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.031750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024312 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561858 15.288935 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.750798180325134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8366 % Double Excitation Contribution (+/-): 0.2083 % / 0.9551 % ||T1||/||T2|| : 9.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.751916 | | 6 1 | 1 2 | 17 | | 0.610521 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.022934 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030930 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021572 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.939795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5738747391 15.6159260127 2 0.6272430430 17.0681514358 3 0.9356135979 25.4593410835 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.738781482154366 @@ 7 2 -106.685413178215313 @@ 7 3 -106.377042623343499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9287 % Double Excitation Contribution : 5.0713 % ||T1||/||T2|| : 4.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.912096 | | 7 1 | 1 2 | 17 | | 0.327099 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.049279 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058378 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048829 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052180 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.077426 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.060363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6760 % Double Excitation Contribution : 5.3240 % ||T1||/||T2|| : 4.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.330309 | | 7 1 | 1 2 | 17 | | 0.876025 | | 7 1 | 2 2 | 18 | | -0.250399 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056341 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.053533 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.059382 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.048734 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.076478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8603 % Double Excitation Contribution : 6.1397 % ||T1||/||T2|| : 3.9099 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 | 41 | | 0.851017 | | 7 1 | 2 2 | 18 | | 0.416570 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060160 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052523 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.072075 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.049750 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.050499 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.077703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049557 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.935614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573872 15.615855 2 0.627240 17.068078 3 0.935612 25.459288 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.377044566757121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9287 % Double Excitation Contribution : 5.0713 % ||T1||/||T2|| : 4.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.912096 | | 7 1 | 1 2 | 17 | | 0.327098 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.049279 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058378 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048829 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052180 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.077426 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.060363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6760 % Double Excitation Contribution : 5.3240 % ||T1||/||T2|| : 4.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.330311 | | 7 1 | 1 2 | 17 | | 0.876024 | | 7 1 | 2 2 | 18 | | -0.250400 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056341 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.053533 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.059382 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.048734 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.076477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8603 % Double Excitation Contribution : 6.1397 % ||T1||/||T2|| : 3.9099 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 | 41 | | 0.851017 | | 7 1 | 2 2 | 18 | | 0.416571 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060160 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052522 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.072075 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.049750 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.050499 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.077703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049557 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573822 15.614479 2 0.627274 17.068992 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.685382287713395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0294 % Double Excitation Contribution : 4.9706 % ||T1||/||T2|| : 4.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.912632 | | 7 1 | 1 2 | 17 | | 0.327156 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.048871 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.057538 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048441 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.051574 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075948 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.059375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.044590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7923 % Double Excitation Contribution : 5.2077 % ||T1||/||T2|| : 4.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.330470 | | 7 1 | 1 2 | 17 | | 0.876600 | | 7 1 | 2 2 | 18 | | -0.250467 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.055600 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.053090 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.058923 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047549 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.074747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045641 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573816 15.614318 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.738840564151175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0444 % Double Excitation Contribution : 4.9556 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.912707 | | 7 1 | 1 2 | 17 | | 0.327179 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.048806 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.057419 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048380 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.051472 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075729 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.059232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.913640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5619972774 15.2927238402 2 0.5977710717 16.2661783017 3 0.9106415229 24.7798163577 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.750658943808688 @@ 7 2 -106.714885149502194 @@ 7 3 -106.402014698284901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2132 % / 0.9753 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.751776 | | 7 1 | 1 2 | 17 | | 0.610417 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.023450 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.031576 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4896 % Double Excitation Contribution (+/-): 0.2953 % / 1.2151 % ||T1||/||T2|| : 8.