************************************************************************ *************** 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 20:25:05 2020 Host name : nazare090.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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 2.59 seconds Total CPU time used in HERMIT: 2.80 seconds Total wall time used in HERMIT: 0.71 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -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 20:25:07 2020 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 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 : 0.645 0.343 .-----------------------------------. | --- 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 20:25:07 2020 Host name : nazare090.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 : 0.67 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Thu Jan 23 20:25:07 2020 Host name : nazare090.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -107.3815382658740418 Iter. 1: Coupled cluster CC2 energy : -107.3815184033134500 Iter. 2: Coupled cluster CC2 energy : -107.3827218885819974 Iter. 3: Coupled cluster CC2 energy : -107.3828004847596560 Iter. 4: Coupled cluster CC2 energy : -107.3827765624544952 Iter. 5: Coupled cluster CC2 energy : -107.3827761760302195 Iter. 6: Coupled cluster CC2 energy : -107.3827772029239611 Iter. 7: Coupled cluster CC2 energy : -107.3827772001514660 CC2 energy converged to within 0.10D-07 is -107.382777200151 Final 2-norm of the CC vector function: 4.32325295D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9604753446 Total MP2 energy: -107.3815382659 Total CC2 energy: -107.3827772002 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6083286923 16.5534657710 2 0.6363069025 17.3147915999 3 0.7276842865 19.8012967046 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.774448507891279 @@ 1 2 -106.746470297632413 @@ 1 3 -106.655092913611696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution : 3.2549 % ||T1||/||T2|| : 5.4518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.958411 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.060992 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.058252 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046411 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046411 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.042083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1975 % Double Excitation Contribution : 3.8025 % ||T1||/||T2|| : 5.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.065935 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.056602 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.046509 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.046509 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.043997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.039000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7090 % Double Excitation Contribution : 4.2910 % ||T1||/||T2|| : 4.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.080715 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.055274 | | 1 5 5 1 | 2 1 2 3 | 145 57 | 39666 | 0.043204 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.047690 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.047690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041430 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5467830187 14.8787228007 2 0.6166200562 16.7790852615 3 0.7150763624 19.4582176358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.835994181473623 @@ 1 2 -106.766157143928339 @@ 1 3 -106.667700837787251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3747 % Double Excitation Contribution (+/-): 0.2006 % / 0.4248 % ||T1||/||T2|| : 12.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.622070 | | 5 5 | 1 2 | 140 | | 0.750308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003460 | | 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.003863 | | 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003570 | | 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | -0.003909 | | 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003375 | | 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005010 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.011102 | | 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.004782 | | 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | 0.003466 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.003648 | | 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | 0.003241 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.010671 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.009519 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.006179 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.004853 | | 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | -0.006351 | | 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | -0.006746 | | 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | -0.003470 | | 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | -0.003789 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.003648 | | 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | 0.003241 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.010671 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.009519 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.006179 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.004853 | | 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | -0.006351 | | 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | -0.006746 | | 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | -0.003470 | | 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | -0.003789 | | 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | -0.003359 | | 5 1 5 1 | 1 1 2 2 | 140 28 | (-) 9758 | -0.003747 | | 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | -0.003546 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.015140 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.008649 | | 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003572 | | 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007081 | | 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | 0.003861 | | 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | 0.008946 | | 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | 0.007131 | | 5 1 5 1 | 6 1 2 3 | 145 55 | (-) 10495 | -0.003242 | | 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | 0.005042 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | 0.007485 | | 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | -0.007029 | | 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.012152 | | 5 1 5 1 | 1 6 2 3 | 140 60 | (+) 9790 | -0.003520 | | 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.010552 | | 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.009301 | | 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | -0.005734 | | 5 2 5 2 | 1 2 2 1 | 140 83 | (-) 9813 | 0.003520 | | 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | -0.004599 | | 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | 0.005692 | | 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.010552 | | 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.009301 | | 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | -0.005734 | | 5 3 5 3 | 1 2 2 1 | 140 98 | (-) 9828 | 0.003520 | | 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | -0.004599 | | 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | 0.005692 | | 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | -0.009284 | | 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.011092 | | 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | 0.007497 | | 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.005117 | | 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.004321 | | 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004614 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | 0.004507 | | 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | 0.005231 | | 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | -0.004820 | | 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.003840 | | 6 6 5 5 | 2 1 2 2 | 98 97 | (-) 18878 | -0.004077 | | 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.004321 | | 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004614 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | 0.004507 | | 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | 0.005231 | | 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | -0.004820 | | 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.003840 | | 7 7 5 5 | 2 1 2 2 | 98 97 | (-) 25206 | -0.004077 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | -0.005464 | | 5 5 1 1 | 3 1 3 3 | 59 57 | (-) 30937 | 0.003716 | | 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | 0.006638 | | 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.005866 | | 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.005117 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.004685 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.008248 | | 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.008612 | | 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.013246 | | 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | -0.005396 | | 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | -0.006621 | | 6 5 2 1 | 4 1 1 3 | 88 57 | (+) 33054 | -0.003247 | | 6 5 2 1 | 4 1 1 3 | 88 57 | (-) 33054 | -0.003825 | | 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.005117 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.004685 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.008248 | | 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.008612 | | 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.013246 | | 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | -0.005396 | | 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | -0.006621 | | 7 5 3 1 | 4 1 1 3 | 104 57 | (+) 34582 | -0.003247 | | 7 5 3 1 | 4 1 1 3 | 104 57 | (-) 34582 | -0.003825 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.006553 | | 1 5 5 1 | 2 1 2 3 | 145 57 | (-) 39666 | -0.005171 | | 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | 0.005213 | | 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.007838 | | 1 5 5 1 | 8 1 2 3 | 151 57 | (-) 40551 | 0.004646 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.003788 | | 1 5 5 1 | 1 3 2 3 | 144 59 | (-) 39524 | -0.003599 | | 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | -0.005443 | | 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | -0.004927 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.005411 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.009264 | | 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.004813 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.005411 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.009264 | | 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.004813 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.003232 | | 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.003408 | | 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | 0.006959 | | 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | 0.003817 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004095 | | 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.005455 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004095 | | 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.005455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5995 % Double Excitation Contribution (+/-): 0.4058 % / 0.9947 % ||T1||/||T2|| : 8.3907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.747650 | | 1 1 | 2 3 | 56 | | -0.249780 | | 5 5 | 1 2 | 140 | | -0.594118 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.038239 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.3744 % / 0.9789 % ||T1||/||T2|| : 8.5378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944779 | | 5 5 | 1 2 | 140 | | -0.219010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030567 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.029720 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.023737 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.023737 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.023771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6113213999 16.6349014897 2 0.6230524861 16.9541205829 3 0.9091478877 24.7391724758 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.771455800206624 @@ 2 2 -106.759724714029005 @@ 2 3 -106.473629312454094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4358 % Double Excitation Contribution : 3.5642 % ||T1||/||T2|| : 5.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.588366 | | 6 5 | 1 2 | 97 | | 0.775900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050110 | | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.039852 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.054664 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.038955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3874 % Double Excitation Contribution : 3.6126 % ||T1||/||T2|| : 5.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.758649 | | 6 5 | 1 2 | 97 | | -0.595914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065143 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.039826 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.039663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5205 % Double Excitation Contribution : 3.4795 % ||T1||/||T2|| : 5.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.954026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.049028 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.061374 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.055374 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037307 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5441105866 14.8060022234 2 0.6129491537 16.6791949238 3 0.8806904480 23.9648061505 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.838666613599869 @@ 2 2 -106.769828046405323 @@ 2 3 -106.502086752153289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2942 % Double Excitation Contribution (+/-): 0.1724 % / 0.5334 % ||T1||/||T2|| : 11.8608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.250145 | | 6 5 | 1 2 | 97 | | 0.903888 | | 6 5 | 2 2 | 98 | | -0.323697 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.019244 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.018019 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.019479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.3376 % / 0.8995 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.952026 | | 6 5 | 1 2 | 97 | | -0.218378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027756 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024744 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.023264 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.023324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9965 % Double Excitation Contribution (+/-): 0.2731 % / 0.7304 % ||T1||/||T2|| : 9.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.458119 | | 6 5 | 1 2 | 97 | | 0.307786 | | 6 5 | 2 2 | 98 | | 0.807115 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.028846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020035 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6113213999 16.6349014897 2 0.6230524861 16.9541205828 3 0.9091478877 24.7391724758 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.771455800206638 @@ 3 2 -106.759724714029048 @@ 3 3 -106.473629312454136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4358 % Double Excitation Contribution : 3.5642 % ||T1||/||T2|| : 5.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.588366 | | 7 5 | 1 2 | 97 | | 0.775900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050110 | | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.039852 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.054664 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.038955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3874 % Double Excitation Contribution : 3.6126 % ||T1||/||T2|| : 5.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.758649 | | 7 5 | 1 2 | 97 | | -0.595914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065143 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.039663 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.039826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5205 % Double Excitation Contribution : 3.4795 % ||T1||/||T2|| : 5.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.954026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.049028 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.061374 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045449 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037307 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5441105866 14.8060022234 2 0.6129491537 16.6791949238 3 0.8806904480 23.9648061505 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.838666613599869 @@ 3 2 -106.769828046405394 @@ 3 3 -106.502086752153005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2942 % Double Excitation Contribution (+/-): 0.1724 % / 0.5334 % ||T1||/||T2|| : 11.8608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.250145 | | 7 5 | 1 2 | 97 | | 0.903888 | | 7 5 | 2 2 | 98 | | -0.323697 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.019244 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.019479 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.018019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.3376 % / 0.8995 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.952026 | | 7 5 | 1 2 | 97 | | -0.218378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027756 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024744 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.023324 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.023264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9965 % Double Excitation Contribution (+/-): 0.2731 % / 0.7304 % ||T1||/||T2|| : 9.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.458119 | | 7 5 | 1 2 | 97 | | 0.307786 | | 7 5 | 2 2 | 98 | | 0.807115 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.028846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9141978335 24.8765884906 2 0.9188531953 25.0032673298 3 1.0089685729 27.4554314922 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.468579366678100 @@ 4 2 -106.463924004853681 @@ 4 3 -106.373808627278692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5626 % Double Excitation Contribution : 3.4374 % ||T1||/||T2|| : 5.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689185 | | 3 2 | 1 1 | 25 | | 0.689185 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.045434 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041013 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038002 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038002 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041013 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.045434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6017 % Double Excitation Contribution : 3.3983 % ||T1||/||T2|| : 5.3316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.691127 | | 3 2 | 1 1 | 25 | | -0.691127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.045552 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.037024 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.037024 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.045552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5015 % Double Excitation Contribution : 3.4985 % ||T1||/||T2|| : 5.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.975737 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.056033 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.043942 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.040105 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.043942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9056732844 24.6446237103 2 0.9198884758 25.0314387449 3 0.9956410382 27.0927708254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.477103915758548 @@ 4 2 -106.462888724368000 @@ 4 3 -106.387136161961450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8674 % Double Excitation Contribution (+/-): 0.3543 % / 0.7783 % ||T1||/||T2|| : 9.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690940 | | 3 2 | 1 1 | 25 | | 0.690940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.022324 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7717 % Double Excitation Contribution (+/-): 0.3729 % / 0.8555 % ||T1||/||T2|| : 8.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.698931 | | 3 2 | 1 1 | 25 | | -0.698931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023057 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9854 % Double Excitation Contribution (+/-): 0.2519 % / 0.7628 % ||T1||/||T2|| : 9.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.979320 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.023106 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.021769 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.021769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020146 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5821925326 15.8422646900 2 0.6266704019 17.0525690800 3 0.6967324730 18.9590550150 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.800584667506641 @@ 5 2 -106.756106798219491 @@ 5 3 -106.686044727128461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5981 % Double Excitation Contribution : 3.4019 % ||T1||/||T2|| : 5.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.930034 | | 5 1 | 1 3 | 57 | | 0.285677 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.044282 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.040297 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.040297 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.053097 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.091809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196569 Printed all double excitations greater than 0.036888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7466 % Double Excitation Contribution : 4.2534 % ||T1||/||T2|| : 4.7446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.259549 | | 1 5 | 2 2 | 145 | | 0.375803 | | 5 1 | 1 3 | 57 | | 0.859192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059838 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.080780 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043435 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2562 % Double Excitation Contribution : 3.7438 % ||T1||/||T2|| : 5.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.903642 | | 5 1 | 1 3 | 57 | | -0.338503 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.045569 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.045569 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.072330 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.045024 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.053127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5388320854 14.6623668993 2 0.6211459624 16.9022414346 3 0.6878595250 18.7176098177 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.843945114796171 @@ 5 2 -106.761631237703483 @@ 5 3 -106.694917675135557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3758 % Double Excitation Contribution (+/-): 0.1692 % / 0.4551 % ||T1||/||T2|| : 12.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.883610 | | 5 1 | 1 3 | 57 | | 0.426499 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016959 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.3444 % / 0.9433 % ||T1||/||T2|| : 8.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.402881 | | 1 5 | 2 2 | 145 | | 0.447608 | | 5 1 | 1 3 | 57 | | 0.781239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.033888 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.027628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7708 % Double Excitation Contribution (+/-): 0.3292 % / 0.9000 % ||T1||/||T2|| : 8.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.880453 | | 5 1 | 1 3 | 57 | | -0.405725 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.022201 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.022201 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.032648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022174 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5754382338 15.6584708682 2 0.6292738247 17.1234118175 3 0.9390407247 25.5525979485 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.807338966381636 @@ 6 2 -106.753503375439749 @@ 6 3 -106.443736475453832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6989 % Double Excitation Contribution : 3.3011 % ||T1||/||T2|| : 5.