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.637516 | | 7 1 | 1 2 | 17 | | 0.691201 | | 7 1 | 2 2 | 18 | | -0.301184 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.026818 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1367 % Double Excitation Contribution (+/-): 0.3738 % / 1.4895 % ||T1||/||T2|| : 7.2572 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 | 41 | | -0.351279 | | 7 1 | 1 2 | 17 | | 0.323472 | | 7 1 | 2 2 | 18 | | 0.847399 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.048839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027301 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561992 15.292567 2 0.597765 16.266012 3 0.910636 24.779658 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.402020534308576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2132 % / 0.9753 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.751775 | | 7 1 | 1 2 | 17 | | 0.610420 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.023450 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.031576 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4896 % Double Excitation Contribution (+/-): 0.2953 % / 1.2151 % ||T1||/||T2|| : 8.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.637502 | | 7 1 | 1 2 | 17 | | 0.691216 | | 7 1 | 2 2 | 18 | | -0.301181 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.026818 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.032477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1367 % Double Excitation Contribution (+/-): 0.3738 % / 1.4895 % ||T1||/||T2|| : 7.2573 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 | 41 | | -0.351279 | | 7 1 | 1 2 | 17 | | 0.323457 | | 7 1 | 2 2 | 18 | | 0.847405 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.048838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027301 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561870 15.289258 2 0.597796 16.266847 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.714860565468356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8346 % Double Excitation Contribution (+/-): 0.2087 % / 0.9567 % ||T1||/||T2|| : 9.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.751908 | | 7 1 | 1 2 | 17 | | 0.610507 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.022973 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030978 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5223 % Double Excitation Contribution (+/-): 0.2894 % / 1.1882 % ||T1||/||T2|| : 8.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.636292 | | 7 1 | 1 2 | 17 | | 0.692495 | | 7 1 | 2 2 | 18 | | -0.301354 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.026438 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.031750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024312 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561858 15.288935 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.750798180324935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8366 % Double Excitation Contribution (+/-): 0.2083 % / 0.9551 % ||T1||/||T2|| : 9.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.751916 | | 7 1 | 1 2 | 17 | | 0.610521 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.022934 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030930 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021572 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.967591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9024182529 24.5560497990 2 0.9040079835 24.5993085666 3 0.9669758909 26.3127524877 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.410237968258798 @@ 8 2 -106.408648237751919 @@ 8 3 -106.345680330355279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8554 % Double Excitation Contribution : 5.1446 % ||T1||/||T2|| : 4.2939 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 | 33 | | 0.649342 | | 6 3 | 2 1 | 34 | | -0.223540 | | 7 2 | 1 1 | 17 | | 0.649342 | | 7 2 | 2 1 | 18 | | -0.223540 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053130 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 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 | 33 | | -0.649550 | | 6 3 | 2 1 | 34 | | 0.236875 | | 7 2 | 1 1 | 17 | | 0.649550 | | 7 2 | 2 1 | 18 | | -0.236875 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.041261 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.041261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7917 % Double Excitation Contribution : 5.2083 % ||T1||/||T2|| : 4.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.969448 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052234 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052234 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.053920 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.046679 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.046679 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.063139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194722 Printed all double excitations greater than 0.045644 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.966976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902418 24.556045 2 0.904008 24.599297 3 0.966976 26.312752 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.345680347622036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8554 % Double Excitation Contribution : 5.1446 % ||T1||/||T2|| : 4.2939 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 | 33 | | 0.649342 | | 6 3 | 2 1 | 34 | | -0.223540 | | 7 2 | 1 1 | 17 | | 0.649342 | | 7 2 | 2 1 | 18 | | -0.223540 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053130 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 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 | 33 | | -0.649550 | | 6 3 | 2 1 | 34 | | 0.236875 | | 7 2 | 1 1 | 17 | | 0.649550 | | 7 2 | 2 1 | 18 | | -0.236875 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.041261 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.041261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7917 % Double Excitation Contribution : 5.2083 % ||T1||/||T2|| : 4.