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.929199 | | 6 1 | 1 3 | 33 | | 0.306794 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.041820 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.041951 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.052551 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.045996 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.059365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3761 % Double Excitation Contribution : 3.6239 % ||T1||/||T2|| : 5.1570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.308897 | | 6 1 | 1 3 | 33 | | 0.894333 | | 6 1 | 2 3 | 34 | | -0.246416 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.044927 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.047265 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.041995 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.059055 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.038425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.038073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9721 % Double Excitation Contribution : 4.0279 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.895405 | | 6 1 | 2 3 | 34 | | 0.352024 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052365 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045773 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.066181 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042103 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.063322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5639485658 15.3458210988 2 0.5995130331 16.3135794828 3 0.9140496162 24.8725552944 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.818828634345820 @@ 6 2 -106.783264167043029 @@ 6 3 -106.468727583915182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.2003 % / 0.6116 % ||T1||/||T2|| : 11.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.768118 | | 6 1 | 1 3 | 33 | | 0.595861 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.021863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9371 % Double Excitation Contribution (+/-): 0.2769 % / 0.7860 % ||T1||/||T2|| : 9.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.618007 | | 6 1 | 1 3 | 33 | | 0.712679 | | 6 1 | 2 3 | 34 | | -0.299666 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.021521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7863 % Double Excitation Contribution (+/-): 0.3370 % / 0.8768 % ||T1||/||T2|| : 9.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.394385 | | 6 1 | 1 3 | 33 | | 0.314957 | | 6 1 | 2 3 | 34 | | 0.836368 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.025052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022034 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5754382338 15.6584708682 2 0.6292738247 17.1234118175 3 0.9390407247 25.5525979486 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.807338966381707 @@ 7 2 -106.753503375439735 @@ 7 3 -106.443736475453775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6989 % Double Excitation Contribution : 3.3011 % ||T1||/||T2|| : 5.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.929199 | | 7 1 | 1 3 | 33 | | 0.306794 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.041951 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.041820 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.052551 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.045996 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.059365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3761 % Double Excitation Contribution : 3.6239 % ||T1||/||T2|| : 5.1570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.308897 | | 7 1 | 1 3 | 33 | | 0.894333 | | 7 1 | 2 3 | 34 | | -0.246416 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.041995 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.047265 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.044927 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.059055 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.038425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.038073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9721 % Double Excitation Contribution : 4.0279 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.895405 | | 7 1 | 2 3 | 34 | | 0.352024 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.066181 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042103 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.063322 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045773 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5639485658 15.3458210988 2 0.5995130331 16.3135794828 3 0.9140496162 24.8725552944 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.818828634345863 @@ 7 2 -106.783264167043058 @@ 7 3 -106.468727583914898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.2003 % / 0.6116 % ||T1||/||T2|| : 11.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.768118 | | 7 1 | 1 3 | 33 | | 0.595861 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.021863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9371 % Double Excitation Contribution (+/-): 0.2769 % / 0.7860 % ||T1||/||T2|| : 9.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.618007 | | 7 1 | 1 3 | 33 | | 0.712679 | | 7 1 | 2 3 | 34 | | -0.299666 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.021521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7863 % Double Excitation Contribution (+/-): 0.3370 % / 0.8768 % ||T1||/||T2|| : 9.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.394385 | | 7 1 | 1 3 | 33 | | 0.314957 | | 7 1 | 2 3 | 34 | | 0.836368 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.025052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022034 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9081544929 24.7121408285 2 0.9097521717 24.7556158804 3 0.9727568174 26.4700595003 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.474622707245530 @@ 8 2 -106.473025028436368 @@ 8 3 -106.410020382780388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1847 % Double Excitation Contribution : 2.8153 % ||T1||/||T2|| : 5.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.655470 | | 6 3 | 2 1 | 42 | | -0.232461 | | 7 2 | 1 1 | 25 | | -0.655470 | | 7 2 | 2 1 | 26 | | 0.232461 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.034338 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.034338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9399 % Double Excitation Contribution : 3.0601 % ||T1||/||T2|| : 5.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.660024 | | 6 3 | 2 1 | 42 | | -0.217349 | | 7 2 | 1 1 | 25 | | 0.660024 | | 7 2 | 2 1 | 26 | | -0.217349 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.035083 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.035083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1359 % Double Excitation Contribution : 2.8641 % ||T1||/||T2|| : 5.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.982701 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.043042 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.043042 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.042532 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033847 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8824580369 24.0129046906 2 0.9087488489 24.7283140791 3 0.9648028400 26.2536207670 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.500319163274156 @@ 8 2 -106.474028351203643 @@ 8 3 -106.417974360120084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1648 % Double Excitation Contribution (+/-): 0.2519 % / 0.5834 % ||T1||/||T2|| : 10.8961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.240270 | | 6 3 | 1 1 | 41 | | 0.625151 | | 6 3 | 2 1 | 42 | | -0.264740 | | 7 2 | 1 1 | 25 | | 0.625151 | | 7 2 | 2 1 | 26 | | -0.264740 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | 0.004149 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.005197 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010025 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005086 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008180 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.004313 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | 0.004149 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.005197 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.003708 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.005947 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006254 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005016 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005772 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.005255 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003705 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004169 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007251 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010399 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009084 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004857 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004208 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005016 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005772 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005947 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006254 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.005255 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003705 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004169 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007251 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004208 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010399 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009084 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004857 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004298 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | 0.004035 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005894 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.005091 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012718 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008274 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007313 | | 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.004038 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.013297 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.015526 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005898 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007637 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006934 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008484 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007611 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008245 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004480 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006187 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.013268 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005938 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.010367 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006010 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014490 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009371 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007595 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004217 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.004298 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | 0.004035 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005894 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.005091 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014490 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009371 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007595 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004217 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.013297 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.015526 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005898 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007637 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.006934 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.008484 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007611 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008245 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004480 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006187 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.013268 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005938 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.010367 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010025 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012718 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.005086 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008274 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008180 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007313 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.004313 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.004038 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006010 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.004696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.003656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9496 % Double Excitation Contribution (+/-): 0.3095 % / 0.7409 % ||T1||/||T2|| : 9.7058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.661407 | | 6 3 | 2 1 | 42 | | 0.234459 | | 7 2 | 1 1 | 25 | | 0.661407 | | 7 2 | 2 1 | 26 | | -0.234459 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010968 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005484 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.009373 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.004860 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005477 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006232 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005477 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006232 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.012137 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.008470 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008218 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008696 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.007943 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.006634 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.008797 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.006634 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004726 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.011280 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009769 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005095 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005477 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006232 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005477 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006232 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.012137 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008470 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.008218 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.007943 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008797 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004726 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.011280 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.009769 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005095 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004706 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | 0.004397 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.006419 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.005528 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.014473 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.009616 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007834 | | 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.004407 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.014704 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.017333 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006380 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008366 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007440 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009188 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008377 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009098 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004841 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006728 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014779 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006725 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011332 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006467 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015861 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.010170 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.008275 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004523 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004706 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.004397 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.006419 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.005528 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015861 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.010170 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.008275 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004523 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.014704 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.017333 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006380 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.008366 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.007440 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.009188 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.008377 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.009098 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.004841 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.006728 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.014779 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006725 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.011332 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.010968 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.014473 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005484 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009616 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.009373 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007834 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.004860 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | -0.004407 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.004100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1875 % / 0.6327 % ||T1||/||T2|| : 10.9967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.961628 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.020713 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.020713 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.020458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018112 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -107.3827772001514660 Iter. 1: Coupled cluster CCSD energy : -107.3894822467229773 Iter. 2: Coupled cluster CCSD energy : -107.3934783105685966 Iter. 3: Coupled cluster CCSD energy : -107.3934319061219185 Iter. 4: Coupled cluster CCSD energy : -107.3934052022670187 Iter. 5: Coupled cluster CCSD energy : -107.3934152236583373 Iter. 6: Coupled cluster CCSD energy : -107.3934161754049228 Iter. 7: Coupled cluster CCSD energy : -107.3934160374975022 Iter. 8: Coupled cluster CCSD energy : -107.3934160485674312 Iter. 9: Coupled cluster CCSD energy : -107.3934160469833046 CCSD energy converged to within 0.10D-07 is -107.393416046983 Final 2-norm of the CC vector function: 4.38549834D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9604753446 Total RSTAR energy: -107.3827772002 Total CCSD energy: -107.3934160470 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6098434830 16.5946853226 2 0.6383676157 17.3708664572 3 0.7309282384 19.8895691240 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.783572564028177 @@ 1 2 -106.755048431314648 @@ 1 3 -106.662487808619744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2115 % Double Excitation Contribution : 3.7885 % ||T1||/||T2|| : 5.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.957710 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070372 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.061343 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046703 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046703 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.043973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7238 % Double Excitation Contribution : 4.2762 % ||T1||/||T2|| : 4.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.957788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066993 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058332 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049961 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049961 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.045067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195677 Printed all double excitations greater than 0.041358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3817 % Double Excitation Contribution : 4.6183 % ||T1||/||T2|| : 4.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.937241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.083111 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.047268 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054690 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.050408 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.050408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042981 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5459989792 14.8573880009 2 0.6197594888 16.8645135663 3 0.7175220545 19.5247683052 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.847417067795263 @@ 1 2 -106.773656558225895 @@ 1 3 -106.675893992442852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2733 % Double Excitation Contribution (+/-): 0.2092 % / 0.5175 % ||T1||/||T2|| : 11.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.626767 | | 5 5 | 1 2 | 140 | | 0.744780 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.021345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5693 % Double Excitation Contribution (+/-): 0.3383 % / 1.0924 % ||T1||/||T2|| : 8.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.740979 | | 1 1 | 2 3 | 56 | | -0.273139 | | 5 5 | 1 2 | 140 | | -0.591579 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.040334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6121 % Double Excitation Contribution (+/-): 0.3068 % / 1.0811 % ||T1||/||T2|| : 8.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.936132 | | 5 5 | 1 2 | 140 | | -0.238916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030252 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.033128 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.025291 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.025291 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.024004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023562 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6098964694 16.5961271566 2 0.6243536282 16.9895264606 3 0.9088470531 24.7309863493 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.783519577605063 @@ 2 2 -106.769062418753563 @@ 2 3 -106.484568993909519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6898 % Double Excitation Contribution : 4.3102 % ||T1||/||T2|| : 4.7118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.556882 | | 6 5 | 1 2 | 97 | | 0.792549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048602 | | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.044316 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8893 % Double Excitation Contribution : 4.1107 % ||T1||/||T2|| : 4.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.780093 | | 6 5 | 1 2 | 97 | | -0.562762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.069997 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.044293 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.043793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9081 % Double Excitation Contribution : 4.0919 % ||T1||/||T2|| : 4.8413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.948393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051241 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.063216 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.049497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5427283293 14.7683890892 2 0.6130453160 16.6818116327 3 0.8798446481 23.9417907641 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.850687717718827 @@ 2 2 -106.780370730951404 @@ 2 3 -106.513571398899032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1501 % Double Excitation Contribution (+/-): 0.1533 % / 0.6966 % ||T1||/||T2|| : 10.8012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.263640 | | 6 5 | 1 2 | 97 | | 0.898672 | | 6 5 | 2 2 | 98 | | -0.324786 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.021492 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.018946 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.021562 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.018755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6641 % Double Excitation Contribution (+/-): 0.2991 % / 1.0369 % ||T1||/||T2|| : 8.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.947773 | | 6 5 | 1 2 | 97 | | -0.227628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.029241 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027896 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025207 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8081 % Double Excitation Contribution (+/-): 0.2472 % / 0.9447 % ||T1||/||T2|| : 9.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.427387 | | 6 5 | 1 2 | 97 | | 0.317395 | | 6 5 | 2 2 | 98 | | 0.818491 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.039710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021835 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6098964694 16.5961271565 2 0.6243536282 16.9895264606 3 0.9088470531 24.7309863493 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.783519577605119 @@ 3 2 -106.769062418753677 @@ 3 3 -106.484568993909591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6898 % Double Excitation Contribution : 4.3102 % ||T1||/||T2|| : 4.7118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.556882 | | 7 5 | 1 2 | 97 | | 0.792549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048602 | | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.044316 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8893 % Double Excitation Contribution : 4.1107 % ||T1||/||T2|| : 4.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.780093 | | 7 5 | 1 2 | 97 | | -0.562762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.069997 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.043793 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.044293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9081 % Double Excitation Contribution : 4.0919 % ||T1||/||T2|| : 4.8413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.948393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051241 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.063216 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.049497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5427283293 14.7683890892 2 0.6130453160 16.6818116327 3 0.8798446481 23.9417907641 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.850687717718841 @@ 3 2 -106.780370730951574 @@ 3 3 -106.513571398899032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1501 % Double Excitation Contribution (+/-): 0.1533 % / 0.6966 % ||T1||/||T2|| : 10.8012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.263640 | | 7 5 | 1 2 | 97 | | 0.898672 | | 7 5 | 2 2 | 98 | | -0.324786 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.021492 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021562 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.018946 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.018755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6641 % Double Excitation Contribution (+/-): 0.2991 % / 1.0369 % ||T1||/||T2|| : 8.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.947773 | | 7 5 | 1 2 | 97 | | -0.227628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.029241 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027896 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025238 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8081 % Double Excitation Contribution (+/-): 0.2472 % / 0.9447 % ||T1||/||T2|| : 9.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.427387 | | 7 5 | 1 2 | 97 | | 0.317395 | | 7 5 | 2 2 | 98 | | 0.818491 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.039710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021835 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9132614349 24.8511077900 2 0.9173414847 24.9621315929 3 1.0026371052 27.2831434928 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.480154612054037 @@ 4 2 -106.476074562247490 @@ 4 3 -106.390778941783282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0817 % Double Excitation Contribution : 3.9183 % ||T1||/||T2|| : 4.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.687061 | | 3 2 | 1 1 | 25 | | 0.687061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.044959 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0213 % Double Excitation Contribution : 3.9787 % ||T1||/||T2|| : 4.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.688561 | | 3 2 | 1 1 | 25 | | -0.688561 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044512 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1160 % Double Excitation Contribution : 4.8840 % ||T1||/||T2|| : 4.4131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.968929 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.065293 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.049587 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.044272 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.049587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044199 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9040866535 24.6014492867 2 0.9184395125 24.9920104486 3 0.9904474248 26.9514454167 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.489329393511767 @@ 4 2 -106.474976534471821 @@ 4 3 -106.402968622157232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7634 % Double Excitation Contribution (+/-): 0.3164 % / 0.9202 % ||T1||/||T2|| : 8.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690072 | | 3 2 | 1 1 | 25 | | 0.690072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.022738 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6690 % Double Excitation Contribution (+/-): 0.3270 % / 1.0040 % ||T1||/||T2|| : 8.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.698083 | | 3 2 | 1 1 | 25 | | -0.698083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023121 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7262 % Double Excitation Contribution (+/-): 0.2429 % / 1.0309 % ||T1||/||T2|| : 8.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.977779 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.026531 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.025157 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.023825 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.025157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022572 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5814809703 15.8229020923 2 0.6295801917 17.1317484860 3 0.6992096171 19.0264615332 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.811935076731928 @@ 5 2 -106.763835855330626 @@ 5 3 -106.694206429920584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7445 % Double Excitation Contribution : 4.2555 % ||T1||/||T2|| : 4.7433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.919688 | | 5 1 | 1 3 | 57 | | 0.301546 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.047034 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063888 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.099232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3638 % Double Excitation Contribution : 4.6362 % ||T1||/||T2|| : 4.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.269214 | | 1 5 | 2 2 | 145 | | 0.416113 | | 5 1 | 1 3 | 57 | | 0.835022 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.061249 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.077450 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043824 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043824 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.044469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7491 % Double Excitation Contribution : 4.2509 % ||T1||/||T2|| : 4.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.880667 | | 5 1 | 1 3 | 57 | | -0.380103 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046500 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046500 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.077112 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.042102 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.056065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041235 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5379324608 14.6378868695 2 0.6231382785 16.9564551135 3 0.6905522146 18.7908816289 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.855483586197067 @@ 5 2 -106.770277768434340 @@ 5 3 -106.702863832367825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2677 % Double Excitation Contribution (+/-): 0.1479 % / 0.5844 % ||T1||/||T2|| : 11.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.880856 | | 5 1 | 1 3 | 57 | | 0.429721 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018302 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6835 % Double Excitation Contribution (+/-): 0.2665 % / 1.0500 % ||T1||/||T2|| : 8.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.397339 | | 1 5 | 2 2 | 145 | | 0.488803 | | 5 1 | 1 3 | 57 | | 0.758436 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.031818 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.026364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6921 % Double Excitation Contribution (+/-): 0.2743 % / 1.0337 % ||T1||/||T2|| : 8.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.854829 | | 5 1 | 1 3 | 57 | | -0.446022 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.036045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022873 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5741921909 15.6245643166 2 0.6299855096 17.1427777479 3 0.9410469577 25.6071903262 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.819223856094197 @@ 6 2 -106.763430537402172 @@ 6 3 -106.452369089262518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9405 % Double Excitation Contribution : 4.0595 % ||T1||/||T2|| : 4.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.922624 | | 6 1 | 1 3 | 33 | | 0.313146 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043951 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044165 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050390 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044905 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.052533 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.064901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8396 % Double Excitation Contribution : 4.1604 % ||T1||/||T2|| : 4.7996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.317539 | | 6 1 | 1 3 | 33 | | 0.885751 | | 6 1 | 2 3 | 34 | | -0.255643 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047612 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.053151 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.048137 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.061720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4293 % Double Excitation Contribution : 4.5707 % ||T1||/||T2|| : 4.5693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.836211 | | 6 1 | 2 3 | 34 | | 0.457019 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.043615 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047095 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061725 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043147 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.055861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042758 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5622014715 15.2982802447 2 0.5993806859 16.3099781313 3 0.9146541523 24.8890055579 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.831214575470767 @@ 6 2 -106.794035361112549 @@ 6 3 -106.478761894666491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0420 % Double Excitation Contribution (+/-): 0.1684 % / 0.7896 % ||T1||/||T2|| : 10.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.774029 | | 6 1 | 1 3 | 33 | | 0.587070 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.019770 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.027261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8228 % Double Excitation Contribution (+/-): 0.2333 % / 0.9439 % ||T1||/||T2|| : 9.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.611648 | | 6 1 | 1 3 | 33 | | 0.712578 | | 6 1 | 2 3 | 34 | | -0.310143 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023069 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.025735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6482 % Double Excitation Contribution (+/-): 0.2740 % / 1.0778 % ||T1||/||T2|| : 8.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.343676 | | 6 1 | 1 3 | 33 | | 0.330799 | | 6 1 | 2 3 | 34 | | 0.850650 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.035625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023253 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5741921909 15.6245643166 2 0.6299855096 17.1427777479 3 0.9410469577 25.6071903262 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.819223856094339 @@ 7 2 -106.763430537402186 @@ 7 3 -106.452369089262163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9405 % Double Excitation Contribution : 4.0595 % ||T1||/||T2|| : 4.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.922624 | | 7 1 | 1 3 | 33 | | 0.313146 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044165 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043951 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050390 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044905 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.052533 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.064901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8396 % Double Excitation Contribution : 4.1604 % ||T1||/||T2|| : 4.7996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.317539 | | 7 1 | 1 3 | 33 | | 0.885751 | | 7 1 | 2 3 | 34 | | -0.255643 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.048137 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.053151 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047612 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.061720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4293 % Double Excitation Contribution : 4.5707 % ||T1||/||T2|| : 4.5693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.836211 | | 7 1 | 2 3 | 34 | | 0.457019 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.043615 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047095 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061725 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043147 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.055861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042758 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5622014715 15.2982802447 2 0.5993806859 16.3099781313 3 0.9146541523 24.8890055579 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.831214575470867 @@ 7 2 -106.794035361112606 @@ 7 3 -106.478761894666576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0420 % Double Excitation Contribution (+/-): 0.1684 % / 0.7896 % ||T1||/||T2|| : 10.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.774029 | | 7 1 | 1 3 | 33 | | 0.587070 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.019770 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.027261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8228 % Double Excitation Contribution (+/-): 0.2333 % / 0.9439 % ||T1||/||T2|| : 9.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.611648 | | 7 1 | 1 3 | 33 | | 0.712578 | | 7 1 | 2 3 | 34 | | -0.310143 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023069 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.025735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6482 % Double Excitation Contribution (+/-): 0.2740 % / 1.0778 % ||T1||/||T2|| : 8.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.343676 | | 7 1 | 1 3 | 33 | | 0.330799 | | 7 1 | 2 3 | 34 | | 0.850650 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.035625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023253 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9065746775 24.6691518651 2 0.9073547793 24.6903795130 3 0.9677595839 26.3340778602 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.486841369459896 @@ 8 2 -106.486061267730946 @@ 8 3 -106.425656463089751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0346 % Double Excitation Contribution : 3.9654 % ||T1||/||T2|| : 4.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.652820 | | 6 3 | 2 1 | 42 | | -0.226851 | | 7 2 | 1 1 | 25 | | 0.652820 | | 7 2 | 2 1 | 26 | | -0.226851 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.041906 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.041906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8537 % Double Excitation Contribution : 3.1463 % ||T1||/||T2|| : 5.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.651252 | | 6 3 | 2 1 | 42 | | -0.240340 | | 7 2 | 1 1 | 25 | | -0.651252 | | 7 2 | 2 1 | 26 | | 0.240340 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007950 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007596 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008693 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009680 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.007485 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007793 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007596 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008693 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009680 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.007485 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007793 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007950 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013733 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.014506 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013733 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.014506 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007327 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007327 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.017184 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.016556 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008487 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.018784 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.009169 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007660 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012025 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012025 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.008617 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008617 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.008705 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011882 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.009981 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.011882 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009981 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.007609 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007609 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007845 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.008023 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013733 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.014506 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013733 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.014506 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007327 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007327 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012025 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.017184 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.008617 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016556 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008487 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.018784 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.009169 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007660 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012025 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008617 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.011882 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009981 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.007609 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.008705 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011882 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.009981 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.007609 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007845 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.008023 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007596 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008688 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008693 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.022862 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.015965 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013702 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007221 | | 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | 0.007374 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032457 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015651 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009680 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.017872 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.018565 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.013185 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.029353 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.012852 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.024196 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007793 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.014349 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028442 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.020610 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014449 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010165 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007596 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008688 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008693 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028442 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.020610 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014449 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010165 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032457 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015651 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009680 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.017872 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.018565 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.013185 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.029353 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.012852 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.024196 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007793 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.022862 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.015965 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013702 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007221 | | 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | -0.007374 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.014349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.007095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8957 % Double Excitation Contribution : 4.1043 % ||T1||/||T2|| : 4.8337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.975699 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.047260 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.047260 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047014 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.053714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040518 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8811137304 23.9763242503 2 0.9048833248 24.6231278169 3 0.9591444275 26.0996475306 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.512302316593662 @@ 8 2 -106.488532722163455 @@ 8 3 -106.434271619444161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1238 % Double Excitation Contribution (+/-): 0.2092 % / 0.6671 % ||T1||/||T2|| : 10.