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.969448 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052234 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052234 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.053920 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.046679 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.046679 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.063139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194722 Printed all double excitations greater than 0.045644 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.904008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902449 24.556892 2 0.904015 24.599486 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.408641714360570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8813 % Double Excitation Contribution : 5.1187 % ||T1||/||T2|| : 4.3054 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 | 33 | | 0.649446 | | 6 3 | 2 1 | 34 | | -0.223531 | | 7 2 | 1 1 | 17 | | 0.649446 | | 7 2 | 2 1 | 18 | | -0.223531 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052861 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194814 Printed all double excitations greater than 0.045249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0643 % Double Excitation Contribution : 3.9357 % ||T1||/||T2|| : 4.9405 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 | 33 | | -0.649625 | | 6 3 | 2 1 | 34 | | 0.236845 | | 7 2 | 1 1 | 17 | | 0.649625 | | 7 2 | 2 1 | 18 | | -0.236845 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.041041 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.041041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039677 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902449 24.556880 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.410207468236507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8813 % Double Excitation Contribution : 5.1187 % ||T1||/||T2|| : 4.3054 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 | 33 | | 0.649446 | | 6 3 | 2 1 | 34 | | -0.223531 | | 7 2 | 1 1 | 17 | | 0.649446 | | 7 2 | 2 1 | 18 | | -0.223531 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052861 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194814 Printed all double excitations greater than 0.045249 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.958954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8791981425 23.9241984525 2 0.9006843571 24.5088680916 3 0.9581681773 26.0730824091 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.433458078695324 @@ 8 2 -106.411971864154410 @@ 8 3 -106.354488043947910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2824 % / 0.8409 % ||T1||/||T2|| : 9.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.233383 | | 6 3 | 1 1 | 33 | | 0.623412 | | 6 3 | 2 1 | 34 | | -0.269380 | | 7 2 | 1 1 | 17 | | 0.623412 | | 7 2 | 2 1 | 18 | | -0.269380 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006400 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006400 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004449 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009787 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004517 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007742 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006851 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007337 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005822 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005275 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006574 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010576 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005219 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010075 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004698 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004607 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012204 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009935 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004959 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005568 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004393 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004298 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004607 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005822 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005275 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006574 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010576 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006851 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007337 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005219 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010075 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004698 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005568 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004393 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009935 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004959 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012204 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004298 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005256 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004676 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004387 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007660 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004671 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013416 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008513 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007208 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015498 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018993 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006749 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009537 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005272 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007207 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009722 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008175 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009539 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017222 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006980 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012787 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004328 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004259 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006700 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007164 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015720 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010032 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005256 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004676 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004387 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007742 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007208 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015720 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010032 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007660 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015498 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018993 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006749 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009537 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005272 