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.246121 | | 6 3 | 1 1 | 41 | | 0.620621 | | 6 3 | 2 1 | 42 | | -0.271892 | | 7 2 | 1 1 | 25 | | 0.620621 | | 7 2 | 2 1 | 26 | | -0.271892 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | 0.003782 | | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006081 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007739 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003999 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006863 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | 0.003782 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006081 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004099 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006061 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006965 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004625 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006233 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009251 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004827 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004542 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009203 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004378 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004045 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009448 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008720 | | 2 4 5 2 | 11 6 2 1 | 110 51 | (-) 17710 | -0.003862 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004739 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004933 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003983 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003799 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004625 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006233 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006061 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006965 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004045 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009251 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004827 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004542 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009203 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004378 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004933 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003983 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009448 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008720 | | 3 1 5 2 | 10 14 1 1 | 94 59 | (-) 31374 | 0.003862 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004739 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003799 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003765 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004626 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004143 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004163 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010782 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.007579 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006433 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011750 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.014971 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005056 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007356 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004658 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006143 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008393 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007211 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008583 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.003891 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006215 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.013671 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005914 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011326 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003918 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006799 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012968 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009047 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006966 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004527 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003765 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004626 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004143 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004163 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012968 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009047 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006966 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004527 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.011750 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.014971 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005056 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007356 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004658 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.006143 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.008393 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007211 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008583 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.003891 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006215 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.013671 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005914 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011326 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003918 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007739 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010782 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003999 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.007579 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006863 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006433 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006799 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.006372 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.003744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7403 % Double Excitation Contribution (+/-): 0.2565 % / 1.0032 % ||T1||/||T2|| : 8.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.656302 | | 6 3 | 2 1 | 42 | | 0.245811 | | 7 2 | 1 1 | 25 | | 0.656302 | | 7 2 | 2 1 | 26 | | -0.245811 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.005318 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005318 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008236 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007848 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004961 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006676 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004961 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006676 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021796 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.016802 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.017267 | | 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.008644 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008756 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010175 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.007604 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.011515 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.004876 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.007604 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.007350 | | 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005257 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010308 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009524 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005120 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.005606 | | 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | -0.004735 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004961 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006676 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004961 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006676 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021796 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.016802 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017267 | | 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.008644 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010175 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.011515 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004876 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.007350 | | 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005257 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.010308 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.009524 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005120 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.005606 | | 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | 0.004735 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004933 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011930 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008742 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006815 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.012852 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.016614 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005367 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007911 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005318 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006522 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008999 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007917 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009470 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006631 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015035 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006517 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012378 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007343 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013904 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009741 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007384 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004861 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004933 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.013904 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.009741 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007384 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004861 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012852 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.016614 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005367 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007911 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.005318 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.006522 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.008999 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007917 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.009470 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.006631 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.015035 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006517 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.012378 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008236 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.011930 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.008742 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007848 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006815 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.004490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8378 % Double Excitation Contribution (+/-): 0.1588 % / 1.0033 % ||T1||/||T2|| : 9.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.958660 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.023536 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.023536 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.027556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021561 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -107.3934160469833046 Iter. 1: Coupled cluster CC3 energy : -107.4033421140088507 Iter. 2: Coupled cluster CC3 energy : -107.4034521964145341 Iter. 3: Coupled cluster CC3 energy : -107.4035986689136593 Iter. 4: Coupled cluster CC3 energy : -107.4036094628624909 Iter. 5: Coupled cluster CC3 energy : -107.4036045138141873 Iter. 6: Coupled cluster CC3 energy : -107.4036050867613881 Iter. 7: Coupled cluster CC3 energy : -107.4036051701354211 Iter. 8: Coupled cluster CC3 energy : -107.4036051537330678 Iter. 9: Coupled cluster CC3 energy : -107.4036051552303661 CC3 energy converged to within 0.10D-07 is -107.403605155230 Final 2-norm of the CC vector function: 1.06265472D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9604753446 Total RSTAR energy: -107.3934160470 Total CC3 energy: -107.4036051552 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.730928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6085481521 16.5594375759 2 0.6348598012 17.2754139703 3 0.7277352188 19.8026826422 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.795057003173554 @@ 1 2 -106.768745354017284 @@ 1 3 -106.675869936417442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3122 % Double Excitation Contribution : 4.6878 % ||T1||/||T2|| : 4.5091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.953468 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082622 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.071321 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052643 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052643 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5233 % Double Excitation Contribution : 5.4767 % ||T1||/||T2|| : 4.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.082177 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070147 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056129 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056129 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0801 % Double Excitation Contribution : 5.9199 % ||T1||/||T2|| : 3.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.931718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.100443 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.051423 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.066090 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056405 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048662 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= 0.727735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608544 16.559331 2 0.634855 17.275288 3 0.727733 19.802620 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 -106.675872235134520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3122 % Double Excitation Contribution : 4.6878 % ||T1||/||T2|| : 4.5091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.953468 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082621 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.071321 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052643 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052643 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5233 % Double Excitation Contribution : 5.4767 % ||T1||/||T2|| : 4.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.082177 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070145 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056129 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056129 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0801 % Double Excitation Contribution : 5.9199 % ||T1||/||T2|| : 3.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.931719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.100443 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.051423 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.066090 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056405 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048662 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= 0.634855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608522 16.558736 2 0.634879 17.275937 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.768726151027877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3426 % Double Excitation Contribution : 4.6574 % ||T1||/||T2|| : 4.5245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.953654 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082187 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.070928 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052487 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052487 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5630 % Double Excitation Contribution : 5.4370 % ||T1||/||T2|| : 4.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.081601 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069586 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056000 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056000 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046635 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608518 16.558611 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.795087387818555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3501 % Double Excitation Contribution : 4.6499 % ||T1||/||T2|| : 4.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.953692 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082079 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.070837 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052448 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052448 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043127 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.717522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5458429622 14.8531425617 2 0.6174444127 16.8015171427 3 0.7149858307 19.4557541430 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.857762193067131 @@ 1 2 -106.786160742515960 @@ 1 3 -106.688619324561657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1118 % Double Excitation Contribution (+/-): 0.2773 % / 0.6109 % ||T1||/||T2|| : 10.5635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.631833 | | 5 5 | 1 2 | 140 | | 0.739613 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1253 % Double Excitation Contribution (+/-): 0.4455 % / 1.4292 % ||T1||/||T2|| : 7.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.731017 | | 1 1 | 2 3 | 56 | | -0.269566 | | 5 5 | 1 2 | 140 | | -0.601954 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2010 % Double Excitation Contribution (+/-): 0.4025 % / 1.3965 % ||T1||/||T2|| : 7.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.935755 | | 5 5 | 1 2 | 140 | | -0.234909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037375 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.039826 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028340 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028340 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026825 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= 0.714986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545839 14.853041 2 0.617438 16.801335 3 0.714979 19.455581 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.688625701494715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1118 % Double Excitation Contribution (+/-): 0.2773 % / 0.6109 % ||T1||/||T2|| : 10.5635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.631833 | | 5 5 | 1 2 | 140 | | 0.739613 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1253 % Double Excitation Contribution (+/-): 0.4455 % / 1.4292 % ||T1||/||T2|| : 7.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.731019 | | 1 1 | 2 3 | 56 | | -0.269564 | | 5 5 | 1 2 | 140 | | -0.601952 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2010 % Double Excitation Contribution (+/-): 0.4025 % / 1.3965 % ||T1||/||T2|| : 7.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.935756 | | 5 5 | 1 2 | 140 | | -0.234904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037375 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.039826 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028340 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028340 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026825 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= 0.617438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545796 14.851856 2 0.617457 16.801867 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.786147889891780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1168 % Double Excitation Contribution (+/-): 0.2749 % / 0.6083 % ||T1||/||T2|| : 10.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.631756 | | 5 5 | 1 2 | 140 | | 0.739720 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1400 % Double Excitation Contribution (+/-): 0.4421 % / 1.4179 % ||T1||/||T2|| : 7.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.731289 | | 1 1 | 2 3 | 56 | | -0.269580 | | 5 5 | 1 2 | 140 | | -0.601740 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027276 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545767 14.851072 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.857838277818303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1202 % Double Excitation Contribution (+/-): 0.2732 % / 0.6066 % ||T1||/||T2|| : 10.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.631761 | | 5 5 | 1 2 | 140 | | 0.739741 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018759 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a 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= 0.908847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084607567 16.5570594274 2 0.6222969373 16.9335610541 3 0.9046448734 24.6166392240 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.795144398526048 @@ 2 2 -106.781308217909853 @@ 2 3 -106.498960281816068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5683 % Double Excitation Contribution : 5.4317 % ||T1||/||T2|| : 4.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.607743 | | 6 5 | 1 2 | 97 | | 0.748245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 | | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.072700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7232 % Double Excitation Contribution : 5.2768 % ||T1||/||T2|| : 4.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.746665 | | 6 5 | 1 2 | 97 | | -0.595845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083952 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047401 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.048358 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6520 % Double Excitation Contribution : 5.3480 % ||T1||/||T2|| : 4.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.063457 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.077537 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058451 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047063 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046252 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= 0.904645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608458 16.556971 2 0.622295 16.933500 3 0.904643 24.616577 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 -106.498962581225129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5683 % Double Excitation Contribution : 5.4317 % ||T1||/||T2|| : 4.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.607745 | | 6 5 | 1 2 | 97 | | 0.748244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 | | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.072700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7233 % Double Excitation Contribution : 5.2767 % ||T1||/||T2|| : 4.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.746619 | | 6 5 | 1 2 | 97 | | -0.595902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083947 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047397 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.048356 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6520 % Double Excitation Contribution : 5.3480 % ||T1||/||T2|| : 4.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.063457 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.077537 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058451 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047063 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046252 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= 0.622295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608401 16.555439 2 0.622369 16.935517 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.781236333840710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6739 % Double Excitation Contribution : 5.3261 % ||T1||/||T2|| : 4.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.605303 | | 6 5 | 1 2 | 97 | | 0.750863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063498 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046837 | | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048277 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.071494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8372 % Double Excitation Contribution : 5.1628 % ||T1||/||T2|| : 4.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.746494 | | 6 5 | 1 2 | 97 | | -0.597039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.082091 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046253 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047957 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045443 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608400 16.555407 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 -106.795205126401527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6779 % Double Excitation Contribution : 5.3221 % ||T1||/||T2|| : 4.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.605324 | | 6 5 | 1 2 | 97 | | 0.750874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063451 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046805 | | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048250 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.071447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a 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= 0.879845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5429941799 14.7756232531 2 0.6110285829 16.6269335331 3 0.8780631977 23.8933150338 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.860610975326722 @@ 2 2 -106.792576572310878 @@ 2 3 -106.525541957508111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1881 % / 0.8437 % ||T1||/||T2|| : 9.7939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.262297 | | 6 5 | 1 2 | 97 | | 0.897829 | | 6 5 | 2 2 | 98 | | -0.325456 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025550 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021028 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024156 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3966 % / 1.3469 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945513 | | 6 5 | 1 2 | 97 | | -0.228733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028273 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.3470 % / 1.2579 % ||T1||/||T2|| : 7.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.449127 | | 6 5 | 1 2 | 97 | | 0.311375 | | 6 5 | 2 2 | 98 | | 0.806661 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.052227 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.878063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542992 14.775556 2 0.611024 16.626807 3 0.878060 23.893239 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.525544768490164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1881 % / 0.8437 % ||T1||/||T2|| : 9.7938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.262303 | | 6 5 | 1 2 | 97 | | 0.897829 | | 6 5 | 2 2 | 98 | | -0.325452 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025550 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021028 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024156 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3966 % / 1.3469 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945510 | | 6 5 | 1 2 | 97 | | -0.228743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028273 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.3470 % / 1.2579 % ||T1||/||T2|| : 7.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.449127 | | 6 5 | 1 2 | 97 | | 0.311367 | | 6 5 | 2 2 | 98 | | 0.806664 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.052227 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.611024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542932 14.773937 2 0.611048 16.627464 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.792557082774110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9825 % Double Excitation Contribution (+/-): 0.1853 % / 0.8322 % ||T1||/||T2|| : 9.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.262931 | | 6 5 | 1 2 | 97 | | 0.897859 | | 6 5 | 2 2 | 98 | | -0.325083 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025130 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020896 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023997 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2929 % Double Excitation Contribution (+/-): 0.3881 % / 1.3190 % ||T1||/||T2|| : 7.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945416 | | 6 5 | 1 2 | 97 | | -0.229796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.035526 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033459 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028069 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026131 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542920 14.773608 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.860685020656163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9855 % Double Excitation Contribution (+/-): 0.1847 % / 0.8299 % ||T1||/||T2|| : 9.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.262949 | | 6 5 | 1 2 | 97 | | 0.897897 | | 6 5 | 2 2 | 98 | | -0.325014 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025054 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020868 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023966 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020145 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a 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= 0.908847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084607567 16.5570594274 2 0.6222969373 16.9335610541 3 0.9046448734 24.6166392240 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.795144398526034 @@ 3 2 -106.781308217909796 @@ 3 3 -106.498960281816082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5683 % Double Excitation Contribution : 5.4317 % ||T1||/||T2|| : 4.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.607743 | | 7 5 | 1 2 | 97 | | 0.748245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 | | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.072700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7232 % Double Excitation Contribution : 5.2768 % ||T1||/||T2|| : 4.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.746665 | | 7 5 | 1 2 | 97 | | -0.595845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083952 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047401 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047991 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.048358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6520 % Double Excitation Contribution : 5.3480 % ||T1||/||T2|| : 4.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.063457 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.077537 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047063 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058451 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046252 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= 0.904645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608458 16.556971 2 0.622295 16.933500 3 0.904643 24.616577 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 -106.498962581225157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5683 % Double Excitation Contribution : 5.4317 % ||T1||/||T2|| : 4.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.607745 | | 7 5 | 1 2 | 97 | | 0.748244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 | | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.072700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7233 % Double Excitation Contribution : 5.2767 % ||T1||/||T2|| : 4.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.746619 | | 7 5 | 1 2 | 97 | | -0.595902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083947 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047397 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047989 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.048356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6520 % Double Excitation Contribution : 5.3480 % ||T1||/||T2|| : 4.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.063457 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.077537 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047063 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058451 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046252 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= 0.622295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608401 16.555439 2 0.622369 16.935517 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.781236333840653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6739 % Double Excitation Contribution : 5.3261 % ||T1||/||T2|| : 4.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.605303 | | 7 5 | 1 2 | 97 | | 0.750863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063498 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046837 | | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048277 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.071494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8372 % Double Excitation Contribution : 5.1628 % ||T1||/||T2|| : 4.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.746494 | | 7 5 | 1 2 | 97 | | -0.597039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.082091 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046253 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047572 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.047957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045443 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608400 16.555407 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 -106.795205126401513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6779 % Double Excitation Contribution : 5.3221 % ||T1||/||T2|| : 4.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.605324 | | 7 5 | 1 2 | 97 | | 0.750874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063451 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046805 | | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048250 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.071447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a 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= 0.879845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5429941799 14.7756232531 2 0.6110285829 16.6269335331 3 0.8780631977 23.8933150338 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.860610975326736 @@ 3 2 -106.792576572310779 @@ 3 3 -106.525541957508196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1881 % / 0.8437 % ||T1||/||T2|| : 9.7939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.262297 | | 7 5 | 1 2 | 97 | | 0.897829 | | 7 5 | 2 2 | 98 | | -0.325456 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025550 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024156 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021028 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3966 % / 1.3469 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945513 | | 7 5 | 1 2 | 97 | | -0.228733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028421 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.3470 % / 1.2579 % ||T1||/||T2|| : 7.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.449127 | | 7 5 | 1 2 | 97 | | 0.311375 | | 7 5 | 2 2 | 98 | | 0.806661 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.052227 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.878063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542992 14.775556 2 0.611024 16.626807 3 0.878060 23.893239 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.525544768490249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1881 % / 0.8437 % ||T1||/||T2|| : 9.7938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.262303 | | 7 5 | 1 2 | 97 | | 0.897829 | | 7 5 | 2 2 | 98 | | -0.325452 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025550 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024156 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021028 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.3966 % / 1.3469 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945510 | | 7 5 | 1 2 | 97 | | -0.228743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028421 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.3470 % / 1.2579 % ||T1||/||T2|| : 7.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.449127 | | 7 5 | 1 2 | 97 | | 0.311367 | | 7 5 | 2 2 | 98 | | 0.806664 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.052227 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.611024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542932 14.773937 2 0.611048 16.627464 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.792557082774010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9825 % Double Excitation Contribution (+/-): 0.1853 % / 0.8322 % ||T1||/||T2|| : 9.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.262931 | | 7 5 | 1 2 | 97 | | 0.897859 | | 7 5 | 2 2 | 98 | | -0.325083 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025130 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023997 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020896 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2929 % Double Excitation Contribution (+/-): 0.3881 % / 1.3190 % ||T1||/||T2|| : 7.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945416 | | 7 5 | 1 2 | 97 | | -0.229796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.035526 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033459 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028206 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026131 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542920 14.773608 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.860685020656177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9855 % Double Excitation Contribution (+/-): 0.1847 % / 0.8299 % ||T1||/||T2|| : 9.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.262949 | | 7 5 | 1 2 | 97 | | 0.897897 | | 7 5 | 2 2 | 98 | | -0.325014 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025054 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023966 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020868 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020145 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a 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= 1.002637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9092735464 24.7425918241 2 0.9133156755 24.8525837515 3 0.9993265026 27.1930574147 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.494331608793118 @@ 4 2 -106.490289479712160 @@ 4 3 -106.404278652584566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8385 % Double Excitation Contribution : 5.1615 % ||T1||/||T2|| : 4.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682778 | | 3 2 | 1 1 | 25 | | 0.682778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056491 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048146 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048146 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194770 Printed all double excitations greater than 0.045438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7175 % Double Excitation Contribution : 5.2825 % ||T1||/||T2|| : 4.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.683859 | | 3 2 | 1 1 | 25 | | -0.683859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055946 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.048144 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048144 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3212 % Double Excitation Contribution : 6.6788 % ||T1||/||T2|| : 3.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.960228 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.077623 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.066575 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054930 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193206 Printed all double excitations greater than 0.051687 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= 0.999327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.909274 24.742613 2 0.913316 24.852603 3 0.999326 27.193054 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 -106.404278794271846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8399 % Double Excitation Contribution : 5.1601 % ||T1||/||T2|| : 4.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682783 | | 3 2 | 1 1 | 25 | | 0.682783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056479 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048139 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048139 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194772 Printed all double excitations greater than 0.045432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7189 % Double Excitation Contribution : 5.2811 % ||T1||/||T2|| : 4.2350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.683865 | | 3 2 | 1 1 | 25 | | -0.683865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055935 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.048137 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048137 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194647 Printed all double excitations greater than 0.045961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3212 % Double Excitation Contribution : 6.6788 % ||T1||/||T2|| : 3.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.960227 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.077623 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.066575 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054930 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193206 Printed all double excitations greater than 0.051687 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= 0.913316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.909305 24.743459 2 0.913348 24.853454 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 -106.490257510236560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8801 % Double Excitation Contribution : 5.1199 % ||T1||/||T2|| : 4.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682928 | | 3 2 | 1 1 | 25 | | 0.682928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056059 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.047773 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7610 % Double Excitation Contribution : 5.2390 % ||T1||/||T2|| : 4.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684018 | | 3 2 | 1 1 | 25 | | -0.684018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055519 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.047773 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045778 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.909305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.909303 24.743381 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 -106.494302599386671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8801 % Double Excitation Contribution : 5.1199 % ||T1||/||T2|| : 4.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682928 | | 3 2 | 1 1 | 25 | | 0.682928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056059 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.047773 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045254 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a 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= 0.990447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9006892664 24.5090016821 2 0.9144916759 24.8845843501 3 0.9885533771 26.8999057569 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.502915888819231 @@ 4 2 -106.489113479317965 @@ 4 3 -106.415051778109316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3271 % Double Excitation Contribution (+/-): 0.4423 % / 1.2307 % ||T1||/||T2|| : 7.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689294 | | 3 2 | 1 1 | 25 | | 0.689294 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028598 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1939 % Double Excitation Contribution (+/-): 0.4592 % / 1.3470 % ||T1||/||T2|| : 7.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696386 | | 3 2 | 1 1 | 25 | | -0.696386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.029183 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.029183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3551 % Double Excitation Contribution (+/-): 0.3276 % / 1.3174 % ||T1||/||T2|| : 7.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.977161 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.032207 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027874 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.026665 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025651 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= 0.988553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900684 24.508869 2 0.914487 24.884448 3 0.988550 26.899817 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.415055038565384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3271 % Double Excitation Contribution (+/-): 0.4423 % / 1.2307 % ||T1||/||T2|| : 7.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689294 | | 3 2 | 1 1 | 25 | | 0.689294 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028598 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1939 % Double Excitation Contribution (+/-): 0.4592 % / 1.3470 % ||T1||/||T2|| : 7.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696386 | | 3 2 | 1 1 | 25 | | -0.696386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.029183 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.029183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3551 % Double Excitation Contribution (+/-): 0.3276 % / 1.3174 % ||T1||/||T2|| : 7.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.977161 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.032207 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027874 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.026665 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025651 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= 0.914487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900698 24.509244 2 0.914516 24.885245 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.489089201888149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3395 % Double Excitation Contribution (+/-): 0.4384 % / 1.2221 % ||T1||/||T2|| : 7.6957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689339 | | 3 2 | 1 1 | 25 | | 0.689339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028415 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2076 % Double Excitation Contribution (+/-): 0.4551 % / 1.3372 % ||T1||/||T2|| : 7.