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007207 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009722 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008175 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009539 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004671 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017222 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006980 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012787 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004328 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004259 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006700 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007164 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009787 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013416 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004517 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008513 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.007011 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.004239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3301 % Double Excitation Contribution (+/-): 0.3487 % / 1.3212 % ||T1||/||T2|| : 7.6735 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 | 33 | | 0.655737 | | 6 3 | 2 1 | 34 | | -0.243403 | | 7 2 | 1 1 | 17 | | -0.655737 | | 7 2 | 2 1 | 18 | | 0.243403 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027993 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution (+/-): 0.1925 % / 1.3465 % ||T1||/||T2|| : 7.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.959309 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026182 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026182 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.032369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879197 23.924161 2 0.900683 24.508831 3 0.958167 26.073058 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.354488938944371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2824 % / 0.8409 % ||T1||/||T2|| : 9.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.233382 | | 6 3 | 1 1 | 33 | | 0.623412 | | 6 3 | 2 1 | 34 | | -0.269380 | | 7 2 | 1 1 | 17 | | 0.623412 | | 7 2 | 2 1 | 18 | | -0.269380 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006400 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006400 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004449 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009787 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004517 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007742 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006851 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007337 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005822 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005275 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006574 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010576 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005219 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010075 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004698 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004607 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012204 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009935 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004959 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005568 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004393 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004298 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004607 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005822 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005275 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006574 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010576 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006851 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007337 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005219 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010075 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004698 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005568 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004393 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009935 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004959 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012204 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004298 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005256 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004676 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004387 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007660 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004671 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013416 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008513 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007208 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015498 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018993 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006749 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009537 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005272 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007207 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009722 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008175 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009539 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017222 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006980 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012787 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004328 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004259 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006700 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007164 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015720 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010032 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005256 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004676 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004387 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007742 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007208 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015720 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010032 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007660 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015498 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018993 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006749 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009537 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005272 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007207 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009722 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008175 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009539 