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696437 | | 3 2 | 1 1 | 25 | | -0.696437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.028989 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026776 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.900698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900705 24.509422 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.502900452157206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3416 % Double Excitation Contribution (+/-): 0.4378 % / 1.2206 % ||T1||/||T2|| : 7.7006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689346 | | 3 2 | 1 1 | 25 | | 0.689346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028390 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025756 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a 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= 0.699210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5798799879 15.7793371470 2 0.6268662984 17.0578996935 3 0.6975462587 18.9811992488 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.823725167308339 @@ 5 2 -106.776738856850230 @@ 5 3 -106.706058896564400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7965 % Double Excitation Contribution : 5.2035 % ||T1||/||T2|| : 4.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.914061 | | 5 1 | 1 3 | 57 | | 0.303386 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052787 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070449 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0827 % Double Excitation Contribution : 5.9173 % ||T1||/||T2|| : 3.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.277048 | | 1 5 | 2 2 | 145 | | 0.399297 | | 5 1 | 1 3 | 57 | | 0.832981 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073756 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090904 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049692 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049692 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6398 % Double Excitation Contribution : 5.3602 % ||T1||/||T2|| : 4.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.883535 | | 5 1 | 1 3 | 57 | | -0.360634 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.052458 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.052458 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.090012 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048373 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.067391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046304 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= 0.697546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579880 15.779329 2 0.626865 17.057874 3 0.697545 18.981172 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 -106.706059896205147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7965 % Double Excitation Contribution : 5.2035 % ||T1||/||T2|| : 4.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.914062 | | 5 1 | 1 3 | 57 | | 0.303386 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052787 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070449 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0827 % Double Excitation Contribution : 5.9173 % ||T1||/||T2|| : 3.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.277045 | | 1 5 | 2 2 | 145 | | 0.399298 | | 5 1 | 1 3 | 57 | | 0.832982 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073756 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090904 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049692 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049692 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6398 % Double Excitation Contribution : 5.3602 % ||T1||/||T2|| : 4.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.883535 | | 5 1 | 1 3 | 57 | | -0.360634 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.052458 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.052458 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.090012 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048373 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.067391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046304 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= 0.626865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579892 15.779660 2 0.626883 17.058358 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.776721997384826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8194 % Double Excitation Contribution : 5.1806 % ||T1||/||T2|| : 4.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.914166 | | 5 1 | 1 3 | 57 | | 0.303467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052656 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070280 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1144 % Double Excitation Contribution : 5.8856 % ||T1||/||T2|| : 3.9988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.277066 | | 1 5 | 2 2 | 145 | | 0.399390 | | 5 1 | 1 3 | 57 | | 0.833120 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073402 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090530 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049593 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049593 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048520 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579900 15.779881 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.823705190435476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8341 % Double Excitation Contribution : 5.1659 % ||T1||/||T2|| : 4.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.914241 | | 5 1 | 1 3 | 57 | | 0.303487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052564 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070174 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.113991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045457 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a 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= 0.690552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5378459751 14.6355334741 2 0.6214341762 16.9100841289 3 0.6890153357 18.7490610256 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.865759180136067 @@ 5 2 -106.782170979061448 @@ 5 3 -106.714589819555158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1115 % Double Excitation Contribution (+/-): 0.1817 % / 0.7068 % ||T1||/||T2|| : 10.5614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.879561 | | 5 1 | 1 3 | 57 | | 0.430614 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020251 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2892 % Double Excitation Contribution (+/-): 0.3537 % / 1.3571 % ||T1||/||T2|| : 7.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.398987 | | 1 5 | 2 2 | 145 | | 0.473166 | | 5 1 | 1 3 | 57 | | 0.764916 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039412 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3393 % Double Excitation Contribution (+/-): 0.3474 % / 1.3134 % ||T1||/||T2|| : 7.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.865742 | | 5 1 | 1 3 | 57 | | -0.423338 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.043314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025774 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= 0.689015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537844 14.635481 2 0.621430 16.909979 3 0.689012 18.748967 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.714593263701786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1115 % Double Excitation Contribution (+/-): 0.1817 % / 0.7068 % ||T1||/||T2|| : 10.5614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.879561 | | 5 1 | 1 3 | 57 | | 0.430615 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020251 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2892 % Double Excitation Contribution (+/-): 0.3537 % / 1.3571 % ||T1||/||T2|| : 7.5796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.398990 | | 1 5 | 2 2 | 145 | | 0.473155 | | 5 1 | 1 3 | 57 | | 0.764921 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039412 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3393 % Double Excitation Contribution (+/-): 0.3474 % / 1.3134 % ||T1||/||T2|| : 7.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.865748 | | 5 1 | 1 3 | 57 | | -0.423329 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.043314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025774 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= 0.621430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537823 14.634915 2 0.621427 16.909880 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.782178494548944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1144 % Double Excitation Contribution (+/-): 0.1810 % / 0.7046 % ||T1||/||T2|| : 10.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.879524 | | 5 1 | 1 3 | 57 | | 0.430737 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020222 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.3518 % / 1.3502 % ||T1||/||T2|| : 7.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.399135 | | 1 5 | 2 2 | 145 | | 0.473148 | | 5 1 | 1 3 | 57 | | 0.764911 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039214 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537800 14.634279 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.865805283192870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.1802 % / 0.7014 % ||T1||/||T2|| : 10.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.879533 | | 5 1 | 1 3 | 57 | | 0.430764 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020182 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018778 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a 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= 0.941047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5734955684 15.6056082537 2 0.6279127152 17.0863741444 3 0.9363363397 25.4790078893 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.830109586855968 @@ 6 2 -106.775692440002075 @@ 6 3 -106.467268815531170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution : 5.0452 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.915292 | | 6 1 | 1 3 | 33 | | 0.318667 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048951 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.049395 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.060545 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.077330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6780 % Double Excitation Contribution : 5.3220 % ||T1||/||T2|| : 4.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.321506 | | 6 1 | 1 3 | 33 | | 0.878894 | | 6 1 | 2 3 | 34 | | -0.251873 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053628 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059508 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056437 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.076499 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.049010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8709 % Double Excitation Contribution : 6.1291 % ||T1||/||T2|| : 3.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.849242 | | 6 1 | 2 3 | 34 | | 0.419762 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051541 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052692 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060255 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.050277 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.077520 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.049660 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.071787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049514 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= 0.936336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573493 15.605529 2 0.627910 17.086304 3 0.936340 25.479119 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.467264747989773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution : 5.0452 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.915292 | | 6 1 | 1 3 | 33 | | 0.318665 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048951 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.049395 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.060545 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.077330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6782 % Double Excitation Contribution : 5.3218 % ||T1||/||T2|| : 4.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.321506 | | 6 1 | 1 3 | 33 | | 0.878894 | | 6 1 | 2 3 | 34 | | -0.251875 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053627 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059508 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056435 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.076495 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.049004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8733 % Double Excitation Contribution : 6.1267 % ||T1||/||T2|| : 3.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.849255 | | 6 1 | 2 3 | 34 | | 0.419763 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051533 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052678 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060233 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.050261 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.077497 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.049654 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.071763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193776 Printed all double excitations greater than 0.049504 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= 0.627910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573448 15.604321 2 0.627950 17.087384 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.775655311075866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0556 % Double Excitation Contribution : 4.9444 % ||T1||/||T2|| : 4.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.915821 | | 6 1 | 1 3 | 33 | | 0.318739 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048559 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.048982 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057314 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051176 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.059542 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7944 % Double Excitation Contribution : 5.2056 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.321667 | | 6 1 | 1 3 | 33 | | 0.879453 | | 6 1 | 2 3 | 34 | | -0.251991 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053179 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059046 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.055691 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.074757 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045632 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573443 15.604181 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.830162034071364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0707 % Double Excitation Contribution : 4.9293 % ||T1||/||T2|| : 4.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.915897 | | 6 1 | 1 3 | 33 | | 0.318761 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048496 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.048917 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057183 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051082 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.059402 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044404 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a 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= 0.914654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5620248087 15.2934730063 2 0.5979891781 16.2721132775 3 0.9112057102 24.7951686738 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.841580346483397 @@ 6 2 -106.805615977172948 @@ 6 3 -106.492399445059391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2132 % / 0.9740 % ||T1||/||T2|| : 9.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.764287 | | 6 1 | 1 3 | 33 | | 0.596352 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022934 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022801 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.2962 % / 1.2089 % ||T1||/||T2|| : 8.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.622412 | | 6 1 | 1 3 | 33 | | 0.702842 | | 6 1 | 2 3 | 34 | | -0.305741 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1388 % Double Excitation Contribution (+/-): 0.3740 % / 1.4872 % ||T1||/||T2|| : 7.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.349293 | | 6 1 | 1 3 | 33 | | 0.324765 | | 6 1 | 2 3 | 34 | | 0.847599 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.048777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027285 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= 0.911206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562018 15.293293 2 0.597982 16.271923 3 0.911199 24.794987 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.492406136137660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2132 % / 0.9740 % ||T1||/||T2|| : 9.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.764286 | | 6 1 | 1 3 | 33 | | 0.596354 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022934 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022801 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.2962 % / 1.2089 % ||T1||/||T2|| : 8.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.622396 | | 6 1 | 1 3 | 33 | | 0.702859 | | 6 1 | 2 3 | 34 | | -0.305737 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1388 % Double Excitation Contribution (+/-): 0.3740 % / 1.4872 % ||T1||/||T2|| : 7.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.349293 | | 6 1 | 1 3 | 33 | | 0.324748 | | 6 1 | 2 3 | 34 | | 0.847606 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.048777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027285 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= 0.597982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561902 15.290130 2 0.598024 16.273074 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.805580687497326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution (+/-): 0.2087 % / 0.9553 % ||T1||/||T2|| : 9.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.764388 | | 6 1 | 1 3 | 33 | | 0.596471 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022470 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022399 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5276 % Double Excitation Contribution (+/-): 0.2904 % / 1.1820 % ||T1||/||T2|| : 8.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.621181 | | 6 1 | 1 3 | 33 | | 0.704075 | | 6 1 | 2 3 | 34 | | -0.305949 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026452 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.030988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024268 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561890 15.289810 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 -106.841714970065127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8380 % Double Excitation Contribution (+/-): 0.2083 % / 0.9537 % ||T1||/||T2|| : 9.2227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.764396 | | 6 1 | 1 3 | 33 | | 0.596486 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022431 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022368 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.031401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021559 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a 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= 0.941047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5734955684 15.6056082537 2 0.6279127152 17.0863741444 3 0.9363363397 25.4790078893 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.830109586855869 @@ 7 2 -106.775692440002089 @@ 7 3 -106.467268815531071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution : 5.0452 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.915292 | | 7 1 | 1 3 | 33 | | 0.318667 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.049395 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048951 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.060545 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.077330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6780 % Double Excitation Contribution : 5.3220 % ||T1||/||T2|| : 4.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.321506 | | 7 1 | 1 3 | 33 | | 0.878894 | | 7 1 | 2 3 | 34 | | -0.251873 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056437 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059508 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053628 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.076499 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.049010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8709 % Double Excitation Contribution : 6.1291 % ||T1||/||T2|| : 3.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.849242 | | 7 1 | 2 3 | 34 | | 0.419762 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051541 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052692 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060255 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.077520 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.049660 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.071787 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.050277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049514 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= 0.936336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573493 15.605529 2 0.627910 17.086304 3 0.936340 25.479119 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.467264747989589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution : 5.0452 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.915292 | | 7 1 | 1 3 | 33 | | 0.318665 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.049395 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048951 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.060545 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.077330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6782 % Double Excitation Contribution : 5.3218 % ||T1||/||T2|| : 4.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.321506 | | 7 1 | 1 3 | 33 | | 0.878894 | | 7 1 | 2 3 | 34 | | -0.251875 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056435 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059508 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053627 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.076495 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.049004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8733 % Double Excitation Contribution : 6.1267 % ||T1||/||T2|| : 3.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.849255 | | 7 1 | 2 3 | 34 | | 0.419763 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051533 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052678 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060233 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.077497 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.049654 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.071763 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.050261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193776 Printed all double excitations greater than 0.049504 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= 0.627910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573448 15.604321 2 0.627950 17.087384 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.775655311075880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0556 % Double Excitation Contribution : 4.9444 % ||T1||/||T2|| : 4.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.915821 | | 7 1 | 1 3 | 33 | | 0.318739 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.048982 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048559 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057314 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051176 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.059542 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7944 % Double Excitation Contribution : 5.2056 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.321667 | | 7 1 | 1 3 | 33 | | 0.879453 | | 7 1 | 2 3 | 34 | | -0.251991 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.055691 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059046 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053179 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.074757 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045632 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573443 15.604181 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.830162034071250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0707 % Double Excitation Contribution : 4.9293 % ||T1||/||T2|| : 4.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.915897 | | 7 1 | 1 3 | 33 | | 0.318761 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.048917 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048496 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057183 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051082 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.059402 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044404 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a 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= 0.914654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5620248087 15.2934730063 2 0.5979891781 16.2721132775 3 0.9112057102 24.7951686738 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.841580346483326 @@ 7 2 -106.805615977172920 @@ 7 3 -106.492399445059476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2132 % / 0.9740 % ||T1||/||T2|| : 9.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.764287 | | 7 1 | 1 3 | 33 | | 0.596352 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022934 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022801 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.2962 % / 1.2089 % ||T1||/||T2|| : 8.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.622412 | | 7 1 | 1 3 | 33 | | 0.702842 | | 7 1 | 2 3 | 34 | | -0.305741 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1388 % Double Excitation Contribution (+/-): 0.3740 % / 1.4872 % ||T1||/||T2|| : 7.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.349293 | | 7 1 | 1 3 | 33 | | 0.324765 | | 7 1 | 2 3 | 34 | | 0.847599 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.048777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027285 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= 0.911206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562018 15.293293 2 0.597982 16.271923 3 0.911199 24.794987 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.492406136137731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2132 % / 0.9740 % ||T1||/||T2|| : 9.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.764286 | | 7 1 | 1 3 | 33 | | 0.596354 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022934 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022801 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.2962 % / 1.2089 % ||T1||/||T2|| : 8.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.622396 | | 7 1 | 1 3 | 33 | | 0.702859 | | 7 1 | 2 3 | 34 | | -0.305737 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1388 % Double Excitation Contribution (+/-): 0.3740 % / 1.4872 % ||T1||/||T2|| : 7.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.349293 | | 7 1 | 1 3 | 33 | | 0.324748 | | 7 1 | 2 3 | 34 | | 0.847606 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.048777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027285 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= 0.597982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561902 15.290130 2 0.598024 16.273074 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.805580687497297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution (+/-): 0.2087 % / 0.9553 % ||T1||/||T2|| : 9.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.764388 | | 7 1 | 1 3 | 33 | | 0.596471 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022470 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022399 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5276 % Double Excitation Contribution (+/-): 0.2904 % / 1.1820 % ||T1||/||T2|| : 8.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.621181 | | 7 1 | 1 3 | 33 | | 0.704075 | | 7 1 | 2 3 | 34 | | -0.305949 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026452 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.030988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024268 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561890 15.289810 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 -106.841714970065055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8380 % Double Excitation Contribution (+/-): 0.2083 % / 0.9537 % ||T1||/||T2|| : 9.2227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.764396 | | 7 1 | 1 3 | 33 | | 0.596486 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022431 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022368 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.031401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021559 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a 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= 0.967760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9030204679 24.5724369014 2 0.9045523459 24.6141214225 3 0.9667564794 26.3067819978 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.500584687334438 @@ 8 2 -106.499052809322649 @@ 8 3 -106.436848675854435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8644 % Double Excitation Contribution : 5.1356 % ||T1||/||T2|| : 4.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649072 | | 6 3 | 2 1 | 42 | | -0.224195 | | 7 2 | 1 1 | 25 | | 0.649072 | | 7 2 | 2 1 | 26 | | -0.224195 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.053166 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.053166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0617 % Double Excitation Contribution : 3.9383 % ||T1||/||T2|| : 4.9388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649274 | | 6 3 | 2 1 | 42 | | -0.237664 | | 7 2 | 1 1 | 25 | | -0.649274 | | 7 2 | 2 1 | 26 | | 0.237664 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041130 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8088 % Double Excitation Contribution : 5.1912 % ||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 | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.969480 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052121 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052121 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.053500 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.046840 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.046840 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045568 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= 0.966756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903020 24.572429 2 0.904552 24.614102 3 0.966756 26.306781 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 -106.436848696203214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8644 % Double Excitation Contribution : 5.1356 % ||T1||/||T2|| : 4.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649073 | | 6 3 | 2 1 | 42 | | -0.224195 | | 7 2 | 1 1 | 25 | | 0.649073 | | 7 2 | 2 1 | 26 | | -0.224195 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.053166 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.053166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0617 % Double Excitation Contribution : 3.9383 % ||T1||/||T2|| : 4.9388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649274 | | 6 3 | 2 1 | 42 | | -0.237664 | | 7 2 | 1 1 | 25 | | -0.649274 | | 7 2 | 2 1 | 26 | | 0.237664 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041130 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8088 % Double Excitation Contribution : 5.1912 % ||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 | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.969480 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052121 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052121 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.053500 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.046840 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.046840 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045569 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= 0.904552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903053 24.573326 2 0.904562 24.614372 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.499043611587169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8902 % Double Excitation Contribution : 5.1098 % ||T1||/||T2|| : 4.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649175 | | 6 3 | 2 1 | 42 | | -0.224189 | | 7 2 | 1 1 | 25 | | 0.649175 | | 7 2 | 2 1 | 26 | | -0.224189 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052899 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0785 % Double Excitation Contribution : 3.9215 % ||T1||/||T2|| : 4.9498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649343 | | 6 3 | 2 1 | 42 | | -0.237651 | | 7 2 | 1 1 | 25 | | -0.649343 | | 7 2 | 2 1 | 26 | | 0.237651 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.040904 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.040904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039606 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.903053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903053 24.573315 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 -106.500552404132094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8902 % Double Excitation Contribution : 5.1098 % ||T1||/||T2|| : 4.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649175 | | 6 3 | 2 1 | 42 | | -0.224189 | | 7 2 | 1 1 | 25 | | 0.649175 | | 7 2 | 2 1 | 26 | | -0.224189 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052899 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045210 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a 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= 0.959144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8796314379 23.9359890212 2 0.9012265571 24.5236221068 3 0.9579825051 26.0680300130 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.523973717282686 @@ 8 2 -106.502378598081933 @@ 8 3 -106.445622650120768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8810 % Double Excitation Contribution (+/-): 0.2814 % / 0.8376 % ||T1||/||T2|| : 9.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.234777 | | 6 3 | 1 1 | 41 | | 0.622780 | | 6 3 | 2 1 | 42 | | -0.270132 | | 7 2 | 1 1 | 25 | | 0.622780 | | 7 2 | 2 1 | 26 | | -0.270132 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006427 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009734 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004489 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006427 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004440 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006815 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007285 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005239 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006524 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010613 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005741 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005188 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009982 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004636 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004579 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012220 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009942 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005546 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004380 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004307 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005239 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006524 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006815 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007285 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004579 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010613 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005741 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005188 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009982 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004636 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005546 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004380 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012220 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009942 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004307 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005233 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004638 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004386 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013348 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008475 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007179 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015432 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018915 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006693 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009469 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005254 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007149 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009659 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008167 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009534 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004236 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006674 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017201 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006978 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012772 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004319 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007152 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015656 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009995 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007638 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004648 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005233 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004638 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004386 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015656 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009995 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007638 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004648 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015432 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018915 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006693 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009469 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005254 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007149 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009659 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008167 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009534 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004236 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006674 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017201 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006978 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012772 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004319 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009734 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013348 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004489 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008475 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007179 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007152 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007029 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3342 % Double Excitation Contribution (+/-): 0.3474 % / 1.3184 % ||T1||/||T2|| : 7.6831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.655426 | | 6 3 | 2 1 | 42 | | 0.244166 | | 7 2 | 1 1 | 25 | | 0.655426 | | 7 2 | 2 1 | 26 | | -0.244166 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027993 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4674 % Double Excitation Contribution (+/-): 0.1933 % / 1.3393 % ||T1||/||T2|| : 8.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.959027 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026115 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026115 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.032212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024759 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= 0.957983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879629 23.935933 2 0.901225 24.523568 3 0.957981 26.067994 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 -106.445623964706883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8810 % Double Excitation Contribution (+/-): 0.2814 % / 0.8376 % ||T1||/||T2|| : 9.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.234775 | | 6 3 | 1 1 | 41 | | 0.622781 | | 6 3 | 2 1 | 42 | | -0.270133 | | 7 2 | 1 1 | 25 | | 0.622781 | | 7 2 | 2 1 | 26 | | -0.270133 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006426 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009734 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004489 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006426 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004440 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006815 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007285 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005239 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006524 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010613 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005741 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005188 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009982 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004636 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004579 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012220 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009942 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005546 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004380 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004307 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005239 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006524 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006815 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007285 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004579 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010613 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005741 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005188 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009982 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004636 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005546 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004380 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012220 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009942 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004307 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005233 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004638 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004386 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013348 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008475 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007179 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015432 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018915 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006693 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009469 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005254 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007149 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009659 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008167 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009534 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004236 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006674 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017201 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006978 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012772 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004319 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007152 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015656 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009995 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007638 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004648 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005233 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004638 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004386 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015656 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009995 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007638 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004648 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015432 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018915 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006693 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009469 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005254 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007149 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009659 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008167 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009534 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004236 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006674 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017201 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006978 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012772 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004319 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009734 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013348 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004489 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008475 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007179 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007152 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007029 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3342 % Double Excitation Contribution (+/-): 0.3474 % / 1.3184 % ||T1||/||T2|| : 7.6831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.655426 | | 6 3 | 2 1 | 42 | | 0.244166 | | 7 2 | 1 1 | 25 | | 0.655426 | | 7 2 | 2 1 | 26 | | -0.244166 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027993 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4674 % Double Excitation Contribution (+/-): 0.1933 % / 1.3393 % ||T1||/||T2|| : 8.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.959027 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026115 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026115 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.032212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024759 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= 0.901225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879622 23.935731 2 0.901255 24.524401 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.502349971447273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8857 % Double Excitation Contribution (+/-): 0.2799 % / 0.8344 % ||T1||/||T2|| : 9.