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004671 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017222 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006980 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012787 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004328 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004259 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006700 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007164 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009787 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013416 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004517 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008513 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.007011 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.004239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3301 % Double Excitation Contribution (+/-): 0.3487 % / 1.3212 % ||T1||/||T2|| : 7.6735 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 | 33 | | 0.655737 | | 6 3 | 2 1 | 34 | | -0.243403 | | 7 2 | 1 1 | 17 | | -0.655737 | | 7 2 | 2 1 | 18 | | 0.243403 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027993 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution (+/-): 0.1925 % / 1.3465 % ||T1||/||T2|| : 7.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.959309 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026182 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026182 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.032369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.900683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879187 23.923893 2 0.900712 24.509609 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.411944621646469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8815 % Double Excitation Contribution (+/-): 0.2809 % / 0.8376 % ||T1||/||T2|| : 9.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.233387 | | 6 3 | 1 1 | 33 | | 0.623446 | | 6 3 | 2 1 | 34 | | -0.269345 | | 7 2 | 1 1 | 17 | | 0.623446 | | 7 2 | 2 1 | 18 | | -0.269345 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006392 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006392 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004438 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009743 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004512 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007732 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006844 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007335 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005803 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005268 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006572 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010556 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005208 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010067 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004696 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004599 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012136 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009916 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004960 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005559 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004389 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004291 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004599 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005803 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005268 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006572 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010556 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006844 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007335 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005208 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010067 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004696 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005559 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004389 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009916 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004960 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012136 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004291 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005250 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004672 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004385 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007653 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004671 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013364 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008502 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007200 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015410 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018902 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006714 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009493 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005263 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007194 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009705 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008163 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009527 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017138 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006959 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012766 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004323 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004259 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006698 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007164 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015666 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010020 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005250 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004672 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004385 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007732 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007200 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015666 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010020 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007653 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015410 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018902 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006714 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009493 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005263 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007194 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009705 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008163 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009527 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004671 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017138 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006959 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012766 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004323 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004259 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006698 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007164 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009743 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013364 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004512 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008502 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.006994 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3381 % Double Excitation Contribution (+/-): 0.3467 % / 1.3152 % ||T1||/||T2|| : 7.6924 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 | 33 | | 0.655778 | | 6 3 | 2 1 | 34 | | -0.243376 | | 7 2 | 1 1 | 17 | | -0.655778 | | 7 2 | 2 1 | 18 | | 0.243376 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027878 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025783 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879185 23.923833 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.433471504603858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8831 % Double Excitation Contribution (+/-): 0.2804 % / 0.8365 % ||T1||/||T2|| : 9.4092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.233391 | | 6 3 | 1 1 | 33 | | 0.623458 | | 6 3 | 2 1 | 34 | | -0.269331 | | 7 2 | 1 1 | 17 | | 0.623458 | | 7 2 | 2 1 | 18 | | -0.269331 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006389 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006389 | | 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004436 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009730 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004509 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007727 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006839 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007334 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005798 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005264 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006571 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010550 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005205 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010063 | | 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004695 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004597 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012117 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009909 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004959 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005556 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004387 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004289 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004597 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005798 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005264 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006571 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010550 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006839 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007334 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005205 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010063 | | 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004695 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005556 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004387 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009909 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004959 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012117 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004289 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005245 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004668 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004384 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007649 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004670 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013348 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008497 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007195 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015385 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018876 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006704 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009481 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005260 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007188 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009699 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008157 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009523 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017115 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006953 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012758 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004321 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004257 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006695 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007162 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015649 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010014 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005245 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004668 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004384 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007727 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007195 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015649 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010014 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007649 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015385 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018876 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006704 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009481 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005260 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007188 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009699 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008157 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009523 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004670 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017115 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006953 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012758 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004321 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004257 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006695 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007162 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009730 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013348 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004509 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008497 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.006989 | | 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004227 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9604753446 Total MP2 energy: -107.2933029517 Total CC2 energy: -107.2943336424 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6084094 | 16.55566 | 133530.418 | 96.75 | | ^1Ag | 2 | 0.6352111 | 17.28497 | 139412.721 | 96.21 | | ^1Ag | 3 | 0.7265148 | 19.76947 | 159451.569 | 95.