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.234782 | | 6 3 | 1 1 | 41 | | 0.622813 | | 6 3 | 2 1 | 42 | | -0.270101 | | 7 2 | 1 1 | 25 | | 0.622813 | | 7 2 | 2 1 | 26 | | -0.270101 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006419 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009691 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004483 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007703 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006419 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004429 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006807 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007283 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005233 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006522 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010593 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005723 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005178 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009973 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004634 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004572 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012152 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009923 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005537 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004375 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004300 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005233 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006522 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006807 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007283 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004572 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010593 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005723 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005178 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009973 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004634 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005537 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004375 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012152 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009923 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004300 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005227 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004633 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004384 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013298 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008464 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007170 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015345 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018825 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006659 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009428 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005246 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007135 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009642 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008155 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009522 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004235 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006672 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017119 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006958 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012751 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004313 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007151 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015604 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009984 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007631 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004649 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005227 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004633 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004384 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015604 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009984 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007631 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004649 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015345 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018825 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006659 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009428 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005246 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007135 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009642 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008155 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009522 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004235 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006672 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017119 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006958 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012751 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004313 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009691 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013298 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004483 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008464 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007703 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007170 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007151 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007012 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.004222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3421 % Double Excitation Contribution (+/-): 0.3454 % / 1.3125 % ||T1||/||T2|| : 7.7019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.655466 | | 6 3 | 2 1 | 42 | | 0.244140 | | 7 2 | 1 1 | 25 | | 0.655466 | | 7 2 | 2 1 | 26 | | -0.244140 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027879 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025752 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879621 23.935718 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.523983671612086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8873 % Double Excitation Contribution (+/-): 0.2794 % / 0.8333 % ||T1||/||T2|| : 9.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.234787 | | 6 3 | 1 1 | 41 | | 0.622824 | | 6 3 | 2 1 | 42 | | -0.270088 | | 7 2 | 1 1 | 25 | | 0.622824 | | 7 2 | 2 1 | 26 | | -0.270088 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006416 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009678 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004479 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007697 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006416 | | 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004426 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006803 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007282 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005228 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006521 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010586 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005718 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005175 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009970 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004633 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004569 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012133 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009916 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004964 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005534 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004374 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004298 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005228 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006521 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006803 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007282 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004569 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010586 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005718 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005175 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009970 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004633 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005534 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004374 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012133 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009916 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004964 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004298 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005222 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004629 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004383 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013282 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008458 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007166 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015321 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018799 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006649 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009415 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005243 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007130 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009635 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008150 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009517 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004233 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006670 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017096 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006952 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012743 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004311 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007149 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015585 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009978 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007627 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004647 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005222 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004629 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004383 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015585 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009978 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007627 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004647 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015321 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018799 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006649 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009415 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005243 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007130 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009635 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008150 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009517 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004233 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006670 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017096 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006952 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012743 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004311 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009678 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013282 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004479 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008458 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007697 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007166 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007149 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007008 | | 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004219 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9604753446 Total MP2 energy: -107.3815382659 Total CC2 energy: -107.3827772002 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6083287 | 16.55347 | 133512.714 | 96.75 | | ^1Ag | 2 | 0.6363069 | 17.31479 | 139653.222 | 96.20 | | ^1Ag | 3 | 0.7276843 | 19.80130 | 159708.239 | 95.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5467830 | 14.87872 | 120005.000 | 99.37 | | ^3Ag | 2 | 0.6166201 | 16.77909 | 135332.458 | 98.60 | | ^3Ag | 3 | 0.7150764 | 19.45822 | 156941.120 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6113214 | 16.63490 | 134169.538 | 96.44 | | ^1B3u | 2 | 0.6230525 | 16.95412 | 136744.213 | 96.39 | | ^1B3u | 3 | 0.9091479 | 24.73917 | 199534.896 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5441106 | 14.80600 | 119418.469 | 99.29 | | ^3B3u | 2 | 0.6129492 | 16.67919 | 134526.788 | 98.76 | | ^3B3u | 3 | 0.8806904 | 23.96481 | 193289.210 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6113214 | 16.63490 | 134169.538 | 96.44 | | ^1B2u | 2 | 0.6230525 | 16.95412 | 136744.213 | 96.39 | | ^1B2u | 3 | 0.9091479 | 24.73917 | 199534.896 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5441106 | 14.80600 | 119418.469 | 99.29 | | ^3B2u | 2 | 0.6129492 | 16.67919 | 134526.788 | 98.76 | | ^3B2u | 3 | 0.8806904 | 23.96481 | 193289.210 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9141978 | 24.87659 | 200643.231 | 96.56 | | ^1B1g | 2 | 0.9188532 | 25.00327 | 201664.964 | 96.60 | | ^1B1g | 3 | 1.0089686 | 27.45543 | 221443.004 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9056733 | 24.64462 | 198772.308 | 98.87 | | ^3B1g | 2 | 0.9198885 | 25.03144 | 201892.182 | 98.77 | | ^3B1g | 3 | 0.9956410 | 27.09277 | 218517.948 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5821925 | 15.84226 | 127776.490 | 96.60 | | ^1B1u | 2 | 0.6266704 | 17.05257 | 137538.254 | 95.75 | | ^1B1u | 3 | 0.6967325 | 18.95906 | 152915.101 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5388321 | 14.66237 | 118259.972 | 99.38 | | ^3B1u | 2 | 0.6211460 | 16.90224 | 136325.780 | 98.71 | | ^3B1u | 3 | 0.6878595 | 18.71761 | 150967.714 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5754382 | 15.65847 | 126294.093 | 96.70 | | ^1B2g | 2 | 0.6292738 | 17.12341 | 138109.639 | 96.38 | | ^1B2g | 3 | 0.9390407 | 25.55260 | 206095.615 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5639486 | 15.34582 | 123772.402 | 99.19 | | ^3B2g | 2 | 0.5995130 | 16.31358 | 131577.901 | 98.94 | | ^3B2g | 3 | 0.9140496 | 24.87256 | 200610.701 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5754382 | 15.65847 | 126294.093 | 96.70 | | ^1B3g | 2 | 0.6292738 | 17.12341 | 138109.639 | 96.38 | | ^1B3g | 3 | 0.9390407 | 25.55260 | 206095.615 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5639486 | 15.34582 | 123772.402 | 99.19 | | ^3B3g | 2 | 0.5995130 | 16.31358 | 131577.901 | 98.94 | | ^3B3g | 3 | 0.9140496 | 24.87256 | 200610.701 | 98.79 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9081545 | 24.71214 | 199316.871 | 97.18 | | ^1Au | 2 | 0.9097522 | 24.75562 | 199667.521 | 96.94 | | ^1Au | 3 | 0.9727568 | 26.47006 | 213495.442 | 97.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8824580 | 24.01290 | 193677.151 | 99.16 | | ^3Au | 2 | 0.9087488 | 24.72831 | 199447.317 | 98.95 | | ^3Au | 3 | 0.9648028 | 26.25362 | 211749.746 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.7744485079 2 ^1Ag -106.7464702976 3 ^1Ag -106.6550929136 1 ^3Ag -106.8359941815 2 ^3Ag -106.7661571439 3 ^3Ag -106.6677008378 1 ^1B3u -106.7714558002 2 ^1B3u -106.7597247140 3 ^1B3u -106.4736293125 1 ^3B3u -106.8386666136 2 ^3B3u -106.7698280464 3 ^3B3u -106.5020867522 1 ^1B2u -106.7714558002 2 ^1B2u -106.7597247140 3 ^1B2u -106.4736293125 1 ^3B2u -106.8386666136 2 ^3B2u -106.7698280464 3 ^3B2u -106.5020867522 1 ^1B1g -106.4685793667 2 ^1B1g -106.4639240049 3 ^1B1g -106.3738086273 1 ^3B1g -106.4771039158 2 ^3B1g -106.4628887244 3 ^3B1g -106.3871361620 1 ^1B1u -106.8005846675 2 ^1B1u -106.7561067982 3 ^1B1u -106.6860447271 1 ^3B1u -106.8439451148 2 ^3B1u -106.7616312377 3 ^3B1u -106.6949176751 1 ^1B2g -106.8073389664 2 ^1B2g -106.7535033754 3 ^1B2g -106.4437364755 1 ^3B2g -106.8188286343 2 ^3B2g -106.7832641670 3 ^3B2g -106.4687275839 1 ^1B3g -106.8073389664 2 ^1B3g -106.7535033754 3 ^1B3g -106.4437364755 1 ^3B3g -106.8188286343 2 ^3B3g -106.7832641670 3 ^3B3g -106.4687275839 1 ^1Au -106.4746227072 2 ^1Au -106.4730250284 3 ^1Au -106.4100203828 1 ^3Au -106.5003191633 2 ^3Au -106.4740283512 3 ^3Au -106.4179743601 Total SCF energy: -106.9604753446 Total RSTAR energy: -107.3827772002 Total CCSD energy: -107.3934160470 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6098435 | 16.59469 | 133845.172 | 96.21 | | ^1Ag | 2 | 0.6383676 | 17.37087 | 140105.496 | 95.72 | | ^1Ag | 3 | 0.7309282 | 19.88957 | 160420.204 | 95.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5459990 | 14.85739 | 119832.924 | 99.27 | | ^3Ag | 2 | 0.6197595 | 16.86451 | 136021.484 | 98.57 | | ^3Ag | 3 | 0.7175221 | 19.52477 | 157477.887 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6098965 | 16.59613 | 133856.802 | 95.69 | | ^1B3u | 2 | 0.6243536 | 16.98953 | 137029.781 | 95.89 | | ^1B3u | 3 | 0.9088471 | 24.73099 | 199468.870 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5427283 | 14.76839 | 119115.099 | 99.15 | | ^3B3u | 2 | 0.6130453 | 16.68181 | 134547.894 | 98.66 | | ^3B3u | 3 | 0.8798446 | 23.94179 | 193103.578 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6098965 | 16.59613 | 133856.802 | 95.69 | | ^1B2u | 2 | 0.6243536 | 16.98953 | 137029.781 | 95.89 | | ^1B2u | 3 | 0.9088471 | 24.73099 | 199468.870 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5427283 | 14.76839 | 119115.099 | 99.15 | | ^3B2u | 2 | 0.6130453 | 16.68181 | 134547.894 | 98.66 | | ^3B2u | 3 | 0.8798446 | 23.94179 | 193103.578 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9132614 | 24.85111 | 200437.715 | 96.08 | | ^1B1g | 2 | 0.9173415 | 24.96213 | 201333.182 | 96.02 | | ^1B1g | 3 | 1.0026371 | 27.28314 | 220053.407 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9040867 | 24.60145 | 198424.083 | 98.76 | | ^3B1g | 2 | 0.9184395 | 24.99201 | 201574.172 | 98.67 | | ^3B1g | 3 | 0.9904474 | 26.95145 | 217378.081 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5814810 | 15.82290 | 127620.320 | 95.74 | | ^1B1u | 2 | 0.6295802 | 17.13175 | 138176.879 | 95.36 | | ^1B1u | 3 | 0.6992096 | 19.02646 | 153458.772 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5379325 | 14.63789 | 118062.527 | 99.27 | | ^3B1u | 2 | 0.6231383 | 16.95646 | 136763.043 | 98.68 | | ^3B1u | 3 | 0.6905522 | 18.79088 | 151558.691 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5741922 | 15.62456 | 126020.618 | 95.94 | | ^1B2g | 2 | 0.6299855 | 17.14278 | 138265.836 | 95.84 | | ^1B2g | 3 | 0.9410470 | 25.60719 | 206535.932 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5622015 | 15.29828 | 123388.960 | 99.04 | | ^3B2g | 2 | 0.5993807 | 16.30998 | 131548.854 | 98.82 | | ^3B2g | 3 | 0.9146542 | 24.88901 | 200743.381 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5741922 | 15.62456 | 126020.618 | 95.94 | | ^1B3g | 2 | 0.6299855 | 17.14278 | 138265.836 | 95.84 | | ^1B3g | 3 | 0.9410470 | 25.60719 | 206535.932 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5622015 | 15.29828 | 123388.960 | 99.04 | | ^3B3g | 2 | 0.5993807 | 16.30998 | 131548.854 | 98.82 | | ^3B3g | 3 | 0.9146542 | 24.88901 | 200743.381 | 98.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9065747 | 24.66915 | 198970.141 | 96.03 | | ^1Au | 2 | 0.9073548 | 24.69038 | 199141.354 | 96.85 | | ^1Au | 3 | 0.9677596 | 26.33408 | 212398.676 | 95.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8811137 | 23.97632 | 193382.109 | 99.12 | | ^3Au | 2 | 0.9048833 | 24.62313 | 198598.932 | 98.74 | | ^3Au | 3 | 0.9591444 | 26.09965 | 210507.868 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.7835725640 2 ^1Ag -106.7550484313 3 ^1Ag -106.6624878086 1 ^3Ag -106.8474170678 2 ^3Ag -106.7736565582 3 ^3Ag -106.6758939924 1 ^1B3u -106.7835195776 2 ^1B3u -106.7690624188 3 ^1B3u -106.4845689939 1 ^3B3u -106.8506877177 2 ^3B3u -106.7803707310 3 ^3B3u -106.5135713989 1 ^1B2u -106.7835195776 2 ^1B2u -106.7690624188 3 ^1B2u -106.4845689939 1 ^3B2u -106.8506877177 2 ^3B2u -106.7803707310 3 ^3B2u -106.5135713989 1 ^1B1g -106.4801546121 2 ^1B1g -106.4760745622 3 ^1B1g -106.3907789418 1 ^3B1g -106.4893293935 2 ^3B1g -106.4749765345 3 ^3B1g -106.4029686222 1 ^1B1u -106.8119350767 2 ^1B1u -106.7638358553 3 ^1B1u -106.6942064299 1 ^3B1u -106.8554835862 2 ^3B1u -106.7702777684 3 ^3B1u -106.7028638324 1 ^1B2g -106.8192238561 2 ^1B2g -106.7634305374 3 ^1B2g -106.4523690893 1 ^3B2g -106.8312145755 2 ^3B2g -106.7940353611 3 ^3B2g -106.4787618947 1 ^1B3g -106.8192238561 2 ^1B3g -106.7634305374 3 ^1B3g -106.4523690893 1 ^3B3g -106.8312145755 2 ^3B3g -106.7940353611 3 ^3B3g -106.4787618947 1 ^1Au -106.4868413695 2 ^1Au -106.4860612677 3 ^1Au -106.4256564631 1 ^3Au -106.5123023166 2 ^3Au -106.4885327222 3 ^3Au -106.4342716194 Total SCF energy: -106.9604753446 Total RSTAR energy: -107.3934160470 Total CC3 energy: -107.4036051552 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6085178 | 16.55861 | 133554.211 | 95.35 | | ^1Ag | 2 | 0.6348790 | 17.27594 | 139339.834 | 94.56 | | ^1Ag | 3 | 0.7277329 | 19.80262 | 159718.913 | 94.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5457669 | 14.85107 | 119781.983 | 99.12 | | ^3Ag | 2 | 0.6174573 | 16.80187 | 135516.204 | 98.14 | | ^3Ag | 3 | 0.7149795 | 19.45558 | 156919.851 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6084000 | 16.55541 | 133528.371 | 94.68 | | ^1B3u | 2 | 0.6223688 | 16.93552 | 136594.166 | 94.84 | | ^1B3u | 3 | 0.9046426 | 24.61658 | 198546.094 | 94.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5429201 | 14.77361 | 119157.195 | 98.99 | | ^3B3u | 2 | 0.6110481 | 16.62746 | 134109.549 | 98.29 | | ^3B3u | 3 | 0.8780604 | 23.89324 | 192711.978 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6084000 | 16.55541 | 133528.371 | 94.68 | | ^1B2u | 2 | 0.6223688 | 16.93552 | 136594.166 | 94.84 | | ^1B2u | 3 | 0.9046426 | 24.61658 | 198546.094 | 94.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5429201 | 14.77361 | 119157.195 | 98.99 | | ^3B2u | 2 | 0.6110481 | 16.62746 | 134109.549 | 98.29 | | ^3B2u | 3 | 0.8780604 | 23.89324 | 192711.978 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9093026 | 24.74338 | 199568.841 | 94.88 | | ^1B1g | 2 | 0.9133476 | 24.85345 | 200456.636 | 94.76 | | ^1B1g | 3 | 0.9993264 | 27.19305 | 219326.783 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9007047 | 24.50942 | 197681.831 | 98.34 | | ^3B1g | 2 | 0.9145160 | 24.88524 | 200713.050 | 98.21 | | ^3B1g | 3 | 0.9885501 | 26.89982 | 216961.670 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5799000 | 15.77988 | 127273.330 | 94.83 | | ^1B1u | 2 | 0.6268832 | 17.05836 | 137584.949 | 94.11 | | ^1B1u | 3 | 0.6975453 | 18.98117 | 153093.487 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5377999 | 14.63428 | 118033.428 | 99.12 | | ^3B1u | 2 | 0.6214267 | 16.90988 | 136387.386 | 98.30 | | ^3B1u | 3 | 0.6890119 | 18.74897 | 151220.630 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5734431 | 15.60418 | 125856.216 | 95.07 | | ^1B2g | 2 | 0.6279498 | 17.08738 | 137819.059 | 94.79 | | ^1B2g | 3 | 0.9363404 | 25.47912 | 205502.964 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5618902 | 15.28981 | 123320.640 | 98.84 | | ^3B2g | 2 | 0.5980245 | 16.27307 | 131251.198 | 98.53 | | ^3B2g | 3 | 0.9111990 | 24.79499 | 199985.067 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5734431 | 15.60418 | 125856.216 | 95.07 | | ^1B3g | 2 | 0.6279498 | 17.08738 | 137819.059 | 94.79 | | ^1B3g | 3 | 0.9363404 | 25.47912 | 205502.964 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5618902 | 15.28981 | 123320.640 | 98.84 | | ^3B3g | 2 | 0.5980245 | 16.27307 | 131251.198 | 98.53 | | ^3B3g | 3 | 0.9111990 | 24.79499 | 199985.067 | 98.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9030528 | 24.57332 | 198197.168 | 94.89 | | ^1Au | 2 | 0.9045615 | 24.61437 | 198528.310 | 96.08 | | ^1Au | 3 | 0.9667565 | 26.30678 | 212178.516 | 94.81 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8796215 | 23.93572 | 193054.599 | 98.89 | | ^3Au | 2 | 0.9012552 | 24.52440 | 197802.647 | 98.34 | | ^3Au | 3 | 0.9579812 | 26.06799 | 210252.567 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.7950873878 2 ^1Ag -106.7687261510 3 ^1Ag -106.6758722351 1 ^3Ag -106.8578382778 2 ^3Ag -106.7861478899 3 ^3Ag -106.6886257015 1 ^1B3u -106.7952051264 2 ^1B3u -106.7812363338 3 ^1B3u -106.4989625812 1 ^3B3u -106.8606850207 2 ^3B3u -106.7925570828 3 ^3B3u -106.5255447685 1 ^1B2u -106.7952051264 2 ^1B2u -106.7812363338 3 ^1B2u -106.4989625812 1 ^3B2u -106.8606850207 2 ^3B2u -106.7925570828 3 ^3B2u -106.5255447685 1 ^1B1g -106.4943025994 2 ^1B1g -106.4902575102 3 ^1B1g -106.4042787943 1 ^3B1g -106.5029004522 2 ^3B1g -106.4890892019 3 ^3B1g -106.4150550386 1 ^1B1u -106.8237051904 2 ^1B1u -106.7767219974 3 ^1B1u -106.7060598962 1 ^3B1u -106.8658052832 2 ^3B1u -106.7821784945 3 ^3B1u -106.7145932637 1 ^1B2g -106.8301620341 2 ^1B2g -106.7756553111 3 ^1B2g -106.4672647480 1 ^3B2g -106.8417149701 2 ^3B2g -106.8055806875 3 ^3B2g -106.4924061361 1 ^1B3g -106.8301620341 2 ^1B3g -106.7756553111 3 ^1B3g -106.4672647480 1 ^3B3g -106.8417149701 2 ^3B3g -106.8055806875 3 ^3B3g -106.4924061361 1 ^1Au -106.5005524041 2 ^1Au -106.4990436116 3 ^1Au -106.4368486962 1 ^3Au -106.5239836716 2 ^3Au -106.5023499714 3 ^3Au -106.4456239647 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 66318.603 16635.659 Date and time (Linux) : Fri Jan 24 01:02:23 2020 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 25 minutes 22 seconds Total wall time used in DALTON: 4 hours 37 minutes 17 seconds Date and time (Linux) : Fri Jan 24 01:02:23 2020 Host name : nazare090.cluster