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5462051 | 14.86300 | 119878.153 | 99.38 | | ^3Ag | 2 | 0.6159963 | 16.76211 | 135195.565 | 98.60 | | ^3Ag | 3 | 0.7138682 | 19.42534 | 156675.948 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6110688 | 16.62803 | 134114.094 | 96.39 | | ^1B3u | 2 | 0.6225908 | 16.94156 | 136642.880 | 96.45 | | ^1B3u | 3 | 0.9083873 | 24.71848 | 199367.972 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5443649 | 14.81292 | 119474.278 | 99.30 | | ^3B3u | 2 | 0.6119063 | 16.65082 | 134297.908 | 98.77 | | ^3B3u | 3 | 0.8810291 | 23.97402 | 193363.538 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6110688 | 16.62803 | 134114.094 | 96.39 | | ^1B2u | 2 | 0.6225908 | 16.94156 | 136642.880 | 96.45 | | ^1B2u | 3 | 0.9083873 | 24.71848 | 199367.972 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5443649 | 14.81292 | 119474.278 | 99.30 | | ^3B2u | 2 | 0.6119063 | 16.65082 | 134297.908 | 98.77 | | ^3B2u | 3 | 0.8810291 | 23.97402 | 193363.538 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9132580 | 24.85102 | 200436.970 | 96.57 | | ^1B1g | 2 | 0.9179216 | 24.97792 | 201460.506 | 96.61 | | ^1B1g | 3 | 1.0075208 | 27.41604 | 221125.257 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9047224 | 24.61875 | 198563.621 | 98.87 | | ^3B1g | 2 | 0.9189612 | 25.00621 | 201688.676 | 98.77 | | ^3B1g | 3 | 0.9942010 | 27.05358 | 218201.890 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5824446 | 15.84912 | 127831.809 | 96.60 | | ^1B1u | 2 | 0.6257308 | 17.02700 | 137332.043 | 95.75 | | ^1B1u | 3 | 0.6967480 | 18.95948 | 152918.516 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5386144 | 14.65644 | 118212.187 | 99.38 | | ^3B1u | 2 | 0.6204052 | 16.88208 | 136163.195 | 98.71 | | ^3B1u | 3 | 0.6878491 | 18.71733 | 150965.436 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5755748 | 15.66219 | 126324.076 | 96.70 | | ^1B2g | 2 | 0.6284306 | 17.10047 | 137924.573 | 96.39 | | ^1B2g | 3 | 0.9381819 | 25.52923 | 205907.123 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5636574 | 15.33790 | 123708.490 | 99.19 | | ^3B2g | 2 | 0.5991167 | 16.30279 | 131490.914 | 98.94 | | ^3B2g | 3 | 0.9133805 | 24.85435 | 200463.847 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5755748 | 15.66219 | 126324.076 | 96.70 | | ^1B3g | 2 | 0.6284306 | 17.10047 | 137924.573 | 96.39 | | ^1B3g | 3 | 0.9381819 | 25.52923 | 205907.123 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5636574 | 15.33790 | 123708.490 | 99.19 | | ^3B3g | 2 | 0.5991167 | 16.30279 | 131490.914 | 98.94 | | ^3B3g | 3 | 0.9133805 | 24.85435 | 200463.847 | 98.79 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9075112 | 24.69464 | 199175.687 | 97.19 | | ^1Au | 2 | 0.9090325 | 24.73603 | 199509.573 | 96.94 | | ^1Au | 3 | 0.9728024 | 26.47130 | 213505.446 | 97.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8818731 | 23.99699 | 193548.782 | 99.17 | | ^3Au | 2 | 0.9081068 | 24.71084 | 199306.409 | 98.95 | | ^3Au | 3 | 0.9648142 | 26.25393 | 211752.237 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.6859242866 2 ^1Ag -106.6591225411 3 ^1Ag -106.5678188320 1 ^3Ag -106.7481285833 2 ^3Ag -106.6783373187 3 ^3Ag -106.5804654898 1 ^1B3u -106.6832648615 2 ^1B3u -106.6717428649 3 ^1B3u -106.3859463151 1 ^3B3u -106.7499687732 2 ^3B3u -106.6824273442 3 ^3B3u -106.4133045312 1 ^1B2u -106.6832648615 2 ^1B2u -106.6717428649 3 ^1B2u -106.3859463151 1 ^3B2u -106.7499687732 2 ^3B2u -106.6824273442 3 ^3B2u -106.4133045312 1 ^1B1g -106.3810756037 2 ^1B1g -106.3764120303 3 ^1B1g -106.2868128276 1 ^3B1g -106.3896112073 2 ^3B1g -106.3753724114 3 ^3B1g -106.3001326689 1 ^1B1u -106.7118890591 2 ^1B1u -106.6686028055 3 ^1B1u -106.5975856125 1 ^3B1u -106.7557192837 2 ^3B1u -106.6739284693 3 ^3B1u -106.6064844989 1 ^1B2g -106.7187587961 2 ^1B2g -106.6659030422 3 ^1B2g -106.3561517504 1 ^3B2g -106.7306762830 2 ^3B2g -106.6952169518 3 ^3B2g -106.3809531418 1 ^1B3g -106.7187587961 2 ^1B3g -106.6659030422 3 ^1B3g -106.3561517504 1 ^3B3g -106.7306762830 2 ^3B3g -106.6952169518 3 ^3B3g -106.3809531418 1 ^1Au -106.3868224279 2 ^1Au -106.3853011317 3 ^1Au -106.3215312415 1 ^3Au -106.4124604959 2 ^3Au -106.3862268147 3 ^3Au -106.3295194519 Total SCF energy: -106.9604753446 Total RSTAR energy: -107.2943336424 Total CCSD energy: -107.3031108475 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6096959 | 16.59067 | 133812.777 | 96.17 | | ^1Ag | 2 | 0.6368329 | 17.32910 | 139768.665 | 95.69 | | ^1Ag | 3 | 0.7293713 | 19.84720 | 160078.486 | 95.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5453567 | 14.83991 | 119691.966 | 99.27 | | ^3Ag | 2 | 0.6187403 | 16.83678 | 135797.799 | 98.56 | | ^3Ag | 3 | 0.7159965 | 19.48325 | 157143.056 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6094481 | 16.58393 | 133758.385 | 95.61 | | ^1B3u | 2 | 0.6235043 | 16.96641 | 136843.374 | 95.89 | | ^1B3u | 3 | 0.9077350 | 24.70073 | 199224.798 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5428906 | 14.77281 | 119150.718 | 99.14 | | ^3B3u | 2 | 0.6116961 | 16.64510 | 134251.774 | 98.65 | | ^3B3u | 3 | 0.8799877 | 23.94568 | 193134.976 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6094481 | 16.58393 | 133758.385 | 95.61 | | ^1B2u | 2 | 0.6235043 | 16.96641 | 136843.374 | 95.89 | | ^1B2u | 3 | 0.9077350 | 24.70073 | 199224.798 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5428906 | 14.77281 | 119150.718 | 99.14 | | ^3B2u | 2 | 0.6116961 | 16.64510 | 134251.774 | 98.65 | | ^3B2u | 3 | 0.8799877 | 23.94568 | 193134.976 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9120187 | 24.81729 | 200164.971 | 96.05 | | ^1B1g | 2 | 0.9161057 | 24.92850 | 201061.956 | 95.99 | | ^1B1g | 3 | 1.0008152 | 27.23357 | 219653.550 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9028715 | 24.56838 | 198157.383 | 98.75 | | ^3B1g | 2 | 0.9172112 | 24.95859 | 201304.598 | 98.66 | | ^3B1g | 3 | 0.9887135 | 26.90426 | 216997.534 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5815085 | 15.82365 | 127626.372 | 95.69 | | ^1B1u | 2 | 0.6283005 | 17.09693 | 137896.014 | 95.32 | | ^1B1u | 3 | 0.6989255 | 19.01873 | 153396.412 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5376617 | 14.63052 | 118003.100 | 99.26 | | ^3B1u | 2 | 0.6221125 | 16.92854 | 136537.921 | 98.67 | | ^3B1u | 3 | 0.6902530 | 18.78274 | 151493.015 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5741067 | 15.62224 | 126001.846 | 95.89 | | ^1B2g | 2 | 0.6288366 | 17.11151 | 138013.682 | 95.81 | | ^1B2g | 3 | 0.9397951 | 25.57312 | 206261.175 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5617727 | 15.28661 | 123294.853 | 99.04 | | ^3B2g | 2 | 0.5987482 | 16.29277 | 131410.039 | 98.81 | | ^3B2g | 3 | 0.9136398 | 24.86140 | 200520.760 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5741067 | 15.62224 | 126001.846 | 95.89 | | ^1B3g | 2 | 0.6288366 | 17.11151 | 138013.682 | 95.81 | | ^1B3g | 3 | 0.9397951 | 25.57312 | 206261.175 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5617727 | 15.28661 | 123294.853 | 99.04 | | ^3B3g | 2 | 0.5987482 | 16.29277 | 131410.039 | 98.81 | | ^3B3g | 3 | 0.9136398 | 24.86140 | 200520.760 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9055790 | 24.64206 | 198751.614 | 96.00 | | ^1Au | 2 | 0.9064655 | 24.66618 | 198946.189 | 96.83 | | ^1Au | 3 | 0.9675910 | 26.32949 | 212361.671 | 95.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8803793 | 23.95634 | 193220.919 | 99.12 | | ^3Au | 2 | 0.9039546 | 24.59786 | 198395.110 | 98.73 | | ^3Au | 3 | 0.9589545 | 26.09448 | 210466.175 | 98.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.6934149678 2 ^1Ag -106.6662779463 3 ^1Ag -106.5737395923 1 ^3Ag -106.7577541187 2 ^3Ag -106.6843705407 3 ^3Ag -106.5871143930 1 ^1B3u -106.6936627960 2 ^1B3u -106.6796065534 3 ^1B3u -106.3953758679 1 ^3B3u -106.7602202246 2 ^3B3u -106.6914147512 3 ^3B3u -106.4231231412 1 ^1B2u -106.6936627960 2 ^1B2u -106.6796065534 3 ^1B2u -106.3953758679 1 ^3B2u -106.7602202246 2 ^3B2u -106.6914147512 3 ^3B2u -106.4231231412 1 ^1B1g -106.3910921243 2 ^1B1g -106.3870051613 3 ^1B1g -106.3022956247 1 ^3B1g -106.4002393690 2 ^3B1g -106.3858996011 3 ^3B1g -106.3143973250 1 ^1B1u -106.7216023049 2 ^1B1u -106.6748103702 3 ^1B1u -106.6041853601 1 ^3B1u -106.7654491575 2 ^3B1u -106.6809982982 3 ^3B1u -106.6128578756 1 ^1B2g -106.7290041904 2 ^1B2g -106.6742742358 3 ^1B2g -106.3633157759 1 ^3B2g -106.7413381571 2 ^3B2g -106.7043626500 3 ^3B2g -106.3894710305 1 ^1B3g -106.7290041904 2 ^1B3g -106.6742742358 3 ^1B3g -106.3633157759 1 ^3B3g -106.7413381571 2 ^3B3g -106.7043626500 3 ^3B3g -106.3894710305 1 ^1Au -106.3975318516 2 ^1Au -106.3966453061 3 ^1Au -106.3355198717 1 ^3Au -106.4227315540 2 ^3Au -106.3991562071 3 ^3Au -106.3441563853 Total SCF energy: -106.9604753446 Total RSTAR energy: -107.3031108475 Total CC3 energy: -107.3126562212 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6088812 | 16.56850 | 133633.983 | 95.33 | | ^1Ag | 2 | 0.6339614 | 17.25097 | 139138.446 | 94.56 | | ^1Ag | 3 | 0.7267907 | 19.77698 | 159512.123 | 94.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5454853 | 14.84341 | 119720.182 | 99.12 | | ^3Ag | 2 | 0.6169915 | 16.78919 | 135413.974 | 98.14 | | ^3Ag | 3 | 0.7140171 | 19.42939 | 156708.641 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6083667 | 16.55450 | 133521.067 | 94.61 | | ^1B3u | 2 | 0.6220822 | 16.92772 | 136531.259 | 94.87 | | ^1B3u | 3 | 0.9040053 | 24.59923 | 198406.221 | 94.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5433830 | 14.78620 | 119258.780 | 98.98 | | ^3B3u | 2 | 0.6102018 | 16.60443 | 133923.807 | 98.29 | | ^3B3u | 3 | 0.8785130 | 23.90556 | 192811.325 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6083667 | 16.55450 | 133521.067 | 94.61 | | ^1B2u | 2 | 0.6220822 | 16.92772 | 136531.259 | 94.87 | | ^1B2u | 3 | 0.9040053 | 24.59923 | 198406.221 | 94.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5433830 | 14.78620 | 119258.780 | 98.98 | | ^3B2u | 2 | 0.6102018 | 16.60443 | 133923.807 | 98.29 | | ^3B2u | 3 | 0.8785130 | 23.90556 | 192811.325 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9085855 | 24.72387 | 199411.464 | 94.87 | | ^1B1g | 2 | 0.9126362 | 24.83409 | 200300.488 | 94.75 | | ^1B1g | 3 | 0.9980317 | 27.15782 | 219042.628 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8999868 | 24.48989 | 197524.261 | 98.34 | | ^3B1g | 2 | 0.9138109 | 24.86606 | 200558.307 | 98.20 | | ^3B1g | 3 | 0.9872968 | 26.86571 | 216686.590 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5803808 | 15.79296 | 127378.853 | 94.81 | | ^1B1u | 2 | 0.6261657 | 17.03884 | 137427.496 | 94.09 | | ^1B1u | 3 | 0.6977960 | 18.98799 | 153148.513 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5378715 | 14.63623 | 118049.156 | 99.12 | | ^3B1u | 2 | 0.6209114 | 16.89586 | 136274.307 | 98.29 | | ^3B1u | 3 | 0.6892663 | 18.75589 | 151276.471 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5738157 | 15.61432 | 125937.979 | 95.04 | | ^1B2g | 2 | 0.6272739 | 17.06899 | 137670.714 | 94.79 | | ^1B2g | 3 | 0.9356117 | 25.45929 | 205343.021 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5618580 | 15.28894 | 123313.585 | 98.84 | | ^3B2g | 2 | 0.5977957 | 16.26685 | 131200.980 | 98.52 | | ^3B2g | 3 | 0.9106357 | 24.77966 | 199861.430 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5738157 | 15.61432 | 125937.979 | 95.04 | | ^1B3g | 2 | 0.6272739 | 17.06899 | 137670.714 | 94.79 | | ^1B3g | 3 | 0.9356117 | 25.45929 | 205343.021 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5618580 | 15.28894 | 123313.585 | 98.84 | | ^3B3g | 2 | 0.5977957 | 16.26685 | 131200.980 | 98.52 | | ^3B3g | 3 | 0.9106357 | 24.77966 | 199861.430 | 98.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9024488 | 24.55688 | 198064.606 | 94.88 | | ^1Au | 2 | 0.9040145 | 24.59949 | 198408.249 | 96.06 | | ^1Au | 3 | 0.9669759 | 26.31275 | 212226.671 | 94.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8791847 | 23.92383 | 192958.740 | 98.88 | | ^3Au | 2 | 0.9007116 | 24.50961 | 197683.344 | 98.34 | | ^3Au | 3 | 0.9581673 | 26.07306 | 210293.409 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.7037749886 2 ^1Ag -106.6786948101 3 ^1Ag -106.5858655052 1 ^3Ag -106.7671709304 2 ^3Ag -106.6956647523 3 ^3Ag -106.5986391083 1 ^1B3u -106.7042894724 2 ^1B3u -106.6905740275 3 ^1B3u -106.4086509556 1 ^3B3u -106.7692732309 2 ^3B3u -106.7024544508 3 ^3B3u -106.4341431764 1 ^1B2u -106.7042894724 2 ^1B2u -106.6905740275 3 ^1B2u -106.4086509556 1 ^3B2u -106.7692732309 2 ^3B2u -106.7024544508 3 ^3B2u -106.4341431764 1 ^1B1g -106.4040707314 2 ^1B1g -106.4000200365 3 ^1B1g -106.3146245658 1 ^3B1g -106.4126694601 2 ^3B1g -106.3988453281 3 ^3B1g -106.3253594640 1 ^1B1u -106.7322754587 2 ^1B1u -106.6864904726 3 ^1B1u -106.6148602442 1 ^3B1u -106.7747846859 2 ^3B1u -106.6917447867 3 ^3B1u -106.6233898955 1 ^1B2g -106.7388405642 2 ^1B2g -106.6853822877 3 ^1B2g -106.3770445668 1 ^3B2g -106.7507981803 2 ^3B2g -106.7148605655 3 ^3B2g -106.4020205343 1 ^1B3g -106.7388405642 2 ^1B3g -106.6853822877 3 ^1B3g -106.3770445668 1 ^3B3g -106.7507981803 2 ^3B3g -106.7148605655 3 ^3B3g -106.4020205343 1 ^1Au -106.4102074682 2 ^1Au -106.4086417144 3 ^1Au -106.3456803476 1 ^3Au -106.4334715046 2 ^3Au -106.4119446216 3 ^3Au -106.3544889389 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29534.287 7432.308 Date and time (Linux) : Thu Jan 23 22:29:28 2020 Host name : nazare091.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 12 minutes 18 seconds Total wall time used in DALTON: 2 hours 3 minutes 53 seconds Date and time (Linux) : Thu Jan 23 22:29:28 2020 Host name : nazare091.cluster